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Sample records for solvation energy model

  1. Incorporation of Hydrogen Bond Angle Dependency into the Generalized Solvation Free Energy Density Model.

    Science.gov (United States)

    Ma, Songling; Hwang, Sungbo; Lee, Sehan; Acree, William E; No, Kyoung Tai

    2018-04-23

    To describe the physically realistic solvation free energy surface of a molecule in a solvent, a generalized version of the solvation free energy density (G-SFED) calculation method has been developed. In the G-SFED model, the contribution from the hydrogen bond (HB) between a solute and a solvent to the solvation free energy was calculated as the product of the acidity of the donor and the basicity of the acceptor of an HB pair. The acidity and basicity parameters of a solute were derived using the summation of acidities and basicities of the respective acidic and basic functional groups of the solute, and that of the solvent was experimentally determined. Although the contribution of HBs to the solvation free energy could be evenly distributed to grid points on the surface of a molecule, the G-SFED model was still inadequate to describe the angle dependency of the HB of a solute with a polarizable continuum solvent. To overcome this shortcoming of the G-SFED model, the contribution of HBs was formulated using the geometric parameters of the grid points described in the HB coordinate system of the solute. We propose an HB angle dependency incorporated into the G-SFED model, i.e., the G-SFED-HB model, where the angular-dependent acidity and basicity densities are defined and parametrized with experimental data. The G-SFED-HB model was then applied to calculate the solvation free energies of organic molecules in water, various alcohols and ethers, and the log P values of diverse organic molecules, including peptides and a protein. Both the G-SFED model and the G-SFED-HB model reproduced the experimental solvation free energies with similar accuracy, whereas the distributions of the SFED on the molecular surface calculated by the G-SFED and G-SFED-HB models were quite different, especially for molecules having HB donors or acceptors. Since the angle dependency of HBs was included in the G-SFED-HB model, the SFED distribution of the G-SFED-HB model is well described

  2. A linear solvation energy relationship model of organic chemical partitioning to dissolved organic carbon.

    Science.gov (United States)

    Kipka, Undine; Di Toro, Dominic M

    2011-09-01

    Predicting the association of contaminants with both particulate and dissolved organic matter is critical in determining the fate and bioavailability of chemicals in environmental risk assessment. To date, the association of a contaminant to particulate organic matter is considered in many multimedia transport models, but the effect of dissolved organic matter is typically ignored due to a lack of either reliable models or experimental data. The partition coefficient to dissolved organic carbon (K(DOC)) may be used to estimate the fraction of a contaminant that is associated with dissolved organic matter. Models relating K(DOC) to the octanol-water partition coefficient (K(OW)) have not been successful for many types of dissolved organic carbon in the environment. Instead, linear solvation energy relationships are proposed to model the association of chemicals with dissolved organic matter. However, more chemically diverse K(DOC) data are needed to produce a more robust model. For humic acid dissolved organic carbon, the linear solvation energy relationship predicts log K(DOC) with a root mean square error of 0.43. Copyright © 2011 SETAC.

  3. Solvation free energies and partition coefficients with the coarse-grained and hybrid all-atom/coarse-grained MARTINI models.

    Science.gov (United States)

    Genheden, Samuel

    2017-10-01

    We present the estimation of solvation free energies of small solutes in water, n-octanol and hexane using molecular dynamics simulations with two MARTINI models at different resolutions, viz. the coarse-grained (CG) and the hybrid all-atom/coarse-grained (AA/CG) models. From these estimates, we also calculate the water/hexane and water/octanol partition coefficients. More than 150 small, organic molecules were selected from the Minnesota solvation database and parameterized in a semi-automatic fashion. Using either the CG or hybrid AA/CG models, we find considerable deviations between the estimated and experimental solvation free energies in all solvents with mean absolute deviations larger than 10 kJ/mol, although the correlation coefficient is between 0.55 and 0.75 and significant. There is also no difference between the results when using the non-polarizable and polarizable water model, although we identify some improvements when using the polarizable model with the AA/CG solutes. In contrast to the estimated solvation energies, the estimated partition coefficients are generally excellent with both the CG and hybrid AA/CG models, giving mean absolute deviations between 0.67 and 0.90 log units and correlation coefficients larger than 0.85. We analyze the error distribution further and suggest avenues for improvements.

  4. Solvation free energies and partition coefficients with the coarse-grained and hybrid all-atom/coarse-grained MARTINI models

    Science.gov (United States)

    Genheden, Samuel

    2017-10-01

    We present the estimation of solvation free energies of small solutes in water, n-octanol and hexane using molecular dynamics simulations with two MARTINI models at different resolutions, viz. the coarse-grained (CG) and the hybrid all-atom/coarse-grained (AA/CG) models. From these estimates, we also calculate the water/hexane and water/octanol partition coefficients. More than 150 small, organic molecules were selected from the Minnesota solvation database and parameterized in a semi-automatic fashion. Using either the CG or hybrid AA/CG models, we find considerable deviations between the estimated and experimental solvation free energies in all solvents with mean absolute deviations larger than 10 kJ/mol, although the correlation coefficient is between 0.55 and 0.75 and significant. There is also no difference between the results when using the non-polarizable and polarizable water model, although we identify some improvements when using the polarizable model with the AA/CG solutes. In contrast to the estimated solvation energies, the estimated partition coefficients are generally excellent with both the CG and hybrid AA/CG models, giving mean absolute deviations between 0.67 and 0.90 log units and correlation coefficients larger than 0.85. We analyze the error distribution further and suggest avenues for improvements.

  5. Affine-response model of molecular solvation of ions: Accurate predictions of asymmetric charging free energies

    Czech Academy of Sciences Publication Activity Database

    Bardhan, J. P.; Jungwirth, Pavel; Makowski, L.

    Roč. 137, č. 12 ( 2012 ), 124101/1-124101/6 ISSN 0021-9606 R&D Projects: GA MŠk LH12001 Institutional research plan: CEZ:AV0Z40550506 Keywords : ion solvation * continuum models * linear response Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.164, year: 2012

  6. Affine-response model of molecular solvation of ions: Accurate predictions of asymmetric charging free energies.

    Science.gov (United States)

    Bardhan, Jaydeep P; Jungwirth, Pavel; Makowski, Lee

    2012-09-28

    Two mechanisms have been proposed to drive asymmetric solvent response to a solute charge: a static potential contribution similar to the liquid-vapor potential, and a steric contribution associated with a water molecule's structure and charge distribution. In this work, we use free-energy perturbation molecular-dynamics calculations in explicit water to show that these mechanisms act in complementary regimes; the large static potential (∼44 kJ/mol/e) dominates asymmetric response for deeply buried charges, and the steric contribution dominates for charges near the solute-solvent interface. Therefore, both mechanisms must be included in order to fully account for asymmetric solvation in general. Our calculations suggest that the steric contribution leads to a remarkable deviation from the popular "linear response" model in which the reaction potential changes linearly as a function of charge. In fact, the potential varies in a piecewise-linear fashion, i.e., with different proportionality constants depending on the sign of the charge. This discrepancy is significant even when the charge is completely buried, and holds for solutes larger than single atoms. Together, these mechanisms suggest that implicit-solvent models can be improved using a combination of affine response (an offset due to the static potential) and piecewise-linear response (due to the steric contribution).

  7. Affine-response model of molecular solvation of ions: Accurate predictions of asymmetric charging free energies

    Science.gov (United States)

    Bardhan, Jaydeep P.; Jungwirth, Pavel; Makowski, Lee

    2012-01-01

    Two mechanisms have been proposed to drive asymmetric solvent response to a solute charge: a static potential contribution similar to the liquid-vapor potential, and a steric contribution associated with a water molecule's structure and charge distribution. In this work, we use free-energy perturbation molecular-dynamics calculations in explicit water to show that these mechanisms act in complementary regimes; the large static potential (∼44 kJ/mol/e) dominates asymmetric response for deeply buried charges, and the steric contribution dominates for charges near the solute-solvent interface. Therefore, both mechanisms must be included in order to fully account for asymmetric solvation in general. Our calculations suggest that the steric contribution leads to a remarkable deviation from the popular “linear response” model in which the reaction potential changes linearly as a function of charge. In fact, the potential varies in a piecewise-linear fashion, i.e., with different proportionality constants depending on the sign of the charge. This discrepancy is significant even when the charge is completely buried, and holds for solutes larger than single atoms. Together, these mechanisms suggest that implicit-solvent models can be improved using a combination of affine response (an offset due to the static potential) and piecewise-linear response (due to the steric contribution). PMID:23020318

  8. Generalized linear solvation energy model applied to solute partition coefficients in ionic liquid-supercritical carbon dioxide systems

    Czech Academy of Sciences Publication Activity Database

    Planeta, Josef; Karásek, Pavel; Hohnová, Barbora; Šťavíková, Lenka; Roth, Michal

    2012-01-01

    Roč. 1250, SI (2012), s. 54-62 ISSN 0021-9673 R&D Projects: GA ČR(CZ) GAP206/11/0138; GA ČR(CZ) GAP106/12/0522; GA ČR(CZ) GPP503/11/P523 Institutional research plan: CEZ:AV0Z40310501 Keywords : ionic liquid * supercritical carbon dioxide * solvation energy model Subject RIV: BJ - Thermodynamics Impact factor: 4.612, year: 2012

  9. Performance of the SMD and SM8 models for predicting solvation free energy of neutral solutes in methanol, dimethyl sulfoxide and acetonitrile

    Science.gov (United States)

    Zanith, Caroline C.; Pliego, Josefredo R.

    2015-03-01

    The continuum solvation models SMD and SM8 were developed using 2,346 solvation free energy values for 318 neutral molecules in 91 solvents as reference. However, no solvation data of neutral solutes in methanol was used in the parametrization, while only few solvation free energy values of solutes in dimethyl sulfoxide and acetonitrile were used. In this report, we have tested the performance of the models for these important solvents. Taking data from literature, we have generated solvation free energy, enthalpy and entropy values for 37 solutes in methanol, 21 solutes in dimethyl sulfoxide and 19 solutes in acetonitrile. Both SMD and SM8 models have presented a good performance in methanol and acetonitrile, with mean unsigned error equal or less than 0.66 and 0.55 kcal mol-1 in methanol and acetonitrile, respectively. However, the correlation is worse in dimethyl sulfoxide, where the SMD and SM8 methods present mean unsigned error of 1.02 and 0.95 kcal mol-1, respectively. Our results point out the SMx family of models need be improved for dimethyl sulfoxide solvent.

  10. Advanced dielectric continuum model of preferential solvation

    Science.gov (United States)

    Basilevsky, Mikhail; Odinokov, Alexey; Nikitina, Ekaterina; Grigoriev, Fedor; Petrov, Nikolai; Alfimov, Mikhail

    2009-01-01

    A continuum model for solvation effects in binary solvent mixtures is formulated in terms of the density functional theory. The presence of two variables, namely, the dimensionless solvent composition y and the dimensionless total solvent density z, is an essential feature of binary systems. Their coupling, hidden in the structure of the local dielectric permittivity function, is postulated at the phenomenological level. Local equilibrium conditions are derived by a variation in the free energy functional expressed in terms of the composition and density variables. They appear as a pair of coupled equations defining y and z as spatial distributions. We consider the simplest spherically symmetric case of the Born-type ion immersed in the benzene/dimethylsulfoxide (DMSO) solvent mixture. The profiles of y(R ) and z(R ) along the radius R, which measures the distance from the ion center, are found in molecular dynamics (MD) simulations. It is shown that for a given solute ion z(R ) does not depend significantly on the composition variable y. A simplified solution is then obtained by inserting z(R ), found in the MD simulation for the pure DMSO, in the single equation which defines y(R ). In this way composition dependences of the main solvation effects are investigated. The local density augmentation appears as a peak of z(R ) at the ion boundary. It is responsible for the fine solvation effects missing when the ordinary solvation theories, in which z =1, are applied. These phenomena, studied for negative ions, reproduce consistently the simulation results. For positive ions the simulation shows that z ≫1 (z =5-6 at the maximum of the z peak), which means that an extremely dense solvation shell is formed. In such a situation the continuum description fails to be valid within a consistent parametrization.

  11. Refined Dummy Atom Model of Mg(2+) by Simple Parameter Screening Strategy with Revised Experimental Solvation Free Energy.

    Science.gov (United States)

    Jiang, Yang; Zhang, Haiyang; Feng, Wei; Tan, Tianwei

    2015-12-28

    Metal ions play an important role in the catalysis of metalloenzymes. To investigate metalloenzymes via molecular modeling, a set of accurate force field parameters for metal ions is highly imperative. To extend its application range and improve the performance, the dummy atom model of metal ions was refined through a simple parameter screening strategy using the Mg(2+) ion as an example. Using the AMBER ff03 force field with the TIP3P model, the refined model accurately reproduced the experimental geometric and thermodynamic properties of Mg(2+). Compared with point charge models and previous dummy atom models, the refined dummy atom model yields an enhanced performance for producing reliable ATP/GTP-Mg(2+)-protein conformations in three metalloenzyme systems with single or double metal centers. Similar to other unbounded models, the refined model failed to reproduce the Mg-Mg distance and favored a monodentate binding of carboxylate groups, and these drawbacks needed to be considered with care. The outperformance of the refined model is mainly attributed to the use of a revised (more accurate) experimental solvation free energy and a suitable free energy correction protocol. This work provides a parameter screening strategy that can be readily applied to refine the dummy atom models for metal ions.

  12. Communication: modeling charge-sign asymmetric solvation free energies with nonlinear boundary conditions.

    Science.gov (United States)

    Bardhan, Jaydeep P; Knepley, Matthew G

    2014-10-07

    We show that charge-sign-dependent asymmetric hydration can be modeled accurately using linear Poisson theory after replacing the standard electric-displacement boundary condition with a simple nonlinear boundary condition. Using a single multiplicative scaling factor to determine atomic radii from molecular dynamics Lennard-Jones parameters, the new model accurately reproduces MD free-energy calculations of hydration asymmetries for: (i) monatomic ions, (ii) titratable amino acids in both their protonated and unprotonated states, and (iii) the Mobley "bracelet" and "rod" test problems [D. L. Mobley, A. E. Barber II, C. J. Fennell, and K. A. Dill, "Charge asymmetries in hydration of polar solutes," J. Phys. Chem. B 112, 2405-2414 (2008)]. Remarkably, the model also justifies the use of linear response expressions for charging free energies. Our boundary-element method implementation demonstrates the ease with which other continuum-electrostatic solvers can be extended to include asymmetry.

  13. Communication: Modeling charge-sign asymmetric solvation free energies with nonlinear boundary conditions

    International Nuclear Information System (INIS)

    Bardhan, Jaydeep P.; Knepley, Matthew G.

    2014-01-01

    We show that charge-sign-dependent asymmetric hydration can be modeled accurately using linear Poisson theory after replacing the standard electric-displacement boundary condition with a simple nonlinear boundary condition. Using a single multiplicative scaling factor to determine atomic radii from molecular dynamics Lennard-Jones parameters, the new model accurately reproduces MD free-energy calculations of hydration asymmetries for: (i) monatomic ions, (ii) titratable amino acids in both their protonated and unprotonated states, and (iii) the Mobley “bracelet” and “rod” test problems [D. L. Mobley, A. E. Barber II, C. J. Fennell, and K. A. Dill, “Charge asymmetries in hydration of polar solutes,” J. Phys. Chem. B 112, 2405–2414 (2008)]. Remarkably, the model also justifies the use of linear response expressions for charging free energies. Our boundary-element method implementation demonstrates the ease with which other continuum-electrostatic solvers can be extended to include asymmetry

  14. Communication: Modeling charge-sign asymmetric solvation free energies with nonlinear boundary conditions

    Science.gov (United States)

    Bardhan, Jaydeep P.; Knepley, Matthew G.

    2014-01-01

    We show that charge-sign-dependent asymmetric hydration can be modeled accurately using linear Poisson theory after replacing the standard electric-displacement boundary condition with a simple nonlinear boundary condition. Using a single multiplicative scaling factor to determine atomic radii from molecular dynamics Lennard-Jones parameters, the new model accurately reproduces MD free-energy calculations of hydration asymmetries for: (i) monatomic ions, (ii) titratable amino acids in both their protonated and unprotonated states, and (iii) the Mobley “bracelet” and “rod” test problems [D. L. Mobley, A. E. Barber II, C. J. Fennell, and K. A. Dill, “Charge asymmetries in hydration of polar solutes,” J. Phys. Chem. B 112, 2405–2414 (2008)]. Remarkably, the model also justifies the use of linear response expressions for charging free energies. Our boundary-element method implementation demonstrates the ease with which other continuum-electrostatic solvers can be extended to include asymmetry. PMID:25296776

  15. Communication: Modeling charge-sign asymmetric solvation free energies with nonlinear boundary conditions

    Energy Technology Data Exchange (ETDEWEB)

    Bardhan, Jaydeep P. [Department of Mechanical and Industrial Engineering, Northeastern University, Boston, Massachusetts 02115 (United States); Knepley, Matthew G. [Computation Institute, The University of Chicago, Chicago, Illinois 60637 (United States)

    2014-10-07

    We show that charge-sign-dependent asymmetric hydration can be modeled accurately using linear Poisson theory after replacing the standard electric-displacement boundary condition with a simple nonlinear boundary condition. Using a single multiplicative scaling factor to determine atomic radii from molecular dynamics Lennard-Jones parameters, the new model accurately reproduces MD free-energy calculations of hydration asymmetries for: (i) monatomic ions, (ii) titratable amino acids in both their protonated and unprotonated states, and (iii) the Mobley “bracelet” and “rod” test problems [D. L. Mobley, A. E. Barber II, C. J. Fennell, and K. A. Dill, “Charge asymmetries in hydration of polar solutes,” J. Phys. Chem. B 112, 2405–2414 (2008)]. Remarkably, the model also justifies the use of linear response expressions for charging free energies. Our boundary-element method implementation demonstrates the ease with which other continuum-electrostatic solvers can be extended to include asymmetry.

  16. Bounding the electrostatic free energies associated with linear continuum models of molecular solvation.

    Science.gov (United States)

    Bardhan, Jaydeep P; Knepley, Matthew G; Anitescu, Mihai

    2009-03-14

    The importance of electrostatic interactions in molecular biology has driven extensive research toward the development of accurate and efficient theoretical and computational models. Linear continuum electrostatic theory has been surprisingly successful, but the computational costs associated with solving the associated partial differential equations (PDEs) preclude the theory's use in most dynamical simulations. Modern generalized-Born models for electrostatics can reproduce PDE-based calculations to within a few percent and are extremely computationally efficient but do not always faithfully reproduce interactions between chemical groups. Recent work has shown that a boundary-integral-equation formulation of the PDE problem leads naturally to a new approach called boundary-integral-based electrostatics estimation (BIBEE) to approximate electrostatic interactions. In the present paper, we prove that the BIBEE method can be used to rigorously bound the actual continuum-theory electrostatic free energy. The bounds are validated using a set of more than 600 proteins. Detailed numerical results are presented for structures of the peptide met-enkephalin taken from a molecular-dynamics simulation. These bounds, in combination with our demonstration that the BIBEE methods accurately reproduce pairwise interactions, suggest a new approach toward building a highly accurate yet computationally tractable electrostatic model.

  17. Bounding the electrostatic free energies associated with linear continuum models of molecular solvation.

    Energy Technology Data Exchange (ETDEWEB)

    Bardhan, J. P.; Knepley, M. G.; Anitescu, M. (Biosciences Division); ( MCS); (Rush Univ.)

    2009-03-01

    The importance of electrostatic interactions in molecular biology has driven extensive research toward the development of accurate and efficient theoretical and computational models. Linear continuum electrostatic theory has been surprisingly successful, but the computational costs associated with solving the associated partial differential equations (PDEs) preclude the theory's use in most dynamical simulations. Modern generalized-Born models for electrostatics can reproduce PDE-based calculations to within a few percent and are extremely computationally efficient but do not always faithfully reproduce interactions between chemical groups. Recent work has shown that a boundary-integral-equation formulation of the PDE problem leads naturally to a new approach called boundary-integral-based electrostatics estimation (BIBEE) to approximate electrostatic interactions. In the present paper, we prove that the BIBEE method can be used to rigorously bound the actual continuum-theory electrostatic free energy. The bounds are validated using a set of more than 600 proteins. Detailed numerical results are presented for structures of the peptide met-enkephalin taken from a molecular-dynamics simulation. These bounds, in combination with our demonstration that the BIBEE methods accurately reproduce pairwise interactions, suggest a new approach toward building a highly accurate yet computationally tractable electrostatic model.

  18. Cluster expansion of the solvation free energy difference: Systematic improvements in the solvation of single ions

    Science.gov (United States)

    Pliego, Josefredo R.

    2017-07-01

    The cluster expansion method has been used in the imperfect gas theory for several decades. This paper proposes a cluster expansion of the solvation free energy difference. This difference, which results from a change in the solute-solvent potential energy, can be written as the logarithm of a finite series. Similar to the Mayer function, the terms in the series are related to configurational integrals, which makes the integrand relevant only for configurations of the solvent molecules close to the solute. In addition, the terms involve interaction of solute with one, two, and so on solvent molecules. The approach could be used for hybrid quantum mechanical and molecular mechanics methods or mixed cluster-continuum approximation. A simple form of the theory was applied for prediction of pKa in methanol; the results indicated that three explicit methanol molecules and the dielectric continuum lead to a root of mean squared error (RMSE) of only 1.3 pKa units, whereas the pure continuum solvation model based on density method leads to a RMSE of 6.6 pKa units.

  19. Differential geometry based solvation model II: Lagrangian formulation.

    Science.gov (United States)

    Chen, Zhan; Baker, Nathan A; Wei, G W

    2011-12-01

    Solvation is an elementary process in nature and is of paramount importance to more sophisticated chemical, biological and biomolecular processes. The understanding of solvation is an essential prerequisite for the quantitative description and analysis of biomolecular systems. This work presents a Lagrangian formulation of our differential geometry based solvation models. The Lagrangian representation of biomolecular surfaces has a few utilities/advantages. First, it provides an essential basis for biomolecular visualization, surface electrostatic potential map and visual perception of biomolecules. Additionally, it is consistent with the conventional setting of implicit solvent theories and thus, many existing theoretical algorithms and computational software packages can be directly employed. Finally, the Lagrangian representation does not need to resort to artificially enlarged van der Waals radii as often required by the Eulerian representation in solvation analysis. The main goal of the present work is to analyze the connection, similarity and difference between the Eulerian and Lagrangian formalisms of the solvation model. Such analysis is important to the understanding of the differential geometry based solvation model. The present model extends the scaled particle theory of nonpolar solvation model with a solvent-solute interaction potential. The nonpolar solvation model is completed with a Poisson-Boltzmann (PB) theory based polar solvation model. The differential geometry theory of surfaces is employed to provide a natural description of solvent-solute interfaces. The optimization of the total free energy functional, which encompasses the polar and nonpolar contributions, leads to coupled potential driven geometric flow and PB equations. Due to the development of singularities and nonsmooth manifolds in the Lagrangian representation, the resulting potential-driven geometric flow equation is embedded into the Eulerian representation for the purpose of

  20. Incorporating Born solvation energy into the three-dimensional Poisson-Nernst-Planck model to study ion selectivity in KcsA K+ channels

    Science.gov (United States)

    Liu, Xuejiao; Lu, Benzhuo

    2017-12-01

    Potassium channels are much more permeable to potassium than sodium ions, although potassium ions are larger and both carry the same positive charge. This puzzle cannot be solved based on the traditional Poisson-Nernst-Planck (PNP) theory of electrodiffusion because the PNP model treats all ions as point charges, does not incorporate ion size information, and therefore cannot discriminate potassium from sodium ions. The PNP model can qualitatively capture some macroscopic properties of certain channel systems such as current-voltage characteristics, conductance rectification, and inverse membrane potential. However, the traditional PNP model is a continuum mean-field model and has no or underestimates the discrete ion effects, in particular the ion solvation or self-energy (which can be described by Born model). It is known that the dehydration effect (closely related to ion size) is crucial to selective permeation in potassium channels. Therefore, we incorporated Born solvation energy into the PNP model to account for ion hydration and dehydration effects when passing through inhomogeneous dielectric channel environments. A variational approach was adopted to derive a Born-energy-modified PNP (BPNP) model. The model was applied to study a cylindrical nanopore and a realistic KcsA channel, and three-dimensional finite element simulations were performed. The BPNP model can distinguish different ion species by ion radius and predict selectivity for K+ over Na+ in KcsA channels. Furthermore, ion current rectification in the KcsA channel was observed by both the PNP and BPNP models. The I -V curve of the BPNP model for the KcsA channel indicated an inward rectifier effect for K+ (rectification ratio of ˜3 /2 ) but indicated an outward rectifier effect for Na+ (rectification ratio of ˜1 /6 ) .

  1. Generalized Born Models of Macromolecular Solvation Effects

    Science.gov (United States)

    Bashford, Donald; Case, David A.

    2000-10-01

    It would often be useful in computer simulations to use a simple description of solvation effects, instead of explicitly representing the individual solvent molecules. Continuum dielectric models often work well in describing the thermodynamic aspects of aqueous solvation, and approximations to such models that avoid the need to solve the Poisson equation are attractive because of their computational efficiency. Here we give an overview of one such approximation, the generalized Born model, which is simple and fast enough to be used for molecular dynamics simulations of proteins and nucleic acids. We discuss its strengths and weaknesses, both for its fidelity to the underlying continuum model and for its ability to replace explicit consideration of solvent molecules in macromolecular simulations. We focus particularly on versions of the generalized Born model that have a pair-wise analytical form, and therefore fit most naturally into conventional molecular mechanics calculations.

  2. Zero-point energy effects in anion solvation shells.

    Science.gov (United States)

    Habershon, Scott

    2014-05-21

    By comparing classical and quantum-mechanical (path-integral-based) molecular simulations of solvated halide anions X(-) [X = F, Cl, Br and I], we identify an ion-specific quantum contribution to anion-water hydrogen-bond dynamics; this effect has not been identified in previous simulation studies. For anions such as fluoride, which strongly bind water molecules in the first solvation shell, quantum simulations exhibit hydrogen-bond dynamics nearly 40% faster than the corresponding classical results, whereas those anions which form a weakly bound solvation shell, such as iodide, exhibit a quantum effect of around 10%. This observation can be rationalized by considering the different zero-point energy (ZPE) of the water vibrational modes in the first solvation shell; for strongly binding anions, the ZPE of bound water molecules is larger, giving rise to faster dynamics in quantum simulations. These results are consistent with experimental investigations of anion-bound water vibrational and reorientational motion.

  3. Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions

    Science.gov (United States)

    Duignan, Timothy T.; Baer, Marcel D.; Schenter, Gregory K.; Mundy, Chistopher J.

    2017-10-01

    Determining the solvation free energies of single ions in water is one of the most fundamental problems in physical chemistry and yet many unresolved questions remain. In particular, the ability to decompose the solvation free energy into simple and intuitive contributions will have important implications for models of electrolyte solution. Here, we provide definitions of the various types of single ion solvation free energies based on different simulation protocols. We calculate solvation free energies of charged hard spheres using density functional theory interaction potentials with molecular dynamics simulation and isolate the effects of charge and cavitation, comparing to the Born (linear response) model. We show that using uncorrected Ewald summation leads to unphysical values for the single ion solvation free energy and that charging free energies for cations are approximately linear as a function of charge but that there is a small non-linearity for small anions. The charge hydration asymmetry for hard spheres, determined with quantum mechanics, is much larger than for the analogous real ions. This suggests that real ions, particularly anions, are significantly more complex than simple charged hard spheres, a commonly employed representation.

  4. Breaking the polar-nonpolar division in solvation free energy prediction.

    Science.gov (United States)

    Wang, Bao; Wang, Chengzhang; Wu, Kedi; Wei, Guo-Wei

    2018-02-05

    Implicit solvent models divide solvation free energies into polar and nonpolar additive contributions, whereas polar and nonpolar interactions are inseparable and nonadditive. We present a feature functional theory (FFT) framework to break this ad hoc division. The essential ideas of FFT are as follows: (i) representability assumption: there exists a microscopic feature vector that can uniquely characterize and distinguish one molecule from another; (ii) feature-function relationship assumption: the macroscopic features, including solvation free energy, of a molecule is a functional of microscopic feature vectors; and (iii) similarity assumption: molecules with similar microscopic features have similar macroscopic properties, such as solvation free energies. Based on these assumptions, solvation free energy prediction is carried out in the following protocol. First, we construct a molecular microscopic feature vector that is efficient in characterizing the solvation process using quantum mechanics and Poisson-Boltzmann theory. Microscopic feature vectors are combined with macroscopic features, that is, physical observable, to form extended feature vectors. Additionally, we partition a solvation dataset into queries according to molecular compositions. Moreover, for each target molecule, we adopt a machine learning algorithm for its nearest neighbor search, based on the selected microscopic feature vectors. Finally, from the extended feature vectors of obtained nearest neighbors, we construct a functional of solvation free energy, which is employed to predict the solvation free energy of the target molecule. The proposed FFT model has been extensively validated via a large dataset of 668 molecules. The leave-one-out test gives an optimal root-mean-square error (RMSE) of 1.05 kcal/mol. FFT predictions of SAMPL0, SAMPL1, SAMPL2, SAMPL3, and SAMPL4 challenge sets deliver the RMSEs of 0.61, 1.86, 1.64, 0.86, and 1.14 kcal/mol, respectively. Using a test set of 94

  5. Comparative assessment of computational methods for the determination of solvation free energies in alcohol-based molecules.

    Science.gov (United States)

    Martins, Silvia A; Sousa, Sergio F

    2013-06-05

    The determination of differences in solvation free energies between related drug molecules remains an important challenge in computational drug optimization, when fast and accurate calculation of differences in binding free energy are required. In this study, we have evaluated the performance of five commonly used polarized continuum model (PCM) methodologies in the determination of solvation free energies for 53 typical alcohol and alkane small molecules. In addition, the performance of these PCM methods, of a thermodynamic integration (TI) protocol and of the Poisson-Boltzmann (PB) and generalized Born (GB) methods, were tested in the determination of solvation free energies changes for 28 common alkane-alcohol transformations, by the substitution of an hydrogen atom for a hydroxyl substituent. The results show that the solvation model D (SMD) performs better among the PCM-based approaches in estimating solvation free energies for alcohol molecules, and solvation free energy changes for alkane-alcohol transformations, with an average error below 1 kcal/mol for both quantities. However, for the determination of solvation free energy changes on alkane-alcohol transformation, PB and TI yielded better results. TI was particularly accurate in the treatment of hydroxyl groups additions to aromatic rings (0.53 kcal/mol), a common transformation when optimizing drug-binding in computer-aided drug design. Copyright © 2013 Wiley Periodicals, Inc.

  6. Molecular modeling of nucleic Acid structure: electrostatics and solvation.

    Science.gov (United States)

    Bergonzo, Christina; Galindo-Murillo, Rodrigo; Cheatham, Thomas E

    2014-12-19

    This unit presents an overview of computer simulation techniques as applied to nucleic acid systems, ranging from simple in vacuo molecular modeling techniques to more complete all-atom molecular dynamics treatments that include an explicit representation of the environment. The third in a series of four units, this unit focuses on critical issues in solvation and the treatment of electrostatics. UNITS 7.5 & 7.8 introduced the modeling of nucleic acid structure at the molecular level. This included a discussion of how to generate an initial model, how to evaluate the utility or reliability of a given model, and ultimately how to manipulate this model to better understand its structure, dynamics, and interactions. Subject to an appropriate representation of the energy, such as a specifically parameterized empirical force field, the techniques of minimization and Monte Carlo simulation, as well as molecular dynamics (MD) methods, were introduced as a way of sampling conformational space for a better understanding of the relevance of a given model. This discussion highlighted the major limitations with modeling in general. When sampling conformational space effectively, difficult issues are encountered, such as multiple minima or conformational sampling problems, and accurately representing the underlying energy of interaction. In order to provide a realistic model of the underlying energetics for nucleic acids in their native environments, it is crucial to include some representation of solvation (by water) and also to properly treat the electrostatic interactions. These subjects are discussed in detail in this unit. Copyright © 2014 John Wiley & Sons, Inc.

  7. Absolute single-ion solvation free energy scale in methanol determined by the lithium cluster-continuum approach.

    Science.gov (United States)

    Pliego, Josefredo R; Miguel, Elizabeth L M

    2013-05-02

    Absolute solvation free energy of the lithium cation in methanol was calculated by the cluster-continuum quasichemical theory of solvation. Clusters with up to five methanol molecules were investigated using X3LYP, MP2, and MP4 methods with DZVP, 6-311+G(2df,2p), TZVPP+diff, and QZVPP+diff basis sets and including the cluster solvation through the PCM and SMD continuum models. Our calculations have determined a value of -118.1 kcal mol(-1) for the solvation free energy of the lithium, in close agreement with a value of -116.6 kcal mol(-1) consistent with the TATB assumption. Using data of solvation and transfer free energy of a pair of ions, electrode potentials and pKa, we have obtained the solvation free energy of 25 ions in methanol. Our analysis leads to a value of -253.6 kcal mol(-1) for the solvation free energy of the proton, which can be compared with the value of -263.5 kcal mol(-1) obtained by Kelly et al. using the cluster pair approximation. Considering that this difference is due to the methanol surface potential, we have estimated that it corresponds to -0.429 V.

  8. Solvent density inhomogeneities and solvation free energies in supercritical diatomic fluids: a density functional approach.

    Science.gov (United States)

    Husowitz, B; Talanquer, V

    2007-02-07

    Density functional theory is used to explore the solvation properties of a spherical solute immersed in a supercritical diatomic fluid. The solute is modeled as a hard core Yukawa particle surrounded by a diatomic Lennard-Jones fluid represented by two fused tangent spheres using an interaction site approximation. The authors' approach is particularly suitable for thoroughly exploring the effect of different interaction parameters, such as solute-solvent interaction strength and range, solvent-solvent long-range interactions, and particle size, on the local solvent structure and the solvation free energy under supercritical conditions. Their results indicate that the behavior of the local coordination number in homonuclear diatomic fluids follows trends similar to those reported in previous studies for monatomic fluids. The local density augmentation is particularly sensitive to changes in solute size and is affected to a lesser degree by variations in the solute-solvent interaction strength and range. The associated solvation free energies exhibit a nonmonotonous behavior as a function of density for systems with weak solute-solvent interactions. The authors' results suggest that solute-solvent interaction anisotropies have a major influence on the nature and extent of local solvent density inhomogeneities and on the value of the solvation free energies in supercritical solutions of heteronuclear molecules.

  9. Solvation of monovalent anions in formamide and methanol: Parameterization of the IEF-PCM model

    International Nuclear Information System (INIS)

    Boees, Elvis S.; Bernardi, Edson; Stassen, Hubert; Goncalves, Paulo F.B.

    2008-01-01

    The thermodynamics of solvation for a series of monovalent anions in formamide and methanol has been studied using the polarizable continuum model (PCM). The parameterization of this continuum model was guided by molecular dynamics simulations. The parameterized PCM model predicts the Gibbs free energies of solvation for 13 anions in formamide and 16 anions in methanol in very good agreement with experimental data. Two sets of atomic radii were tested in the definition of the solute cavities in the PCM and their performances are evaluated and discussed. Mean absolute deviations of the calculated free energies of solvation from the experimental values are in the range of 1.3-2.1 kcal/mol

  10. Modelos contínuos do solvente: fundamentos Continuum solvation models: fundamentals

    Directory of Open Access Journals (Sweden)

    Josefredo R. Pliego Jr

    2006-06-01

    Full Text Available Continuum solvation models are nowadays widely used in the modeling of solvent effects and the range of applications goes from the calculation of partition coefficients to chemical reactions in solution. The present work presents a detailed explanation of the physical foundations of continuum models. We discuss the polarization of a dielectric and its representation through the volume and surface polarization charges. The Poisson equation for a dielectric was obtained and we have also derived and discuss the apparent surface charge method and its application for free energy of solvation calculations.

  11. Quantitative prediction of solvation free energy in octanol of organic compounds.

    Science.gov (United States)

    Delgado, Eduardo J; Jaña, Gonzalo A

    2009-03-01

    The free energy of solvation, DeltaGS0, in octanol of organic compounds is quantitatively predicted from the molecular structure. The model, involving only three molecular descriptors, is obtained by multiple linear regression analysis from a data set of 147 compounds containing diverse organic functions, namely, halogenated and non-halogenated alkanes, alkenes, alkynes, aromatics, alcohols, aldehydes, ketones, amines, ethers and esters; covering a DeltaGS0 range from about -50 to 0 kJ.mol(-1). The model predicts the free energy of solvation with a squared correlation coefficient of 0.93 and a standard deviation, 2.4 kJ.mol(-1), just marginally larger than the generally accepted value of experimental uncertainty. The involved molecular descriptors have definite physical meaning corresponding to the different intermolecular interactions occurring in the bulk liquid phase. The model is validated with an external set of 36 compounds not included in the training set.

  12. Quantitative Prediction of Solvation Free Energy in Octanol of Organic Compounds

    Directory of Open Access Journals (Sweden)

    Eduardo J. Delgado

    2009-03-01

    Full Text Available The free energy of solvation, ΔGS0 , in octanol of organic compunds is quantitatively predicted from the molecular structure. The model, involving only three molecular descriptors, is obtained by multiple linear regression analysis from a data set of 147 compounds containing diverse organic functions, namely, halogenated and non-halogenated alkanes, alkenes, alkynes, aromatics, alcohols, aldehydes, ketones, amines, ethers and esters; covering a ΔGS0 range from about –50 to 0 kJ·mol-1. The model predicts the free energy of solvation with a squared correlation coefficient of 0.93 and a standard deviation, 2.4 kJ·mol-1, just marginally larger than the generally accepted value of experimental uncertainty. The involved molecular descriptors have definite physical meaning corresponding to the different intermolecular interactions occurring in the bulk liquid phase. The model is validated with an external set of 36 compounds not included in the training set.

  13. CrystalExplorer model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems

    Directory of Open Access Journals (Sweden)

    Campbell F. Mackenzie

    2017-09-01

    Full Text Available The application domain of accurate and efficient CE-B3LYP and CE-HF model energies for intermolecular interactions in molecular crystals is extended by calibration against density functional results for 1794 molecule/ion pairs extracted from 171 crystal structures. The mean absolute deviation of CE-B3LYP model energies from DFT values is a modest 2.4 kJ mol−1 for pairwise energies that span a range of 3.75 MJ mol−1. The new sets of scale factors determined by fitting to counterpoise-corrected DFT calculations result in minimal changes from previous energy values. Coupled with the use of separate polarizabilities for interactions involving monatomic ions, these model energies can now be applied with confidence to a vast number of molecular crystals. Energy frameworks have been enhanced to represent the destabilizing interactions that are important for molecules with large dipole moments and organic salts. Applications to a variety of molecular crystals are presented in detail to highlight the utility and promise of these tools.

  14. Are mixed explicit/implicit solvation models reliable for studying phosphate hydrolysis? A comparative study of continuum, explicit and mixed solvation models.

    Energy Technology Data Exchange (ETDEWEB)

    Kamerlin, Shina C. L.; Haranczyk, Maciej; Warshel, Arieh

    2009-05-01

    Phosphate hydrolysis is ubiquitous in biology. However, despite intensive research on this class of reactions, the precise nature of the reaction mechanism remains controversial. In this work, we have examined the hydrolysis of three homologous phosphate diesters. The solvation free energy was simulated by means of either an implicit solvation model (COSMO), hybrid quantum mechanical / molecular mechanical free energy perturbation (QM/MM-FEP) or a mixed solvation model in which N water molecules were explicitly included in the ab initio description of the reacting system (where N=1-3), with the remainder of the solvent being implicitly modelled as a continuum. Here, both COSMO and QM/MM-FEP reproduce Delta Gobs within an error of about 2kcal/mol. However, we demonstrate that in order to obtain any form of reliable results from a mixed model, it is essential to carefully select the explicit water molecules from short QM/MM runs that act as a model for the true infinite system. Additionally, the mixed models tend to be increasingly inaccurate the more explicit water molecules are placed into the system. Thus, our analysis indicates that this approach provides an unreliable way for modelling phosphate hydrolysis in solution.

  15. The charge-asymmetric nonlocally determined local-electric (CANDLE) solvation model

    Energy Technology Data Exchange (ETDEWEB)

    Sundararaman, Ravishankar; Goddard, William A. [Joint Center for Artificial Photosynthesis, Pasadena, California 91125 (United States)

    2015-02-14

    Many important applications of electronic structure methods involve molecules or solid surfaces in a solvent medium. Since explicit treatment of the solvent in such methods is usually not practical, calculations often employ continuum solvation models to approximate the effect of the solvent. Previous solvation models either involve a parametrization based on atomic radii, which limits the class of applicable solutes, or based on solute electron density, which is more general but less accurate, especially for charged systems. We develop an accurate and general solvation model that includes a cavity that is a nonlocal functional of both solute electron density and potential, local dielectric response on this nonlocally determined cavity, and nonlocal approximations to the cavity-formation and dispersion energies. The dependence of the cavity on the solute potential enables an explicit treatment of the solvent charge asymmetry. With four parameters per solvent, this “CANDLE” model simultaneously reproduces solvation energies of large datasets of neutral molecules, cations, and anions with a mean absolute error of 1.8 kcal/mol in water and 3.0 kcal/mol in acetonitrile.

  16. Origin of parameter degeneracy and molecular shape relationships in geometric-flow calculations of solvation free energies

    Energy Technology Data Exchange (ETDEWEB)

    Daily, Michael D. [Fundamental and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352 (United States); Chun, Jaehun [Energy and Environment Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352 (United States); Heredia-Langner, Alejandro [National Security Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352 (United States); Wei, Guowei [Department of Mathematics, Michigan State University, East Lansing, Michigan 48824 (United States); Baker, Nathan A. [Computational and Statistical Analytics Division, Pacific Northwest National Laboratory, Richland, Washington 99352 (United States)

    2013-11-28

    Implicit solvent models are important tools for calculating solvation free energies for chemical and biophysical studies since they require fewer computational resources but can achieve accuracy comparable to that of explicit-solvent models. In past papers, geometric flow-based solvation models have been established for solvation analysis of small and large compounds. In the present work, the use of realistic experiment-based parameter choices for the geometric flow models is studied. We find that the experimental parameters of solvent internal pressure p = 172 MPa and surface tension γ = 72 mN/m produce solvation free energies within 1 RT of the global minimum root-mean-squared deviation from experimental data over the expanded set. Our results demonstrate that experimental values can be used for geometric flow solvent model parameters, thus eliminating the need for additional parameterization. We also examine the correlations between optimal values of p and γ which are strongly anti-correlated. Geometric analysis of the small molecule test set shows that these results are inter-connected with an approximately linear relationship between area and volume in the range of molecular sizes spanned by the data set. In spite of this considerable degeneracy between the surface tension and pressure terms in the model, both terms are important for the broader applicability of the model.

  17. Electron detachment energies in high-symmetry alkali halide solvated-electron anions

    Science.gov (United States)

    Anusiewicz, Iwona; Berdys, Joanna; Simons, Jack; Skurski, Piotr

    2003-07-01

    We decompose the vertical electron detachment energies (VDEs) in solvated-electron clusters of alkali halides in terms of (i) an electrostatic contribution that correlates with the dipole moment (μ) of the individual alkali halide molecule and (ii) a relaxation component that is related to the polarizability (α) of the alkali halide molecule. Detailed numerical ab initio results for twelve species (MX)n- (M=Li,Na; X=F,Cl,Br; n=2,3) are used to construct an interpolation model that relates the clusters' VDEs to their μ and α values as well as a cluster size parameter r that we show is closely related to the alkali cation's ionic radius. The interpolation formula is then tested by applying it to predict the VDEs of four systems [i.e., (KF)2-, (KF)3-, (KCl)2-, and (KCl)3-] that were not used in determining the parameters of the model. The average difference between the model's predicted VDEs and the ab initio calculated electron binding energies is less than 4% (for the twelve species studied). It is concluded that one can easily estimate the VDE of a given high-symmetry solvated electron system by employing the model put forth here if the α, μ and cation ionic radii are known. Alternatively, if VDEs are measured for an alkali halide cluster and the α and μ values are known, one can estimate the r parameter, which, in turn, determines the "size" of the cluster anion.

  18. Interface of the polarizable continuum model of solvation with semi-empirical methods in the GAMESS program

    DEFF Research Database (Denmark)

    Svendsen, Casper Steinmann; Blædel, Kristoffer L.; Christensen, Anders Steen

    2013-01-01

    An interface between semi-empirical methods and the polarized continuum model (PCM) of solvation successfully implemented into GAMESS following the approach by Chudinov et al (Chem. Phys. 1992, 160, 41). The interface includes energy gradients and is parallelized. For large molecules such as ubiq......An interface between semi-empirical methods and the polarized continuum model (PCM) of solvation successfully implemented into GAMESS following the approach by Chudinov et al (Chem. Phys. 1992, 160, 41). The interface includes energy gradients and is parallelized. For large molecules...

  19. Enhanced free energy of extraction of Eu3+ and Am3+ ions towards diglycolamide appended calix[4]arene: insights from DFT-D3 and COSMO-RS solvation models.

    Science.gov (United States)

    Ali, Sk Musharaf

    2017-08-22

    Density functional theory in conjunction with COSMO and COSMO-RS solvation models employing dispersion correction (DFT-D3) has been applied to gain an insight into the complexation of Eu 3+ /Am 3+ with diglycolamide (DGA) and calix[4]arene appended diglycolamide (CAL4DGA) in ionic liquids by studying structures, energetics, thermodynamics and population analysis. The calculated Gibbs free energy for both Eu 3+ and Am 3+ ions with DGA was found to be smaller than that with CAL4DGA. The entropy of complexation was also found to be reduced to a large extent with DGA compared to complexation with CAL4DGA. The solution phase free energy was found to be negative and was higher for Eu 3+ ion. The entropy of complexation was not only found to be further reduced but also became negative in the case of DGA alone. Though the entropy was found to be negative it could not outweigh the high negative enthalpic contribution. The same trend was observed in the solution where the free energy of extraction, ΔG, for Eu 3+ ions was shown to be higher than that for Am 3+ ions towards free DGA. But the values of ΔG and ΔΔG(= ΔG Eu -ΔG Am ) were found to be much higher with CAL4DGA (-12.58 kcal mol -1 ) in the presence of nitrate ions compared to DGA (-1.69 kcal mol -1 ) due to enhanced electronic interaction and positive entropic contribution. Furthermore, both the COSMO and COSMO-RS models predict very close values of ΔΔΔG (= ΔΔG CAL4DGA - ΔΔG nDGA ), indicating that both solvation models could be applied for evaluating the metal ion selectivity. The value of the reaction free energy was found to be higher after dispersion correction. The charge on the Eu and Am atoms for the complexes with DGA and CAL4DGA indicates the charge-dipole type interaction leading to strong binding energy. The present theoretical results support the experimental findings and thus might be of importance in the design of functionalized ligands.

  20. Computational Study of Geometry, Solvation Free Energy, Dipole Moment, Polarizability, Hyperpolarizability and Molecular Properties of 2-Methylimidazole

    Directory of Open Access Journals (Sweden)

    Mohammad Firoz Khan

    2016-12-01

    Full Text Available Ab initio calculations were carried out to study the geometry, solvation free energy, dipole moment, molecular electrostatic potential (MESP, Mulliken and Natural charge distribution, polarizability, hyperpolarizability, Natural Bond Orbital (NBO energetic and different molecular properties like global reactivity descriptors (chemical hardness, softness, chemical potential, electronegativity, electrophilicity index of 2-methylimidazole. B3LYP/6-31G(d,p level of theory was used to optimize the structure both in the gas phase and in solution. The solvation free energy, dipole moment and molecular properties were calculated by applying the Solvation Model on Density (SMD in four solvent systems, namely water, dimethylsulfoxide (DMSO, n-octanol and chloroform. The computed bond distances, bond angles and dihedral angles of 2-methylimidazole agreed reasonably well with the experimental data except for C(2-N(1, C(4-C(5 and N(1-H(7 bond lengths and N(1-C(5-C(4 bond angle. The solvation free energy, dipole moment, polarizability, first order hyperpolarizability, chemical potential, electronegativity and electrophilicity index of 2-methylimidazole increased on going from non-polar to polar solvents. Chemical hardness also increased with increasing polarity of the solvent and the opposite relation was found in the case of softness. These results provide better understanding of the stability and reactivity of 2-methylimidazole in different solvent systems.

  1. Ab initio joint density-functional theory of solvated electrodes, with model and explicit solvation

    Science.gov (United States)

    Arias, Tomas

    2015-03-01

    the electrochemical context and how it is needed for realistic description of solvated electrode systems [], and how simple ``implicit'' polarized continuum methods fail radically in this context. Finally, we shall present a series of results relevant to battery, supercapacitor, and solar-fuel systems, one of which has led to a recent invention disclosure for improving battery cycle lifetimes. Supported as a part of the Energy Materials Center at Cornell, an Energy Frontier Research Center funded by DOE/BES (award de-sc0001086) and by the New York State Division of Science, Technology and Innovation (NYSTAR, award 60923).

  2. Establishing linear solvation energy relationships between VOCs and monolayer-protected gold nanoclusters using quartz crystal microbalance.

    Science.gov (United States)

    Li, Chi-Lin; Lu, Chia-Jung

    2009-08-15

    Linear solvation energy relationships (LSERs) have been recognized as a useful model for investigating the chemical forces behind the partition coefficients between vapor molecules and absorbents. This study is the first to determine the solvation properties of monolayer-protected gold nanoclusters (MPCs) with different surface ligands. The ratio of partition coefficients/MPC density (K/rho) of 18 volatile organic compounds (VOCs) for four different MPCs obtained through quartz crystal microbalance (QCM) experiments were used for the LSER model calculations. LSER modeling results indicate that all MPC surfaces showed a statistically significant (pattraction, 4-methoxythiophenol-capped MPCs can also interact with polar organics (s=1.04). Showing a unique preference for the hydrogen bond basicity of vapors (b=1.11), 2-benzothiazolethiol-capped MPCs provide evidence of an intra-molecular, proton-shift mechanism on surface of nano-gold.

  3. Theory of competitive solvation of polymers by two solvents and entropy-enthalpy compensation in the solvation free energy upon dilution with the second solvent.

    Science.gov (United States)

    Dudowicz, Jacek; Freed, Karl F; Douglas, Jack F

    2015-06-07

    We develop a statistical mechanical lattice theory for polymer solvation by a pair of relatively low molar mass solvents that compete for binding to the polymer backbone. A theory for the equilibrium mixture of solvated polymer clusters {AiBCj} and free unassociated molecules A, B, and C is formulated in the spirit of Flory-Huggins mean-field approximation. This theoretical framework enables us to derive expressions for the boundaries for phase stability (spinodals) and other basic properties of these polymer solutions: the internal energy U, entropy S, specific heat CV, extent of solvation Φsolv, average degree of solvation 〈Nsolv〉, and second osmotic virial coefficient B2 as functions of temperature and the composition of the mixture. Our theory predicts many new phenomena, but the current paper applies the theory to describe the entropy-enthalpy compensation in the free energy of polymer solvation, a phenomenon observed for many years without theoretical explanation and with significant relevance to liquid chromatography and other polymer separation methods.

  4. Where do ions solvate?

    Indian Academy of Sciences (India)

    We study a simple model of ionic solvation inside a water cluster. The cluster is modeled as a spherical dielectric continuum. It is found that unpolarizable ions always prefer the bulk solvation. On the other hand, for polarizable ions, there exists a critical value of polarization above which surface solvation becomes ...

  5. Computational 17O-NMR spectroscopy of organic acids and peracids: comparison of solvation models

    International Nuclear Information System (INIS)

    Baggioli, Alberto; Castiglione, Franca; Raos, Guido; Crescenzi, Orlando; Field, Martin J.

    2013-01-01

    We examine several computational strategies for the prediction of the 17 O-NMR shielding constants for a selection of organic acids and peracids in aqueous solution. In particular, we consider water (the solvent and reference for the chemical shifts), hydrogen peroxide, acetic acid, lactic acid and peracetic acid. First of all, we demonstrate that the PBE0 density functional in combination with the 6-311+G(d,p) basis set provides an excellent compromise between computational cost and accuracy in the calculation of the shielding constants. Next, we move on to the problem of the solvent representation. Our results confirm the shortcomings of the Polarizable Continuum Model (PCM) in the description of systems susceptible to strong hydrogen bonding interactions, while at the same time they demonstrate its usefulness within a molecular-continuum approach, whereby PCM is applied to describe the solvation of the solute surrounded by some explicit solvent molecules. We examine different models of the solvation shells, sampling their configurations using both energy minimizations of finite clusters and molecular dynamics simulations of bulk systems. Hybrid molecular dynamics simulations, in which the solute is described at the PM6 semiempirical level and the solvent by the TIP3P model, prove to be a promising sampling method for medium-to-large sized systems. The roles of solvent shell size and structure are also briefly discussed. (authors)

  6. LINEAR SOLVATION ENERGY RELATIONSHIPS FOR CHARACTERIZATION OF MLC SYSTEMS WITH SODIUM DODECYL SULPHATE MOBILE PHASES MODIFIED BY ALIPHATIC ALCOHOLS OR CARBOXYLIC ACIDS

    NARCIS (Netherlands)

    Markov, Vadym V.; Boichenko, Alexander P.; Loginova, Lidia P.

    2012-01-01

    The Linear Solvation Energy Relationships (LSER) have been successfully used for the modeling of partition and retention of the set of test compounds in different systems. The properties of micellar chromatographic systems with the mobile phases on the basis of sodium dodecylsulphate modified (ODS)

  7. Sparingly Solvating Electrolytes for High Energy Density Lithium-Sulfur Batteries

    Energy Technology Data Exchange (ETDEWEB)

    Cheng, Lei; Curtiss, Larry A.; Zavadil, Kevin R.; Gewirth, Andrew A.; Shao, Yuyan; Gallagher, Kevin

    2016-07-11

    Moving to lighter and less expensive battery chemistries compared to lithium-ion requires the control of energy storage mechanisms based on chemical transformations rather than intercalation. Lithium sulfur (Li/S) has tremendous theoretical specific energy, but contemporary approaches to control this solution-mediated, precipitation-dissolution chemistry requires using large excesses of electrolyte to fully solubilize the polysulfide intermediate. Achieving reversible electrochemistry under lean electrolyte operation is the only path for Li/S to move beyond niche applications to potentially transformational performance. An emerging topic for Li/S research is the use of sparingly solvating electrolytes and the creation of design rules for discovering new electrolyte systems that fundamentally decouple electrolyte volume from reaction mechanism. This perspective presents an outlook for sparingly solvating electrolytes as the key path forward for longer-lived, high-energy density Li/S batteries including an overview of this promising new concept and some strategies for accomplishing it.

  8. Interface of the polarizable continuum model of solvation with semi-empirical methods in the GAMESS program

    DEFF Research Database (Denmark)

    Svendsen, Casper Steinmann; Blædel, Kristoffer; Christensen, Anders S

    2013-01-01

    An interface between semi-empirical methods and the polarized continuum model (PCM) of solvation successfully implemented into GAMESS following the approach by Chudinov et al (Chem. Phys. 1992, 160, 41). The interface includes energy gradients and is parallelized. For large molecules such as ubiq......An interface between semi-empirical methods and the polarized continuum model (PCM) of solvation successfully implemented into GAMESS following the approach by Chudinov et al (Chem. Phys. 1992, 160, 41). The interface includes energy gradients and is parallelized. For large molecules...... such as ubiquitin a reasonable speedup (up to a factor of six) is observed for up to 16 cores. The SCF convergence is greatly improved by PCM for proteins compared to the gas phase....

  9. Continuum model of non-equilibrium solvation and solvent effect on ultra-fast processes

    International Nuclear Information System (INIS)

    Li Xiangyuan; Fu Kexiang; Zhu Quan

    2006-01-01

    In the past 50 years, non-equilibrium solvation theory for ultra-fast processes such as electron transfer and light absorption/emission has attracted particular interest. A great deal of research efforts was made in this area and various models which give reasonable qualitative descriptions for such as solvent reorganization energy in electron transfer and spectral shift in solution, were developed within the framework of continuous medium theory. In a series of publications by the authors, we clarified that the expression of the non-equilibrium electrostatic free energy that is at the dominant position of non-equilibrium solvation and serves as the basis of various models, however, was incorrectly formulated. In this work, the authors argue that reversible charging work integration was inappropriately applied in the past to an irreversible path linking the equilibrium or the non-equilibrium state. Because the step from the equilibrium state to the nonequilibrium state is factually thermodynamically irreversible, the conventional expression for non-equilibrium free energy that was deduced in different ways is unreasonable. Here the authors derive the non-equilibrium free energy to a quite different form according to Jackson integral formula. Such a difference throws doubts to the models including the famous Marcus two-sphere model for solvent reorganization energy of electron transfer and the Lippert-Mataga equation for spectral shift. By introducing the concept of 'spring energy' arising from medium polarizations, the energy constitution of the non-equilibrium state is highlighted. For a solute-solvent system, the authors separate the total electrostatic energy into different components: the self-energies of solute charge and polarized charge, the interaction energy between them and the 'spring energy' of the solvent polarization. With detailed reasoning and derivation, our formula for non-equilibrium free energy can be reached through different ways. Based on the

  10. Interface of the polarizable continuum model of solvation with semi-empirical methods in the GAMESS program.

    Directory of Open Access Journals (Sweden)

    Casper Steinmann

    Full Text Available An interface between semi-empirical methods and the polarized continuum model (PCM of solvation successfully implemented into GAMESS following the approach by Chudinov et al (Chem. Phys. 1992, 160, 41. The interface includes energy gradients and is parallelized. For large molecules such as ubiquitin a reasonable speedup (up to a factor of six is observed for up to 16 cores. The SCF convergence is greatly improved by PCM for proteins compared to the gas phase.

  11. Extending the Solvation-Layer Interface Condition Continum Electrostatic Model to a Linearized Poisson-Boltzmann Solvent.

    Science.gov (United States)

    Molavi Tabrizi, Amirhossein; Goossens, Spencer; Mehdizadeh Rahimi, Ali; Cooper, Christopher D; Knepley, Matthew G; Bardhan, Jaydeep P

    2017-06-13

    We extend the linearized Poisson-Boltzmann (LPB) continuum electrostatic model for molecular solvation to address charge-hydration asymmetry. Our new solvation-layer interface condition (SLIC)/LPB corrects for first-shell response by perturbing the traditional continuum-theory interface conditions at the protein-solvent and the Stern-layer interfaces. We also present a GPU-accelerated treecode implementation capable of simulating large proteins, and our results demonstrate that the new model exhibits significant accuracy improvements over traditional LPB models, while reducing the number of fitting parameters from dozens (atomic radii) to just five parameters, which have physical meanings related to first-shell water behavior at an uncharged interface. In particular, atom radii in the SLIC model are not optimized but uniformly scaled from their Lennard-Jones radii. Compared to explicit-solvent free-energy calculations of individual atoms in small molecules, SLIC/LPB is significantly more accurate than standard parametrizations (RMS error 0.55 kcal/mol for SLIC, compared to RMS error of 3.05 kcal/mol for standard LPB). On parametrizing the electrostatic model with a simple nonpolar component for total molecular solvation free energies, our model predicts octanol/water transfer free energies with an RMS error 1.07 kcal/mol. A more detailed assessment illustrates that standard continuum electrostatic models reproduce total charging free energies via a compensation of significant errors in atomic self-energies; this finding offers a window into improving the accuracy of Generalized-Born theories and other coarse-grained models. Most remarkably, the SLIC model also reproduces positive charging free energies for atoms in hydrophobic groups, whereas standard PB models are unable to generate positive charging free energies regardless of the parametrized radii. The GPU-accelerated solver is freely available online, as is a MATLAB implementation.

  12. Comparison of the Marcus and Pekar partitions in the context of non-equilibrium, polarizable-continuum solvation models

    International Nuclear Information System (INIS)

    You, Zhi-Qiang; Herbert, John M.; Mewes, Jan-Michael; Dreuw, Andreas

    2015-01-01

    The Marcus and Pekar partitions are common, alternative models to describe the non-equilibrium dielectric polarization response that accompanies instantaneous perturbation of a solute embedded in a dielectric continuum. Examples of such a perturbation include vertical electronic excitation and vertical ionization of a solution-phase molecule. Here, we provide a general derivation of the accompanying polarization response, for a quantum-mechanical solute described within the framework of a polarizable continuum model (PCM) of electrostatic solvation. Although the non-equilibrium free energy is formally equivalent within the two partitions, albeit partitioned differently into “fast” versus “slow” polarization contributions, discretization of the PCM integral equations fails to preserve certain symmetries contained in these equations (except in the case of the conductor-like models or when the solute cavity is spherical), leading to alternative, non-equivalent matrix equations. Unlike the total equilibrium solvation energy, however, which can differ dramatically between different formulations, we demonstrate that the equivalence of the Marcus and Pekar partitions for the non-equilibrium solvation correction is preserved to high accuracy. Differences in vertical excitation and ionization energies are <0.2 eV (and often <0.01 eV), even for systems specifically selected to afford a large polarization response. Numerical results therefore support the interchangeability of the Marcus and Pekar partitions, but also caution against relying too much on the fast PCM charges for interpretive value, as these charges differ greatly between the two partitions, especially in polar solvents

  13. Comparison of the Marcus and Pekar partitions in the context of non-equilibrium, polarizable-continuum solvation models

    Energy Technology Data Exchange (ETDEWEB)

    You, Zhi-Qiang; Herbert, John M., E-mail: herbert@chemistry.ohio-state.edu [Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210 (United States); Mewes, Jan-Michael; Dreuw, Andreas [Interdisciplinary Center for Scientific Computing, Ruprechts-Karls University, Im Neuenheimer Feld 368, 69120 Heidelberg (Germany)

    2015-11-28

    The Marcus and Pekar partitions are common, alternative models to describe the non-equilibrium dielectric polarization response that accompanies instantaneous perturbation of a solute embedded in a dielectric continuum. Examples of such a perturbation include vertical electronic excitation and vertical ionization of a solution-phase molecule. Here, we provide a general derivation of the accompanying polarization response, for a quantum-mechanical solute described within the framework of a polarizable continuum model (PCM) of electrostatic solvation. Although the non-equilibrium free energy is formally equivalent within the two partitions, albeit partitioned differently into “fast” versus “slow” polarization contributions, discretization of the PCM integral equations fails to preserve certain symmetries contained in these equations (except in the case of the conductor-like models or when the solute cavity is spherical), leading to alternative, non-equivalent matrix equations. Unlike the total equilibrium solvation energy, however, which can differ dramatically between different formulations, we demonstrate that the equivalence of the Marcus and Pekar partitions for the non-equilibrium solvation correction is preserved to high accuracy. Differences in vertical excitation and ionization energies are <0.2 eV (and often <0.01 eV), even for systems specifically selected to afford a large polarization response. Numerical results therefore support the interchangeability of the Marcus and Pekar partitions, but also caution against relying too much on the fast PCM charges for interpretive value, as these charges differ greatly between the two partitions, especially in polar solvents.

  14. Modeling solvation effects in real-space and real-time within density functional approaches

    Energy Technology Data Exchange (ETDEWEB)

    Delgado, Alain [Istituto Nanoscienze - CNR, Centro S3, via Campi 213/A, 41125 Modena (Italy); Centro de Aplicaciones Tecnológicas y Desarrollo Nuclear, Calle 30 # 502, 11300 La Habana (Cuba); Corni, Stefano; Pittalis, Stefano; Rozzi, Carlo Andrea [Istituto Nanoscienze - CNR, Centro S3, via Campi 213/A, 41125 Modena (Italy)

    2015-10-14

    The Polarizable Continuum Model (PCM) can be used in conjunction with Density Functional Theory (DFT) and its time-dependent extension (TDDFT) to simulate the electronic and optical properties of molecules and nanoparticles immersed in a dielectric environment, typically liquid solvents. In this contribution, we develop a methodology to account for solvation effects in real-space (and real-time) (TD)DFT calculations. The boundary elements method is used to calculate the solvent reaction potential in terms of the apparent charges that spread over the van der Waals solute surface. In a real-space representation, this potential may exhibit a Coulomb singularity at grid points that are close to the cavity surface. We propose a simple approach to regularize such singularity by using a set of spherical Gaussian functions to distribute the apparent charges. We have implemented the proposed method in the OCTOPUS code and present results for the solvation free energies and solvatochromic shifts for a representative set of organic molecules in water.

  15. Solvation of actinide salts in water using a polarizable continuum model.

    Science.gov (United States)

    Kumar, Narendra; Seminario, Jorge M

    2015-01-29

    In order to determine how actinide atoms are dressed when solvated in water, density functional theory calculations have been carried out to study the equilibrium structure of uranium plutonium and thorium salts (UO2(2+), PuO2(2+), Pu(4+), and Th(4+)) both in vacuum as well as in solution represented by a conductor-like polarizable continuum model. This information is of paramount importance for the development of sensitive nanosensors. Both UO2(2+) and PuO2(2+) ions show coordination number of 4-5 with counterions replacing one or two water molecules from the first coordination shell. On the other hand, Pu(4+), has a coordination number of 8 both when completely solvated and also in the presence of chloride and nitrate ions with counterions replacing water molecules in the first shell. Nitrates were found to bind more strongly to Pu(IV) than chloride anions. In the case of the Th(IV) ion, the coordination number was found to be 9 or 10 in the presence of chlorides. Moreover, the Pu(IV) ion shows greater affinity for chlorides than the Th(IV) ion. Adding dispersion and ZPE corrections to the binding energy does not alter the trends in relative stability of several conformers because of error cancelations. All structures and energetics of these complexes are reported.

  16. Modifying Poisson equation for near-solute dielectric polarization and solvation free energy

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Pei-Kun, E-mail: peikun@isu.edu.tw

    2016-06-15

    Highlights: • We modify the Poisson equation. • The dielectric polarization was calculated from the modified Poisson equation. • The solvation free energies of the solutes were calculated from the dielectric polarization. • The calculated solvation free energies were similar to those obtained from MD simulations. - Abstract: The dielectric polarization P is important for calculating the stability of protein conformation and the binding affinity of protein–protein/ligand interactions and for exploring the nonthermal effect of an external electric field on biomolecules. P was decomposed into the product of the electric dipole moment per molecule p; bulk solvent density N{sub bulk}; and relative solvent molecular density g. For a molecular solute, 4πr{sup 2}p(r) oscillates with the distance r to the solute, and g(r) has a large peak in the near-solute region, as observed in molecular dynamics (MD) simulations. Herein, the Poisson equation was modified for computing p based on the modified Gauss’s law of Maxwell’s equations, and the potential of the mean force was used for computing g. For one or two charged atoms in a water cluster, the solvation free energies of the solutes obtained by these equations were similar to those obtained from MD simulations.

  17. Connecting free energy surfaces in implicit and explicit solvent: an efficient method to compute conformational and solvation free energies.

    Science.gov (United States)

    Deng, Nanjie; Zhang, Bin W; Levy, Ronald M

    2015-06-09

    The ability to accurately model solvent effects on free energy surfaces is important for understanding many biophysical processes including protein folding and misfolding, allosteric transitions, and protein–ligand binding. Although all-atom simulations in explicit solvent can provide an accurate model for biomolecules in solution, explicit solvent simulations are hampered by the slow equilibration on rugged landscapes containing multiple basins separated by barriers. In many cases, implicit solvent models can be used to significantly speed up the conformational sampling; however, implicit solvent simulations do not fully capture the effects of a molecular solvent, and this can lead to loss of accuracy in the estimated free energies. Here we introduce a new approach to compute free energy changes in which the molecular details of explicit solvent simulations are retained while also taking advantage of the speed of the implicit solvent simulations. In this approach, the slow equilibration in explicit solvent, due to the long waiting times before barrier crossing, is avoided by using a thermodynamic cycle which connects the free energy basins in implicit solvent and explicit solvent using a localized decoupling scheme. We test this method by computing conformational free energy differences and solvation free energies of the model system alanine dipeptide in water. The free energy changes between basins in explicit solvent calculated using fully explicit solvent paths agree with the corresponding free energy differences obtained using the implicit/explicit thermodynamic cycle to within 0.3 kcal/mol out of ∼3 kcal/mol at only ∼8% of the computational cost. We note that WHAM methods can be used to further improve the efficiency and accuracy of the implicit/explicit thermodynamic cycle.

  18. SAMPL4, a blind challenge for computational solvation free energies: the compounds considered

    Science.gov (United States)

    Guthrie, J. Peter

    2014-03-01

    For the fifth time I have provided a set of solvation energies (1 M gas to 1 M aqueous) for a SAMPL challenge. In this set there are 23 blind compounds and 30 supplementary compounds of related structure to one of the blind sets, but for which the solvation energy is readily available. The best current values of each compound are presented along with complete documentation of the experimental origins of the solvation energies. The calculations needed to go from reported data to solvation energies are presented, with particular attention to aspects which are new to this set. For some compounds the vapor pressures (VP) were reported for the liquid compound, which is solid at room temperature. To correct from VPsubcooled liquid to VPsublimation requires ΔSfusion, which is only known for mannitol. Estimated values were used for the others, all but one of which were benzene derivatives and expected to have very similar values. The final compound for which ΔSfusion was estimated was menthol, which melts at 42 °C so that modest errors in ΔSfusion will have little effect. It was also necessary to look into the effects of including estimated values of ΔCp on this correction. The approximate sizes of the effects of inclusion of ΔCp in the correction from VPsubcooled liquid to VPsublimation were estimated and it was noted that inclusion of ΔCp invariably makes ΔGS more positive. To extend the set of compounds for which the solvation energy could be calculated we explored the use of boiling point (b.p.) data from Reaxys/Beilstein as a substitute for studies of the VP as a function of temperature. B.p. data are not always reliable so it was necessary to develop a criterion for rejecting outliers. For two compounds (chlorinated guaiacols) it became clear that inclusion represented overreach; for each there were only two independent pressure, temperature points, which is too little for a trustworthy extrapolation. For a number of compounds the extrapolation from lowest

  19. Solvation thermodynamics

    CERN Document Server

    Ben-Naim, Arieh

    1987-01-01

    This book deals with a subject that has been studied since the beginning of physical chemistry. Despite the thousands of articles and scores of books devoted to solvation thermodynamics, I feel that some fundamen­ tal and well-established concepts underlying the traditional approach to this subject are not satisfactory and need revision. The main reason for this need is that solvation thermodynamics has traditionally been treated in the context of classical (macroscopic) ther­ modynamics alone. However, solvation is inherently a molecular pro­ cess, dependent upon local rather than macroscopic properties of the system. Therefore, the starting point should be based on statistical mechanical methods. For many years it has been believed that certain thermodynamic quantities, such as the standard free energy (or enthalpy or entropy) of solution, may be used as measures of the corresponding functions of solvation of a given solute in a given solvent. I first challenged this notion in a paper published in 1978 b...

  20. Quantum chemical approach for condensed-phase thermochemistry (V): Development of rigid-body type harmonic solvation model

    Science.gov (United States)

    Tarumi, Moto; Nakai, Hiromi

    2018-05-01

    This letter proposes an approximate treatment of the harmonic solvation model (HSM) assuming the solute to be a rigid body (RB-HSM). The HSM method can appropriately estimate the Gibbs free energy for condensed phases even where an ideal gas model used by standard quantum chemical programs fails. The RB-HSM method eliminates calculations for intra-molecular vibrations in order to reduce the computational costs. Numerical assessments indicated that the RB-HSM method can evaluate entropies and internal energies with the same accuracy as the HSM method but with lower calculation costs.

  1. Applications of the solvation parameter model in reversed-phase liquid chromatography.

    Science.gov (United States)

    Poole, Colin F; Lenca, Nicole

    2017-02-24

    The solvation parameter model is widely used to provide insight into the retention mechanism in reversed-phase liquid chromatography, for column characterization, and in the development of surrogate chromatographic models for biopartitioning processes. The properties of the separation system are described by five system constants representing all possible intermolecular interactions for neutral molecules. The general model can be extended to include ions and enantiomers by adding new descriptors to encode the specific properties of these compounds. System maps provide a comprehensive overview of the separation system as a function of mobile phase composition and/or temperature for method development. The solvation parameter model has been applied to gradient elution separations but here theory and practice suggest a cautious approach since the interpretation of system and compound properties derived from its use are approximate. A growing application of the solvation parameter model in reversed-phase liquid chromatography is the screening of surrogate chromatographic systems for estimating biopartitioning properties. Throughout the discussion of the above topics success as well as known and likely deficiencies of the solvation parameter model are described with an emphasis on the role of the heterogeneous properties of the interphase region on the interpretation and understanding of the general retention mechanism in reversed-phase liquid chromatography for porous chemically bonded sorbents. Copyright © 2016 Elsevier B.V. All rights reserved.

  2. Ligand Conformational and Solvation/Desolvation Free Energy in Protein-Ligand Complex Formation

    Czech Academy of Sciences Publication Activity Database

    Kolář, Michal; Fanfrlík, Jindřich; Hobza, Pavel

    2011-01-01

    Roč. 115, č. 16 (2011), s. 4718-4724 ISSN 1520-6106 R&D Projects: GA MŠk LC512; GA ČR GAP208/11/0295 Grant - others:Korea Science and Engineering Foundation(KR) R32-2008-000-10180-0; European Science Fund(XE) CZ.1.05/2.1.00/03.0058 Institutional research plan: CEZ:AV0Z40550506 Keywords : solvation free energy * SMD * HIV protease inhibitors Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.696, year: 2011

  3. Estimate of electrostatic solvation free energy of electron in various polar solvents by using modified born equation

    International Nuclear Information System (INIS)

    Yamashita, Kazuo; Kitamura, Mitsutaka; Imai, Hideo

    1976-01-01

    The modified Born equation was tentatively applied to estimate the electrostatic free energies of solvation of the electron in various polar solvents. The related data of halide ions and a datum of the hydration free energy of the electron obtained by radiation chemical studies were used for the numerical calculations. (auth.)

  4. Linear solvation energy relationships for toxicity of selected organic chemicals to Daphnia pulex and Daphnia magna

    Science.gov (United States)

    Passino, Dora R.M.; Hickey, James P.; Frank, Anthony M.

    1988-01-01

    In the Laurentian Great Lakes, more than 300 contaminants have been identified in fish, other biota, water, and sediment. Current hazard assessment of these chemicals by the National Fisheries Research Center-Great Lakes is based on their toxicity, occurrence in the environment, and source. Although scientists at the Center have tested over 70 chemicals with the crustacean Daphnia pulex, the number of experimental data needed to screen the huge array of chemicals in the Great Lakes exceeds the practical capabilities of conducting bioassays. This limitation can be partly circumvented, however, by using mathematical models based on quantitative structure-activity relationships (QSAR) to provide rapid, inexpensive estimates of toxicity. Many properties of chemicals, including toxicity, bioaccumulation and water solubility are well correlated and can be predicted by equations of the generalized linear solvation energy relationships (LSER). The equation we used to model solute toxicity is Toxicity = constant + mVI/100 + s (π* + dδ) + bβm + aαm where VI = intrinsic (Van der Waals) molar volume; π* = molecular dipolarity/polarizability; δ = polarizability 'correction term'; βm = solute hydrogen bond acceptor basicity; and αm = solute hydrogen bond donor acidity. The subscript m designates solute monomer values for α and β. We applied the LSER model to 48-h acute toxicity data (measured as immobilization) for six classes of chemicals detected in Great Lakes fish. The following regression was obtained for Daphnia pulex (concentration = μM): log EC50 = 4.86 - 4.35 VI/100; N = 38, r2 = 0.867, sd = 0.403 We also used the LSER modeling approach to analyze to a large published data set of 24-h acute toxicity for Daphnia magna; the following regression resulted, for eight classes of compounds (concentration = mM): log EC50 = 3.88 - 4.52 VI/100 - 1.62 π* + 1.66 βm - 0.916 αm; N = 62, r2 = 0.859, sd = 0.375 In addition we developed computer software that identifies

  5. Ionic Solution: What Goes Right and Wrong with Continuum Solvation Modeling.

    Science.gov (United States)

    Wang, Changhao; Ren, Pengyu; Luo, Ray

    2017-12-14

    Solvent-mediated electrostatic interactions were well recognized to be important in the structure and function of molecular systems. Ionic interaction is an important component in electrostatic interactions, especially in highly charged molecules, such as nucleic acids. Here, we focus on the quality of the widely used Poisson-Boltzmann surface area (PBSA) continuum models in modeling ionic interactions by comparing with both explicit solvent simulations and the experiment. In this work, the molality-dependent chemical potentials for sodium chloride (NaCl) electrolyte were first simulated in the SPC/E explicit solvent. Our high-quality simulation agrees well with both the previous study and the experiment. Given the free-energy simulations in SPC/E as the benchmark, we used the same sets of snapshots collected in the SPC/E solvent model for PBSA free-energy calculations in the hope to achieve the maximum consistency between the two solvent models. Our comparative analysis shows that the molality-dependent chemical potentials of NaCl were reproduced well with both linear PB and nonlinear PB methods, although nonlinear PB agrees better with SPC/E and the experiment. Our free-energy simulations also show that the presence of salt increases the hydrophobic effect in a nonlinear fashion, in qualitative agreement with previous theoretical studies of Onsager and Samaras. However, the lack of molality-dependency in the nonelectrostatics continuum models dramatically reduces the overall quality of PBSA methods in modeling salt-dependent energetics. These analyses point to further improvements needed for more robust modeling of solvent-mediated interactions by the continuum solvation frameworks.

  6. Solvation-based vapour pressure model for (solvent + salt) systems in conjunction with the Antoine equation

    International Nuclear Information System (INIS)

    Senol, Aynur

    2013-01-01

    Highlights: • Vapour pressures of (solvent + salt) systems have been estimated through a solvation-based model. • Two structural forms of the generalized solvation model using the Antoine equation have been performed. • A simplified concentration-dependent vapour pressure model has been also processed. • The model reliability analysis has been performed in terms of a log-ratio objective function. • The reliability of the models has been interpreted in terms of the statistical design factors. -- Abstract: This study deals with modelling the vapour pressure of a (solvent + salt) system on the basis of the principles of LSER. The solvation model framework clarifies the simultaneous impact of several physical variables such as the vapour pressure of a pure solvent estimated by the Antoine equation, the solubility and solvatochromic parameters of the solvent and the physical properties of the ionic salt. It has been analyzed independently the performance of two structural forms of the generalized model, i.e., a relation depending on an integration of the properties of the solvent and the ionic salt and a relation on a reduced property-basis. A simplified concentration-dependent vapour pressure model has been also explored and implemented on the relevant systems. The vapour pressure data of sixteen (solvent + salt) systems have been processed to analyze statistically the reliability of existing models in terms of a log–ratio objective function. The proposed vapour pressure models match relatively well the observed performance, yielding the overall design factors of 1.066 and 1.073 for the solvation-based models with the integrated and reduced properties, and 1.008 for the concentration-based model, respectively

  7. Accurate calculation of conformational free energy differences in explicit water: the confinement-solvation free energy approach.

    Science.gov (United States)

    Esque, Jeremy; Cecchini, Marco

    2015-04-23

    The calculation of the free energy of conformation is key to understanding the function of biomolecules and has attracted significant interest in recent years. Here, we present an improvement of the confinement method that was designed for use in the context of explicit solvent MD simulations. The development involves an additional step in which the solvation free energy of the harmonically restrained conformers is accurately determined by multistage free energy perturbation simulations. As a test-case application, the newly introduced confinement/solvation free energy (CSF) approach was used to compute differences in free energy between conformers of the alanine dipeptide in explicit water. The results are in excellent agreement with reference calculations based on both converged molecular dynamics and umbrella sampling. To illustrate the general applicability of the method, conformational equilibria of met-enkephalin (5 aa) and deca-alanine (10 aa) in solution were also analyzed. In both cases, smoothly converged free-energy results were obtained in agreement with equilibrium sampling or literature calculations. These results demonstrate that the CSF method may provide conformational free-energy differences of biomolecules with small statistical errors (below 0.5 kcal/mol) and at a moderate computational cost even with a full representation of the solvent.

  8. Computing Relative Free Energies of Solvation using Single Reference Thermodynamic Integration Augmented with Hamiltonian Replica Exchange.

    Science.gov (United States)

    Khavrutskii, Ilja V; Wallqvist, Anders

    2010-11-09

    This paper introduces an efficient single-topology variant of Thermodynamic Integration (TI) for computing relative transformation free energies in a series of molecules with respect to a single reference state. The presented TI variant that we refer to as Single-Reference TI (SR-TI) combines well-established molecular simulation methodologies into a practical computational tool. Augmented with Hamiltonian Replica Exchange (HREX), the SR-TI variant can deliver enhanced sampling in select degrees of freedom. The utility of the SR-TI variant is demonstrated in calculations of relative solvation free energies for a series of benzene derivatives with increasing complexity. Noteworthy, the SR-TI variant with the HREX option provides converged results in a challenging case of an amide molecule with a high (13-15 kcal/mol) barrier for internal cis/trans interconversion using simulation times of only 1 to 4 ns.

  9. Solvated electron: criticism of a suggested correlation of chemical potential with optical absorption energy

    International Nuclear Information System (INIS)

    Farhataziz, M.

    1984-01-01

    A recent theoretical treatment of the absorption spectrum of the solvated electron, e - sub(s), maintains that rigorously μ 0 >= -0.75 Esub(av), which gives empirical relationship, μ 0 >= -(0.93 +- 0.02)Esub(max). For e - sub(s) in a particular solvent at a temperature and pressure, μ 0 , Esub(av) and Esub(max) are standard chemical potential, average energy of the absorption spectrum and the energy at the absorption maximum respectively. The temperature and pressure effects on the absorption spectrum of e - sub(s) in water and liquid ammonia do not support the equality sign in the above cited relationships. The implications of inequality expressed above are discussed for e - sub(s) in water and liquid ammonia. (author)

  10. Linear solvation energy relationships: "rule of thumb" for estimation of variable values

    Science.gov (United States)

    Hickey, James P.; Passino-Reader, Dora R.

    1991-01-01

    For the linear solvation energy relationship (LSER), values are listed for each of the variables (Vi/100, π*, &betam, αm) for fundamental organic structures and functional groups. We give the guidelines to estimate LSER variable values quickly for a vast array of possible organic compounds such as those found in the environment. The difficulty in generating these variables has greatly discouraged the application of this quantitative structure-activity relationship (QSAR) method. This paper present the first compilation of molecular functional group values together with a utilitarian set of the LSER variable estimation rules. The availability of these variable values and rules should facilitate widespread application of LSER for hazard evaluation of environmental contaminants.

  11. Hybrid Quantum Mechanics/Molecular Mechanics Solvation Scheme for Computing Free Energies of Reactions at Metal-Water Interfaces.

    Science.gov (United States)

    Faheem, Muhammad; Heyden, Andreas

    2014-08-12

    We report the development of a quantum mechanics/molecular mechanics free energy perturbation (QM/MM-FEP) method for modeling chemical reactions at metal-water interfaces. This novel solvation scheme combines planewave density function theory (DFT), periodic electrostatic embedded cluster method (PEECM) calculations using Gaussian-type orbitals, and classical molecular dynamics (MD) simulations to obtain a free energy description of a complex metal-water system. We derive a potential of mean force (PMF) of the reaction system within the QM/MM framework. A fixed-size, finite ensemble of MM conformations is used to permit precise evaluation of the PMF of QM coordinates and its gradient defined within this ensemble. Local conformations of adsorbed reaction moieties are optimized using sequential MD-sampling and QM-optimization steps. An approximate reaction coordinate is constructed using a number of interpolated states and the free energy difference between adjacent states is calculated using the QM/MM-FEP method. By avoiding on-the-fly QM calculations and by circumventing the challenges associated with statistical averaging during MD sampling, a computational speedup of multiple orders of magnitude is realized. The method is systematically validated against the results of ab initio QM calculations and demonstrated for C-C cleavage in double-dehydrogenated ethylene glycol on a Pt (111) model surface.

  12. Effect of Solvation on Electron Detachment and Excitation Energies of a Green Fluorescent Protein Chromophore Variant.

    Science.gov (United States)

    Bose, Samik; Chakrabarty, Suman; Ghosh, Debashree

    2016-05-19

    Hybrid quantum mechanics/molecular mechanics (QM/MM) is applied to the fluorinated green fluorescent protein (GFP) chromophore (DFHBDI) in its deprotonated form to understand the solvatochromic shifts in its vertical detachment energy (VDE) and vertical excitation energy (VEE). This variant of the GFP chromophore becomes fluorescent in an RNA environment and has a wide range of applications in biomedical and biochemical fields. From microsolvation studies, we benchmark (with respect to full QM) the accuracy of our QM/MM calculations with effective fragment potential (EFP) as the MM method of choice. We show that while the solvatochromic shift in the VEE is minimal (0.1 eV blue shift) and its polarization component is only 0.03 eV, the effect of the solvent on the VDE is quite large (3.85 eV). We also show by accurate calculations on the solvatochromic shift of the VDE that polarization accounts for ∼0.23 eV and therefore cannot be neglected. The effect of the counterions on the VDE of the deprotonated chromophore in solvation is studied in detail, and a charge-smearing scheme is suggested for charged chromophores.

  13. Hydrophobic ampersand hydrophilic: Theoretical models of solvation for molecular biophysics

    International Nuclear Information System (INIS)

    Pratt, L.R.; Tawa, G.J.; Hummer, G.; Garcia, A.E.; Corcelli, S.A.

    1996-01-01

    Molecular statistical thermodynamic models of hydration for chemistry and biophysics have advanced abruptly in recent years. With liquid water as solvent, salvation phenomena are classified as either hydrophobic or hydrophilic effects. Recent progress in treatment of hydrophilic effects have been motivated by continuum dielectric models interpreted as a modelistic implementation of second order perturbation theory. New results testing that perturbation theory of hydrophilic effects are presented and discussed. Recent progress in treatment of hydrophobic effects has been achieved by applying information theory to discover models of packing effects in dense liquids. The simplest models to which those ideas lead are presented and discussed

  14. Biomolecular electrostatics—I want your solvation (model)

    International Nuclear Information System (INIS)

    Bardhan, Jaydeep P

    2012-01-01

    We review the mathematical and computational foundations for implicit-solvent models in theoretical chemistry and molecular biophysics. These models are valuable theoretical tools for studying the influence of a solvent, often water or an aqueous electrolyte, on a molecular solute such as a protein. Detailed chemical and physical aspects of implicit-solvent models have been addressed in numerous exhaustive reviews, as have numerical algorithms for simulating the most popular models. This work highlights several important conceptual developments, focusing on selected works that spotlight the need for research at the intersections between chemical, biological, mathematical, and computational physics. To introduce the field to computational scientists, we begin by describing the basic theoretical ideas of implicit-solvent models and numerical implementations. We then address practical and philosophical challenges in parameterization, and major advances that speed up calculations (covering continuum theories based on Poisson as well as faster approximate theories such as generalized Born). We briefly describe the main shortcomings of existing models, and survey promising developments that deliver improved realism in a computationally tractable way, i.e. without increasing simulation time significantly. The review concludes with a discussion of ongoing modeling challenges and relevant trends in high-performance computing and computational science. (topical review)

  15. A simple model for solvation in mixed solvents. Applications to the stabilization and destabilization of macromolecular structures.

    Science.gov (United States)

    Schellman, J A

    1990-08-31

    The properties of a simple model for solvation in mixed solvents are explored in this paper. The model is based on the supposition that solvent replacement is a simple one-for-one substitution reaction at macromolecular sites which are independent of one another. This leads to a new form for the binding polynomial in which all terms are associated with ligand interchange rather than ligand addition. The principal solvent acts as one of the ligands. Thermodynamic analysis then shows that thermodynamic binding (i.e., selective interaction) depends on the properties of K'-1, whereas stoichiometric binding (site occupation) depends on K'. K' is a 'practical' interchange equilibrium constant given by (f3/f1)K, where K is the true equilibrium constant for the interchange of components 3 and 1 on the site and f3 and f4 denote their respective activity coefficients on the mole fraction scale. Values of K' less than unity lead to negative selective interaction. It is selective interaction and not occupation number which determines the thermodynamic effects of solvation. When K' greater than 100 on the mole fraction scale or K' greater than 2 on the molality scale (in water), the differences between stoichiometric binding and selective interaction become less than 1%. The theory of this paper is therefore necessary only for very weak binding constants. When K'-1 is small, large concentrations of the added solvent component are required to produce a thermodynamic effect. Under these circumstances the isotherms for the selective interaction and for the excess (or transfer) free energy are strongly dependent on the behavior of the activity coefficients of both solvent components. Two classes of behavior are described depending on whether the components display positive or negative deviations from Raoult's law. Examples which are discussed are aqueous solutions of urea and guanidinium chloride for positive deviations and of sucrose and glucose for negative deviations

  16. Lieb-Liniger-like model of quantum solvation in CO-4HeN clusters

    Science.gov (United States)

    Farrelly, D.; Iñarrea, M.; Lanchares, V.; Salas, J. P.

    2016-05-01

    Small 4He clusters doped with various molecules allow for the study of "quantum solvation" as a function of cluster size. A peculiarity of quantum solvation is that, as the number of 4He atoms is increased from N = 1, the solvent appears to decouple from the molecule which, in turn, appears to undergo free rotation. This is generally taken to signify the onset of "microscopic superfluidity." Currently, little is known about the quantum mechanics of the decoupling mechanism, mainly because the system is a quantum (N + 1)-body problem in three dimensions which makes computations difficult. Here, a one-dimensional model is studied in which the 4He atoms are confined to revolve on a ring and encircle a rotating CO molecule. The Lanczos algorithm is used to investigate the eigenvalue spectrum as the number of 4He atoms is varied. Substantial solvent decoupling is observed for as few as N = 5 4He atoms. Examination of the Hamiltonian matrix, which has an almost block diagonal structure, reveals increasingly weak inter-block (solvent-molecule) coupling as the number of 4He atoms is increased. In the absence of a dopant molecule the system is similar to a Lieb-Liniger (LL) gas and we find a relatively rapid transition to the LL limit as N is increased. In essence, the molecule initially—for very small N—provides a central, if relatively weak, attraction to organize the cluster; as more 4He atoms are added, the repulsive interactions between the identical bosons start to dominate as the solvation ring (shell) becomes more crowded which causes the molecule to start to decouple. For low N, the molecule pins the atoms in place relative to itself; as N increases the atom-atom repulsion starts to dominate the Hamiltonian and the molecule decouples. We conclude that, while the notion of superfluidity is a useful and correct description of the decoupling process, a molecular viewpoint provides complementary insights into the quantum mechanism of the transition from a molecular

  17. Infrared spectroscopy of model electrochemical interfaces in ultrahigh vacuum: some implications for ionic and chemisorbate solvation at electrode surfaces

    Science.gov (United States)

    Villegas, Ignacio; Kizhakevariam, Naushad; Weaver, Michael J.

    1995-07-01

    The utility of infrared reflection-absorption spectroscopy (IRAS) for examining structure and bonding for model electrochemical interfaces in ultrahigh vacuum (UHV) is illustrated, focusing specifically on the solvation of cations and chemisorbed carbon monoxide on Pt(111). These systems were chosen partly in view of the availability of IRAS data (albeit limited to chemisorbate vibrations) for the corresponding in-situ metal-solution interfaces, enabling direct spectral comparisons to be made with the "UHV electrochemical model" systems. Kelvin probe measurements of the metal-UHV surface potential changes (ΔΦ) attending alterations in the interfacial composition are also described: these provide the required link to the in-situ electrode potentials as well as yielding additional insight into surface solvation. Variations in the negative electronic charge density and, correspondingly, in the cation surface concentration (thereby mimicking charge-induced alterations in the electrode potential below the potential of zero charge) are achieved by potassium atom dosage onto Pt(111). Of the solvents selected for discussion here — deuterated water, methanol, and acetonitrile — the first two exhibit readily detectable vibrational bands which provide information on the ionic solvation structure. Progressively dosing these solvents onto Pt(111) in the presence of low potassium coverages yields marked alterations in the solvent vibrational bands which can be understood in terms of sequential cation solvation. Comparison between these spectra for methanol with analogous data for sequential methanol solvation of gas-phase alkali cations enables the influence of the interfacial environment to be assessed. The effects of solvating chemisorbed CO are illustrated for acetonitrile; the markedly larger shifts in CO frequencies and binding sites for dilute CO adlayers can be accounted for in terms of short-range coadsorbate interactions in addition to longer-range Stark effects

  18. The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous p$K_a$, and cyclohexane–water log D

    CERN Document Server

    Tielker, Nicolas; Heil, Jochen; Kloss, Thomas; Ehrhart, Sebastian; Güssregen, Stefan; Schmidt, K. Friedemann; Kast, Stefan M.

    2016-01-01

    We predict cyclohexane–water distribution coefficients (log D7.4) for drug-like molecules taken from the SAMPL5 blind prediction challenge by the “embedded cluster reference interaction site model” (EC-RISM) integral equation theory. This task involves the coupled problem of predicting both partition coefficients (log P) of neutral species between the solvents and aqueous acidity constants (pKa) in order to account for a change of protonation states. The first issue is addressed by calibrating an EC-RISM-based model for solvation free energies derived from the “Minnesota Solvation Database” (MNSOL) for both water and cyclohexane utilizing a correction based on the partial molar volume, yielding a root mean square error (RMSE) of 2.4 kcal mol−1 for water and 0.8–0.9 kcal mol−1 for cyclohexane depending on the parametrization. The second one is treated by employing on one hand an empirical pKa model (MoKa) and, on the other hand, an EC-RISM-derived regression of published acidity constants (RMSE...

  19. Calculation of relative free energies for ligand-protein binding, solvation, and conformational transitions using the GROMOS software.

    Science.gov (United States)

    Riniker, Sereina; Christ, Clara D; Hansen, Halvor S; Hünenberger, Philippe H; Oostenbrink, Chris; Steiner, Denise; van Gunsteren, Wilfred F

    2011-11-24

    The calculation of the relative free energies of ligand-protein binding, of solvation for different compounds, and of different conformational states of a polypeptide is of considerable interest in the design or selection of potential enzyme inhibitors. Since such processes in aqueous solution generally comprise energetic and entropic contributions from many molecular configurations, adequate sampling of the relevant parts of configurational space is required and can be achieved through molecular dynamics simulations. Various techniques to obtain converged ensemble averages and their implementation in the GROMOS software for biomolecular simulation are discussed, and examples of their application to biomolecules in aqueous solution are given. © 2011 American Chemical Society

  20. Spectroscopic and computational studies of ionic clusters as models of solvation and atmospheric reactions

    Science.gov (United States)

    Kuwata, Keith T.

    Ionic clusters are useful as model systems for the study of fundamental processes in solution and in the atmosphere. Their structure and reactivity can be studied in detail using vibrational predissociation spectroscopy, in conjunction with high level ab initio calculations. This thesis presents the applications of infrared spectroscopy and computation to a variety of gas-phase cluster systems. A crucial component of the process of stratospheric ozone depletion is the action of polar stratospheric clouds (PSCs) to convert the reservoir species HCl and chlorine nitrate (ClONO2) to photochemically labile compounds. Quantum chemistry was used to explore one possible mechanism by which this activation is effected: Cl- + ClONO2 /to Cl2 + NO3- eqno(1)Correlated ab initio calculations predicted that the direct reaction of chloride ion with ClONO2 is facile, which was confirmed in an experimental kinetics study. In the reaction a weakly bound intermediate Cl2-NO3- is formed, with ~70% of the charge localized on the nitrate moiety. This enables the Cl2-NO3- cluster to be well solvated even in bulk solution, allowing (1) to be facile on PSCs. Quantum chemistry was also applied to the hydration of nitrosonium ion (NO+), an important process in the ionosphere. The calculations, in conjunction with an infrared spectroscopy experiment, revealed the structure of the gas-phase clusters NO+(H2O)n. The large degree of covalent interaction between NO+ and the lone pairs of the H2O ligands is contrasted with the weak electrostatic bonding between iodide ion and H2O. Finally, the competition between ion solvation and solvent self-association is explored for the gas-phase clusters Cl/-(H2O)n and Cl-(NH3)n. For the case of water, vibrational predissociation spectroscopy reveals less hydrogen bonding among H2O ligands than predicted by ab initio calculations. Nevertheless, for n /ge 5, cluster structure is dominated by water-water interactions, with Cl- only partially solvated by the

  1. Fast Computation of Solvation Free Energies with Molecular Density Functional Theory: Thermodynamic-Ensemble Partial Molar Volume Corrections.

    Science.gov (United States)

    Sergiievskyi, Volodymyr P; Jeanmairet, Guillaume; Levesque, Maximilien; Borgis, Daniel

    2014-06-05

    Molecular density functional theory (MDFT) offers an efficient implicit-solvent method to estimate molecule solvation free-energies, whereas conserving a fully molecular representation of the solvent. Even within a second-order approximation for the free-energy functional, the so-called homogeneous reference fluid approximation, we show that the hydration free-energies computed for a data set of 500 organic compounds are of similar quality as those obtained from molecular dynamics free-energy perturbation simulations, with a computer cost reduced by 2-3 orders of magnitude. This requires to introduce the proper partial volume correction to transform the results from the grand canonical to the isobaric-isotherm ensemble that is pertinent to experiments. We show that this correction can be extended to 3D-RISM calculations, giving a sound theoretical justification to empirical partial molar volume corrections that have been proposed recently.

  2. Efficient molecular mechanics simulations of the folding, orientation, and assembly of peptides in lipid bilayers using an implicit atomic solvation model

    Science.gov (United States)

    Bordner, Andrew J.; Zorman, Barry; Abagyan, Ruben

    2011-10-01

    Membrane proteins comprise a significant fraction of the proteomes of sequenced organisms and are the targets of approximately half of marketed drugs. However, in spite of their prevalence and biomedical importance, relatively few experimental structures are available due to technical challenges. Computational simulations can potentially address this deficit by providing structural models of membrane proteins. Solvation within the spatially heterogeneous membrane/solvent environment provides a major component of the energetics driving protein folding and association within the membrane. We have developed an implicit solvation model for membranes that is both computationally efficient and accurate enough to enable molecular mechanics predictions for the folding and association of peptides within the membrane. We derived the new atomic solvation model parameters using an unbiased fitting procedure to experimental data and have applied it to diverse problems in order to test its accuracy and to gain insight into membrane protein folding. First, we predicted the positions and orientations of peptides and complexes within the lipid bilayer and compared the simulation results with solid-state NMR structures. Additionally, we performed folding simulations for a series of host-guest peptides with varying propensities to form alpha helices in a hydrophobic environment and compared the structures with experimental measurements. We were also able to successfully predict the structures of amphipathic peptides as well as the structures for dimeric complexes of short hexapeptides that have experimentally characterized propensities to form beta sheets within the membrane. Finally, we compared calculated relative transfer energies with data from experiments measuring the effects of mutations on the free energies of translocon-mediated insertion of proteins into lipid bilayers and of combined folding and membrane insertion of a beta barrel protein.

  3. Coarse-grained models using local-density potentials optimized with the relative entropy: Application to implicit solvation

    International Nuclear Information System (INIS)

    Sanyal, Tanmoy; Shell, M. Scott

    2016-01-01

    Bottom-up multiscale techniques are frequently used to develop coarse-grained (CG) models for simulations at extended length and time scales but are often limited by a compromise between computational efficiency and accuracy. The conventional approach to CG nonbonded interactions uses pair potentials which, while computationally efficient, can neglect the inherently multibody contributions of the local environment of a site to its energy, due to degrees of freedom that were coarse-grained out. This effect often causes the CG potential to depend strongly on the overall system density, composition, or other properties, which limits its transferability to states other than the one at which it was parameterized. Here, we propose to incorporate multibody effects into CG potentials through additional nonbonded terms, beyond pair interactions, that depend in a mean-field manner on local densities of different atomic species. This approach is analogous to embedded atom and bond-order models that seek to capture multibody electronic effects in metallic systems. We show that the relative entropy coarse-graining framework offers a systematic route to parameterizing such local density potentials. We then characterize this approach in the development of implicit solvation strategies for interactions between model hydrophobes in an aqueous environment.

  4. Predicting cyclohexane/water distribution coefficients for the SAMPL5 challenge using MOSCED and the SMD solvation model

    Science.gov (United States)

    Diaz-Rodriguez, Sebastian; Bozada, Samantha M.; Phifer, Jeremy R.; Paluch, Andrew S.

    2016-11-01

    We present blind predictions using the solubility parameter based method MOSCED submitted for the SAMPL5 challenge on calculating cyclohexane/water distribution coefficients at 298 K. Reference data to parameterize MOSCED was generated with knowledge only of chemical structure by performing solvation free energy calculations using electronic structure calculations in the SMD continuum solvent. To maintain simplicity and use only a single method, we approximate the distribution coefficient with the partition coefficient of the neutral species. Over the final SAMPL5 set of 53 compounds, we achieved an average unsigned error of 2.2± 0.2 log units (ranking 15 out of 62 entries), the correlation coefficient ( R) was 0.6± 0.1 (ranking 35), and 72± 6 % of the predictions had the correct sign (ranking 30). While used here to predict cyclohexane/water distribution coefficients at 298 K, MOSCED is broadly applicable, allowing one to predict temperature dependent infinite dilution activity coefficients in any solvent for which parameters exist, and provides a means by which an excess Gibbs free energy model may be parameterized to predict composition dependent phase-equilibrium.

  5. Solvates of silico-12-molybdic acid with alcohols

    International Nuclear Information System (INIS)

    Punchuk, I.N.; Chuvaev, V.F.

    1984-01-01

    With the aim of investigating interaction processes of solid heteropolyacids and organic compounds, solvates are prepared. Solvates are products of adding gaseous methanol, ethanol and isopropanol to silico-12-molybdic acid. The compounds are studied by IR and PMR spectroscopy methods. Possible models for solvate structure are considered, as well as their connection with solvate properties and thermal decomposition

  6. Internal energy effects on the solvation and reactivity of multiply charged biomolecules for electrospray ionization mass spectroscopy. [Bovine ubiquitin

    Energy Technology Data Exchange (ETDEWEB)

    Light-Wahl, K.J.; Winger, B.E.; Rockwood, A.L.; Smith, R.D.

    1992-06-01

    Mild (capillary) interface conditions which do not completely desolvate the ions of proteins in electrospray ionization mass spectrometry (ESI-MS) may be required to probe the higher order structures and weak associations. For the small protein bovine ubiquitin, two ion distributions (unsolvated ions and unresolved solvated ions) were observed. The resolvable solvation for leucine-enkephalin with methanol and water shows that the use of countercurrent N{sub 2} flow at the capillary affects the solvation observed. 2 figs. (DLC)

  7. Energy Models

    Science.gov (United States)

    Energy models characterize the energy system, its evolution, and its interactions with the broader economy. The energy system consists of primary resources, including both fossil fuels and renewables; power plants, refineries, and other technologies to process and convert these r...

  8. The cavity electromagnetic field within the polarizable continuum model of solvation

    Energy Technology Data Exchange (ETDEWEB)

    Pipolo, Silvio, E-mail: silvio.pipolo@nano.cnr.it [Center S3, CNR Institute of Nanoscience, Modena (Italy); Department of Physics, University of Modena and Reggio Emilia, Modena (Italy); Corni, Stefano, E-mail: stefano.corni@nano.cnr.it [Center S3, CNR Institute of Nanoscience, Modena (Italy); Cammi, Roberto, E-mail: roberto.cammi@unipr.it [Department of Chemistry, Università degli studi di Parma, Parma (Italy)

    2014-04-28

    Cavity field effects can be defined as the consequences of the solvent polarization induced by the probing electromagnetic field upon spectroscopies of molecules in solution, and enter in the definitions of solute response properties. The polarizable continuum model of solvation (PCM) has been extended in the past years to address the cavity-field issue through the definition of an effective dipole moment that couples to the external electromagnetic field. We present here a rigorous derivation of such cavity-field treatment within the PCM starting from the general radiation-matter Hamiltonian within inhomogeneous dielectrics and recasting the interaction term to a dipolar form within the long wavelength approximation. To this aim we generalize the Göppert-Mayer and Power-Zienau-Woolley gauge transformations, usually applied in vacuo, to the case of a cavity vector potential. Our derivation also allows extending the cavity-field correction in the long-wavelength limit to the velocity gauge through the definition of an effective linear momentum operator. Furthermore, this work sets the basis for the general PCM treatment of the electromagnetic cavity field, capable to describe the radiation-matter interaction in dielectric media beyond the long-wavelength limit, providing also a tool to investigate spectroscopic properties of more complex systems such as molecules close to large nanoparticles.

  9. Examination of hydrogen-bonding interactions between dissolved solutes and alkylbenzene solvents based on Abraham model correlations derived from measured enthalpies of solvation

    Energy Technology Data Exchange (ETDEWEB)

    Varfolomeev, Mikhail A.; Rakipov, Ilnaz T. [Chemical Institute, Kazan Federal University, Kremlevskaya 18, Kazan 420008 (Russian Federation); Acree, William E., E-mail: acree@unt.edu [Department of Chemistry, 1155 Union Circle # 305070, University of North Texas, Denton, TX 76203-5017 (United States); Brumfield, Michela [Department of Chemistry, 1155 Union Circle # 305070, University of North Texas, Denton, TX 76203-5017 (United States); Abraham, Michael H. [Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ (United Kingdom)

    2014-10-20

    Highlights: • Enthalpies of solution measured for 48 solutes dissolved in mesitylene. • Enthalpies of solution measured for 81 solutes dissolved in p-xylene. • Abraham model correlations derived for enthalpies of solvation of solutes in mesitylene. • Abraham model correlations derived for enthalpies of solvation of solutes in p-xylene. • Hydrogen-bonding enthalpies reported for interactions of aromatic hydrocarbons with hydrogen-bond acidic solutes. - Abstract: Enthalpies of solution at infinite dilution of 48 organic solutes in mesitylene and 81 organic solutes in p-xylene were measured using isothermal solution calorimeter. Enthalpies of solvation for 92 organic vapors and gaseous solutes in mesitylene and for 130 gaseous compounds in p-xylene were determined from the experimental and literature data. Abraham model correlations are determined from the experimental enthalpy of solvation data. The derived correlations describe the experimental gas-to-mesitylene and gas-to-p-xylene solvation enthalpies to within average standard deviations of 1.87 kJ mol{sup −1} and 2.08 kJ mol{sup −1}, respectively. Enthalpies of X-H⋯π (X-O, N, and C) hydrogen bond formation of proton donor solutes (alcohols, amines, chlorinated hydrocarbons etc.) with mesitylene and p-xylene were calculated based on the Abraham solvation equation. Obtained values are in good agreement with the results determined using conventional methods.

  10. 17O NMR Studies of the Solvation State of cis/trans Isomers of Amides and Model Protected Peptides

    Science.gov (United States)

    Gerothanassis, Ioannis P.; Vakka, Constantina; Troganis, Anastasios

    1996-06-01

    17O shielding constants have been utilized to investigate solvation differences of the cis/trans isomers ofN-methylformamide (NMF),N-ethylformamide (NEF), andtert-butylformamide (TBF) in a variety of solvents with particular emphasis on aqueous solution. Comparisons are also made with protected peptides of the formulas CH3CO-YOH, CH3CO-Y-NHR (Y = Pro, Sar), and CH3CO-Y-Z-NHR (Y = Pro; Z =D-Ala) selectively enriched in17O at the acetyl oxygen atom. Hydration at the amide oxygen induces large and specific modifications of the17O shielding constants, which are practically the same for the cis and trans isomers of NMF, NEF, and the protected peptides. Fortert-butylformamide, the strong deshielding of the trans isomer compared to that of the cis isomer may be attributed to an out-of-plane (torsion-angle) deformation of the amide bond and/or a significant reduction of solvation of the trans isomer due to steric inhibition of the bulkytert-butyl group. Good linear correlation between δ(17O) of amides and δ(17O) of acetone was found for different solvents which have varying dielectric constants and solvation abilities. Sum-over-states calculations, within the solvaton model, underestimate effects of the dielectric constant of the medium on17O shielding, while finite-perturbation-theory calculations give good agreement with the experiment.

  11. 17O NMR Studies of the Solvation State of cissolidustrans Isomers of Amides and Model Protected Peptides

    Science.gov (United States)

    Gerothanassis; Vakka; Troganis

    1996-06-01

    17O shielding constants have been utilized to investigate solvation differences of the cissolidustrans isomers of N-methylformamide (NMF), N-ethylformamide (NEF), and tert-butylformamide (TBF) in a variety of solvents with particular emphasis on aqueous solution. Comparisons are also made with protected peptides of the formulas CH3CO-YOH, CH3CO-Y-NHR (Y = Pro, Sar), and CH3CO-Y-Z-NHR (Y = Pro; Z = D-Ala) selectively enriched in 17O at the acetyl oxygen atom. Hydration at the amide oxygen induces large and specific modifications of the 17O shielding constants, which are practically the same for the cis and trans isomers of NMF, NEF, and the protected peptides. For tert-butylformamide, the strong deshielding of the trans isomer compared to that of the cis isomer may be attributed to an out-of-plane (torsion-angle) deformation of the amide bond andsolidusor a significant reduction of solvation of the trans isomer due to steric inhibition of the bulky tert-butyl group. Good linear correlation between delta(17O) of amides and delta(17O) of acetone was found for different solvents which have varying dielectric constants and solvation abilities. Sum-over-states calculations, within the solvaton model, underestimate effects of the dielectric constant of the medium on 17O shielding, while finite-perturbation-theory calculations give good agreement with the experiment.

  12. Reference interaction site model with hydrophobicity induced density inhomogeneity: An analytical theory to compute solvation properties of large hydrophobic solutes in the mixture of polyatomic solvent molecules

    International Nuclear Information System (INIS)

    Cao, Siqin; Sheong, Fu Kit; Huang, Xuhui

    2015-01-01

    Reference interaction site model (RISM) has recently become a popular approach in the study of thermodynamical and structural properties of the solvent around macromolecules. On the other hand, it was widely suggested that there exists water density depletion around large hydrophobic solutes (>1 nm), and this may pose a great challenge to the RISM theory. In this paper, we develop a new analytical theory, the Reference Interaction Site Model with Hydrophobicity induced density Inhomogeneity (RISM-HI), to compute solvent radial distribution function (RDF) around large hydrophobic solute in water as well as its mixture with other polyatomic organic solvents. To achieve this, we have explicitly considered the density inhomogeneity at the solute-solvent interface using the framework of the Yvon-Born-Green hierarchy, and the RISM theory is used to obtain the solute-solvent pair correlation. In order to efficiently solve the relevant equations while maintaining reasonable accuracy, we have also developed a new closure called the D2 closure. With this new theory, the solvent RDFs around a large hydrophobic particle in water and different water-acetonitrile mixtures could be computed, which agree well with the results of the molecular dynamics simulations. Furthermore, we show that our RISM-HI theory can also efficiently compute the solvation free energy of solute with a wide range of hydrophobicity in various water-acetonitrile solvent mixtures with a reasonable accuracy. We anticipate that our theory could be widely applied to compute the thermodynamic and structural properties for the solvation of hydrophobic solute

  13. Standard electrode potential, Tafel equation, and the solvation thermodynamics.

    Science.gov (United States)

    Matyushov, Dmitry V

    2009-06-21

    Equilibrium in the electronic subsystem across the solution-metal interface is considered to connect the standard electrode potential to the statistics of localized electronic states in solution. We argue that a correct derivation of the Nernst equation for the electrode potential requires a careful separation of the relevant time scales. An equation for the standard metal potential is derived linking it to the thermodynamics of solvation. The Anderson-Newns model for electronic delocalization between the solution and the electrode is combined with a bilinear model of solute-solvent coupling introducing nonlinear solvation into the theory of heterogeneous electron transfer. We therefore are capable of addressing the question of how nonlinear solvation affects electrochemical observables. The transfer coefficient of electrode kinetics is shown to be equal to the derivative of the free energy, or generalized force, required to shift the unoccupied electronic level in the bulk. The transfer coefficient thus directly quantifies the extent of nonlinear solvation of the redox couple. The current model allows the transfer coefficient to deviate from the value of 0.5 of the linear solvation models at zero electrode overpotential. The electrode current curves become asymmetric in respect to the change in the sign of the electrode overpotential.

  14. Multiple time step molecular dynamics in the optimized isokinetic ensemble steered with the molecular theory of solvation: Accelerating with advanced extrapolation of effective solvation forces

    International Nuclear Information System (INIS)

    Omelyan, Igor; Kovalenko, Andriy

    2013-01-01

    We develop efficient handling of solvation forces in the multiscale method of multiple time step molecular dynamics (MTS-MD) of a biomolecule steered by the solvation free energy (effective solvation forces) obtained from the 3D-RISM-KH molecular theory of solvation (three-dimensional reference interaction site model complemented with the Kovalenko-Hirata closure approximation). To reduce the computational expenses, we calculate the effective solvation forces acting on the biomolecule by using advanced solvation force extrapolation (ASFE) at inner time steps while converging the 3D-RISM-KH integral equations only at large outer time steps. The idea of ASFE consists in developing a discrete non-Eckart rotational transformation of atomic coordinates that minimizes the distances between the atomic positions of the biomolecule at different time moments. The effective solvation forces for the biomolecule in a current conformation at an inner time step are then extrapolated in the transformed subspace of those at outer time steps by using a modified least square fit approach applied to a relatively small number of the best force-coordinate pairs. The latter are selected from an extended set collecting the effective solvation forces obtained from 3D-RISM-KH at outer time steps over a broad time interval. The MTS-MD integration with effective solvation forces obtained by converging 3D-RISM-KH at outer time steps and applying ASFE at inner time steps is stabilized by employing the optimized isokinetic Nosé-Hoover chain (OIN) ensemble. Compared to the previous extrapolation schemes used in combination with the Langevin thermostat, the ASFE approach substantially improves the accuracy of evaluation of effective solvation forces and in combination with the OIN thermostat enables a dramatic increase of outer time steps. We demonstrate on a fully flexible model of alanine dipeptide in aqueous solution that the MTS-MD/OIN/ASFE/3D-RISM-KH multiscale method of molecular dynamics

  15. Atomistic characterization of the active-site solvation dynamics of a model photocatalyst

    DEFF Research Database (Denmark)

    Brandt van Driel, Tim; Kjær, Kasper Skov; Hartsock, Robert W.

    2016-01-01

    The interactions between the reactive excited state of molecular photocatalysts and surrounding solvent dictate reaction mechanisms and pathways, but are not readily accessible to conventional optical spectroscopic techniques. Here we report an investigation of the structural and solvation dynami...... of the iridium atoms by the acetonitrile solvent and demonstrate the viability of using diffuse X-ray scattering at free-electron laser sources for studying the dynamics of photocatalysis....

  16. Comparison between implicit and hybrid solvation methods for the ...

    Indian Academy of Sciences (India)

    Administrator

    Both implicit solvation method (dielectric polarizable continuum model, DPCM) and hybrid ... the free energy change (ΔGsol) as per the PCM ... Here the gas phase change is written as ΔGg = ΔEelec + ..... bution to the field of electrochemistry.

  17. The energy of hydration and solvation of indium salts in the acetylacetone-InCl3-water system

    International Nuclear Information System (INIS)

    Kulawik, I.; Baumgartner, T.

    1978-01-01

    On the base of the previous papers concerning the investigations in the extraction systems the experiments were performed for the determination of thermodynamical distribution coefficient of indium salts between two phases in the system: acetylacetone-InCl 3 -water and the energy of hydration and solvation of that system. The results of the surface and interfacial potentials measurements of the system were presented as a function of the InCl 3 concentration in the system before the extraction. The extraction coefficients of indium as a function of concentration of InCl 3 in this system were determined. The method of the visible absorption spectra was used to the determination of concentration of indium in both phases after the extraction. The relation between the percentage of the extraction and the extraction coefficient was determined. The investigations were performed in the system containing 0.1 M HCl and 0.001 M HCl in the aqueous phase. The results of experiments are tabulated and graphically presented in figures. (author)

  18. Solvatochromism and linear solvation energy relationship of the kinase inhibitor SKF86002

    Science.gov (United States)

    Khattab, Muhammad; Van Dongen, Madeline; Wang, Feng; Clayton, Andrew H. A.

    2017-01-01

    We studied the spectroscopic characteristics of SKF86002, an anti-inflammatory and tyrosine kinase inhibitor drug candidate. Two conformers SKF86002A and SKF86002B are separated by energy barriers of 19.68 kJ·mol- 1 and 6.65 kJ·mol- 1 due to H-bonds, and produce the three major UV-Vis absorption bands at 325 nm, 260 nm and 210 nm in cyclohexane solutions. This environment-sensitive fluorophore exhibited emission in the 400-500 nm range with a marked response to changes in environment polarity. By using twenty-two solvents for the solvatochromism study, it was noticed that solvent polarity, represented by dielectric constant, was well correlated with the emission wavelength maxima of SKF86002. Thus, the SKF86002 fluorescence peak red shifted in aprotic solvents from 397.5 nm in cyclohexane to 436 nm in DMSO. While the emission maximum in hydrogen donating solvents ranged from 420 nm in t-butanol to 446 nm in N-methylformamide. Employing Lippert-Mataga, Bakhshiev and Kawski models, we found that one linear correlation provided a satisfactory description of polarity effect of 18 solvents on the spectral changes of SKF86002 with R2 values 0.78, 0.80 and 0.80, respectively. Additionally, the multicomponent linear regression analysis of Kamlet-Taft (R2 = 0.94) revealed that solvent acidity, basicity and polarity accounted for 31%, 24% and 45% of solvent effects on SKF86002 emission, respectively. While Catalán correlation (R2 = 0.92) revealed that solvatochromic change of SKF86002 emission was attributed to changes in solvent dipolarity (71%), solvent polarity (12%), solvent acidity (11%) and solvent basicity (6%). Plot of Reichardt transition energies and emission energies of SKF86002 in 18 solvents showed also a linear correlation with R2 = 0.90. The dipole moment difference between excited and ground state was calculated to be 3.4-3.5 debye.

  19. Solvatochromism and linear solvation energy relationship of the kinase inhibitor SKF86002.

    Science.gov (United States)

    Khattab, Muhammad; Van Dongen, Madeline; Wang, Feng; Clayton, Andrew H A

    2017-01-05

    We studied the spectroscopic characteristics of SKF86002, an anti-inflammatory and tyrosine kinase inhibitor drug candidate. Two conformers SKF86002A and SKF86002B are separated by energy barriers of 19.68kJ·mol(-1) and 6.65kJ·mol(-1) due to H-bonds, and produce the three major UV-Vis absorption bands at 325nm, 260nm and 210nm in cyclohexane solutions. This environment-sensitive fluorophore exhibited emission in the 400-500nm range with a marked response to changes in environment polarity. By using twenty-two solvents for the solvatochromism study, it was noticed that solvent polarity, represented by dielectric constant, was well correlated with the emission wavelength maxima of SKF86002. Thus, the SKF86002 fluorescence peak red shifted in aprotic solvents from 397.5nm in cyclohexane to 436nm in DMSO. While the emission maximum in hydrogen donating solvents ranged from 420nm in t-butanol to 446nm in N-methylformamide. Employing Lippert-Mataga, Bakhshiev and Kawski models, we found that one linear correlation provided a satisfactory description of polarity effect of 18 solvents on the spectral changes of SKF86002 with R(2) values 0.78, 0.80 and 0.80, respectively. Additionally, the multicomponent linear regression analysis of Kamlet-Taft (R(2)=0.94) revealed that solvent acidity, basicity and polarity accounted for 31%, 24% and 45% of solvent effects on SKF86002 emission, respectively. While Catalán correlation (R(2)=0.92) revealed that solvatochromic change of SKF86002 emission was attributed to changes in solvent dipolarity (71%), solvent polarity (12%), solvent acidity (11%) and solvent basicity (6%). Plot of Reichardt transition energies and emission energies of SKF86002 in 18 solvents showed also a linear correlation with R(2)=0.90. The dipole moment difference between excited and ground state was calculated to be 3.4-3.5debye. Copyright © 2016 Elsevier B.V. All rights reserved.

  20. Order and correlation contributions to the entropy of hydrophobic solvation

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Maoyuan; Besford, Quinn Alexander; Mulvaney, Thomas; Gray-Weale, Angus, E-mail: gusgw@gusgw.net [School of Chemistry, The University of Melbourne, Victoria 3010 (Australia)

    2015-03-21

    The entropy of hydrophobic solvation has been explained as the result of ordered solvation structures, of hydrogen bonds, of the small size of the water molecule, of dispersion forces, and of solvent density fluctuations. We report a new approach to the calculation of the entropy of hydrophobic solvation, along with tests of and comparisons to several other methods. The methods are assessed in the light of the available thermodynamic and spectroscopic information on the effects of temperature on hydrophobic solvation. Five model hydrophobes in SPC/E water give benchmark solvation entropies via Widom’s test-particle insertion method, and other methods and models are tested against these particle-insertion results. Entropies associated with distributions of tetrahedral order, of electric field, and of solvent dipole orientations are examined. We find these contributions are small compared to the benchmark particle-insertion entropy. Competitive with or better than other theories in accuracy, but with no free parameters, is the new estimate of the entropy contributed by correlations between dipole moments. Dipole correlations account for most of the hydrophobic solvation entropy for all models studied and capture the distinctive temperature dependence seen in thermodynamic and spectroscopic experiments. Entropies based on pair and many-body correlations in number density approach the correct magnitudes but fail to describe temperature and size dependences, respectively. Hydrogen-bond definitions and free energies that best reproduce entropies from simulations are reported, but it is difficult to choose one hydrogen bond model that fits a variety of experiments. The use of information theory, scaled-particle theory, and related methods is discussed briefly. Our results provide a test of the Frank-Evans hypothesis that the negative solvation entropy is due to structured water near the solute, complement the spectroscopic detection of that solvation structure by

  1. How covalence breaks adsorption-energy scaling relations and solvation restores them

    DEFF Research Database (Denmark)

    Vallejo, Federico Calle; Krabbe, Alexander; García Lastra, Juan Maria

    2017-01-01

    It is known that breaking the scaling relations between the adsorption energies of *O, *OH, and *OOH is paramount in catalyzing more efficiently the reduction of O2 in fuel cells and its evolution in electrolyzers. Taking metalloporphyrins as a case study, we evaluate here the adsorption energies...

  2. Probing the role of interfacial waters in protein-DNA recognition using a hybrid implicit/explicit solvation model

    Science.gov (United States)

    Li, Shen; Bradley, Philip

    2013-01-01

    When proteins bind to their DNA target sites, ordered water molecules are often present at the protein-DNA interface bridging protein and DNA through hydrogen bonds. What is the role of these ordered interfacial waters? Are they important determinants of the specificity of DNA sequence recognition, or do they act in binding in a primarily non-specific manner, by improving packing of the interface, shielding unfavorable electrostatic interactions, and solvating unsatisfied polar groups that are inaccessible to bulk solvent? When modeling details of structure and binding preferences, can fully implicit solvent models be fruitfully applied to protein-DNA interfaces, or must the individualistic properties of these interfacial waters be accounted for? To address these questions, we have developed a hybrid implicit/explicit solvation model that specifically accounts for the locations and orientations of small numbers of DNA-bound water molecules while treating the majority of the solvent implicitly. Comparing the performance of this model to its fully implicit counterpart, we find that explicit treatment of interfacial waters results in a modest but significant improvement in protein sidechain placement and DNA sequence recovery. Base-by-base comparison of the performance of the two models highlights DNA sequence positions whose recognition may be dependent on interfacial water. Our study offers large-scale statistical evidence for the role of ordered water for protein DNA recognition, together with detailed examination of several well-characterized systems. In addition, our approach provides a template for modeling explicit water molecules at interfaces that should be extensible to other systems. PMID:23444044

  3. A molecular Debye-Hückel theory of solvation in polar fluids: An extension of the Born model

    Science.gov (United States)

    Xiao, Tiejun; Song, Xueyu

    2017-12-01

    A dielectric response theory of solvation beyond the conventional Born model for polar fluids is presented. The dielectric response of a polar fluid is described by a Born response mode and a linear combination of Debye-Hückel-like response modes that capture the nonlocal response of polar fluids. The Born mode is characterized by a bulk dielectric constant, while a Debye-Hückel mode is characterized by its corresponding Debye screening length. Both the bulk dielectric constant and the Debye screening lengths are determined from the bulk dielectric function of the polar fluid. The linear combination coefficients of the response modes are evaluated in a self-consistent way and can be used to evaluate the electrostatic contribution to the thermodynamic properties of a polar fluid. Our theory is applied to a dipolar hard sphere fluid as well as interaction site models of polar fluids such as water, where the electrostatic contribution to their thermodynamic properties can be obtained accurately.

  4. Computing the Absorption and Emission Spectra of 5-Methylcytidine in Different Solvents: A Test-Case for Different Solvation Models.

    Science.gov (United States)

    Martínez-Fernández, L; Pepino, A J; Segarra-Martí, J; Banyasz, A; Garavelli, M; Improta, R

    2016-09-13

    The optical spectra of 5-methylcytidine in three different solvents (tetrahydrofuran, acetonitrile, and water) is measured, showing that both the absorption and the emission maximum in water are significantly blue-shifted (0.08 eV). The absorption spectra are simulated based on CAM-B3LYP/TD-DFT calculations but including solvent effects with three different approaches: (i) a hybrid implicit/explicit full quantum mechanical approach, (ii) a mixed QM/MM static approach, and (iii) a QM/MM method exploiting the structures issuing from molecular dynamics classical simulations. Ab-initio Molecular dynamics simulations based on CAM-B3LYP functionals have also been performed. The adopted approaches all reproduce the main features of the experimental spectra, giving insights on the chemical-physical effects responsible for the solvent shifts in the spectra of 5-methylcytidine and providing the basis for discussing advantages and limitations of the adopted solvation models.

  5. Lieb-Liniger-like model of quantum solvation in CO-{sup 4}He{sub N} clusters

    Energy Technology Data Exchange (ETDEWEB)

    Farrelly, D. [Departamento de Matemáticas y Computación, Universidad de La Rioja, 26006 Logroño (Spain); Department of Chemistry and Biochemistry, Utah State University, Logan, Utah 84322-0300 (United States); Iñarrea, M.; Salas, J. P. [Área de Física Aplicada, Universidad de La Rioja, 26006 Logroño (Spain); Lanchares, V. [Department of Chemistry and Biochemistry, Utah State University, Logan, Utah 84322-0300 (United States)

    2016-05-28

    Small {sup 4}He clusters doped with various molecules allow for the study of “quantum solvation” as a function of cluster size. A peculiarity of quantum solvation is that, as the number of {sup 4}He atoms is increased from N = 1, the solvent appears to decouple from the molecule which, in turn, appears to undergo free rotation. This is generally taken to signify the onset of “microscopic superfluidity.” Currently, little is known about the quantum mechanics of the decoupling mechanism, mainly because the system is a quantum (N + 1)-body problem in three dimensions which makes computations difficult. Here, a one-dimensional model is studied in which the {sup 4}He atoms are confined to revolve on a ring and encircle a rotating CO molecule. The Lanczos algorithm is used to investigate the eigenvalue spectrum as the number of {sup 4}He atoms is varied. Substantial solvent decoupling is observed for as few as N = 5 {sup 4}He atoms. Examination of the Hamiltonian matrix, which has an almost block diagonal structure, reveals increasingly weak inter-block (solvent-molecule) coupling as the number of {sup 4}He atoms is increased. In the absence of a dopant molecule the system is similar to a Lieb-Liniger (LL) gas and we find a relatively rapid transition to the LL limit as N is increased. In essence, the molecule initially—for very small N—provides a central, if relatively weak, attraction to organize the cluster; as more {sup 4}He atoms are added, the repulsive interactions between the identical bosons start to dominate as the solvation ring (shell) becomes more crowded which causes the molecule to start to decouple. For low N, the molecule pins the atoms in place relative to itself; as N increases the atom-atom repulsion starts to dominate the Hamiltonian and the molecule decouples. We conclude that, while the notion of superfluidity is a useful and correct description of the decoupling process, a molecular viewpoint provides complementary insights into the

  6. Progresses in Ab Initio QM/MM Free Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pKa, Redox Reactions and Solvation Free Energies

    Energy Technology Data Exchange (ETDEWEB)

    Kamerlin, Shina C. L.; Haranczyk, Maciej; Warshel, Arieh

    2009-03-01

    Hybrid quantum mechanical / molecular mechanical (QM/MM) approaches have been used to provide a general scheme for chemical reactions in proteins. However, such approaches still present a major challenge to computational chemists, not only because of the need for very large computer time in order to evaluate the QM energy but also because of the need for propercomputational sampling. This review focuses on the sampling issue in QM/MM evaluations of electrostatic energies in proteins. We chose this example since electrostatic energies play a major role in controlling the function of proteins and are key to the structure-function correlation of biological molecules. Thus, the correct treatment of electrostatics is essential for the accurate simulation of biological systems. Although we will be presenting here different types of QM/MM calculations of electrostatic energies (and related properties), our focus will be on pKa calculations. This reflects the fact that pKa of ionizable groups in proteins provide one of the most direct benchmarks for the accuracy of electrostatic models of macromolecules. While pKa calculations by semimacroscopic models have given reasonable results in many cases, existing attempts to perform pKa calculations using QM/MM-FEP have led to large discrepancies between calculated and experimental values. In this work, we accelerate our QM/MM calculations using an updated mean charge distribution and a classical reference potential. We examine both a surface residue (Asp3) of the bovine pancreatic trypsin inhibitor, as well as a residue buried in a hydrophobic pocket (Lys102) of the T4-lysozyme mutant. We demonstrate that by using this approach, we are able to reproduce the relevant sidechain pKas with an accuracy of 3 kcal/mol. This is well within the 7 kcal/mol energy difference observed in studies of enzymatic catalysis, and is thus sufficient accuracy to determine the main contributions to the catalytic energies of enzymes. We also provide an

  7. Relative solvation free energies calculated using an ab initio QM/MM-based free energy perturbation method: dependence of results on simulation length.

    Science.gov (United States)

    Reddy, M Rami; Erion, Mark D

    2009-12-01

    Molecular dynamics (MD) simulations in conjunction with thermodynamic perturbation approach was used to calculate relative solvation free energies of five pairs of small molecules, namely; (1) methanol to ethane, (2) acetone to acetamide, (3) phenol to benzene, (4) 1,1,1 trichloroethane to ethane, and (5) phenylalanine to isoleucine. Two studies were performed to evaluate the dependence of the convergence of these calculations on MD simulation length and starting configuration. In the first study, each transformation started from the same well-equilibrated configuration and the simulation length was varied from 230 to 2,540 ps. The results indicated that for transformations involving small structural changes, a simulation length of 860 ps is sufficient to obtain satisfactory convergence. In contrast, transformations involving relatively large structural changes, such as phenylalanine to isoleucine, require a significantly longer simulation length (>2,540 ps) to obtain satisfactory convergence. In the second study, the transformation was completed starting from three different configurations and using in each case 860 ps of MD simulation. The results from this study suggest that performing one long simulation may be better than averaging results from three different simulations using a shorter simulation length and three different starting configurations.

  8. Explaining the Microtubule Energy Balance: Contributions Due to Dipole Moments, Charges, van der Waals and Solvation Energy

    Directory of Open Access Journals (Sweden)

    Ahmed Taha Ayoub

    2017-09-01

    Full Text Available Microtubules are the main components of mitotic spindles, and are the pillars of the cellular cytoskeleton. They perform most of their cellular functions by virtue of their unique dynamic instability processes which alternate between polymerization and depolymerization phases. This in turn is driven by a precise balance between attraction and repulsion forces between the constituents of microtubules (MTs—tubulin dimers. Therefore, it is critically important to know what contributions result in a balance of the interaction energy among tubulin dimers that make up microtubules and what interactions may tip this balance toward or away from a stable polymerized state of tubulin. In this paper, we calculate the dipole–dipole interaction energy between tubulin dimers in a microtubule as part of the various contributions to the energy balance. We also compare the remaining contributions to the interaction energies between tubulin dimers and establish a balance between stabilizing and destabilizing components, including the van der Waals, electrostatic, and solvent-accessible surface area energies. The energy balance shows that the GTP-capped tip of the seam at the plus end of microtubules is stabilized only by − 9 kcal/mol, which can be completely reversed by the hydrolysis of a single GTP molecule, which releases + 14 kcal/mol and destabilizes the seam by an excess of + 5 kcal/mol. This triggers the breakdown of microtubules and initiates a disassembly phase which is aptly called a catastrophe.

  9. Relating pressure tuned coupled column ensembles with the solvation parameter model for tunable selectivity in gas chromatography.

    Science.gov (United States)

    Sharif, Khan M; Kulsing, Chadin; Chin, Sung-Tong; Marriott, Philip J

    2016-07-15

    The differential pressure drop of carrier gas by tuning the junction point pressure of a coupled column gas chromatographic system leads to a unique selectivity of the overall separation, which can be tested using a mixture of compounds with a wide range of polarity. This study demonstrates a pressure tuning (PT) GC system employing a microfluidic Deans switch located at the mid-point of the two capillary columns. This PT system allowed variations of inlet-outlet pressure differences of the two columns in a range of 52-17psi for the upstream column and 31-11psi for the downstream column. Peak shifting (differential migration) of compounds due to PT difference are related to a first order regression equation in a Plackett-Burman factorial study. Increased first (upstream) column pressure drop makes the second column characteristics more significant in the coupled column retention behavior, and conversely increased second (downstream) column pressure drop makes the first column characteristics more apparent; such variation can result in component swapping between polar and non-polar compounds. The coupled column system selectivity was evaluated in terms of linear solvation energy relationship (LSER) parameters, and their relation with different pressure drop effects has been constructed by applying multivariate principle component analysis (PCA). It has been found that the coupled column PT system descriptors provide a result that shows a clear clustering of different pressure settings, somewhat intermediate between those of the two commercial columns. This is equivalent to that obtained from a conventional single-column GC analysis where the interaction energy contributed from the stationary phases can be significantly adjusted by choice of midpoint PT. This result provides a foundation for pressure differentiation for selectivity enhancement. Copyright © 2016 Elsevier B.V. All rights reserved.

  10. Solvation of o-hydroxybenzoic acid in pure and modified supercritical carbon dioxide, according to numerical modeling data

    Science.gov (United States)

    Antipova, M. L.; Gurina, D. L.; Odintsova, E. G.; Petrenko, V. E.

    2015-08-01

    The dissolution of an elementary fragment of crystal structure (an o-hydroxybenzoic acid ( o-HBA) dimer) in both pure and modified supercritical (SC) carbon dioxide by adding methanol (molar fraction, 0.035) at T = 318 K, ρ = 0.7 g/cm3 is simulated. Features of the solvation mechanism in each solvent are revealed. The solvation of o-HBA in pure SC CO2 is shown to occur via electron donor-acceptor interactions. o-HBA forms a solvate complex in modified SC CO2 through hydrogen bonds between the carboxyl group and methanol. The hydroxyl group of o-HBA participates in the formation of an intramolecular hydrogen bond, and not in interactions with the solvent. It is concluded that the o-HBA-methanol complex is a stable molecular structure, and its lifetime is one order of magnitude higher than those of other hydrogen bonds in fluids.

  11. Linear solvation energy relationships (LSER): 'rules of thumb' for Vi/100, π*, Βm, and αm estimation and use in aquatic toxicology

    Science.gov (United States)

    Hickey, James P.

    1996-01-01

    This chapter provides a listing of the increasing variety of organic moieties and heteroatom group for which Linear Solvation Energy Relationship (LSER) values are available, and the LSER variable estimation rules. The listings include values for typical nitrogen-, sulfur- and phosphorus-containing moieties, and general organosilicon and organotin groups. The contributions by an ion pair situation to the LSER values are also offered in Table 1, allowing estimation of parameters for salts and zwitterions. The guidelines permit quick estimation of values for the four primary LSER variables Vi/100, π*, Βm, and αm by summing the contribtuions from its components. The use of guidelines and Table 1 significantly simplifies computation of values for the LSER variables for most possible organic comppounds in the environment, including the larger compounds of environmental and biological interest.

  12. Re-examining the tetraphenyl-arsonium/tetraphenyl-borate (TATB) hypothesis for single-ion solvation free energies

    Science.gov (United States)

    Pollard, Travis P.; Beck, Thomas L.

    2018-06-01

    Attempts to establish an absolute single-ion hydration free energy scale have followed multiple strategies. Two central themes consist of (1) employing bulk pair thermodynamic data and an underlying interfacial-potential-free model to partition the hydration free energy into individual contributions [Marcus, Latimer, and tetraphenyl-arsonium/tetraphenyl-borate (TATB) methods] or (2) utilizing bulk thermodynamic and cluster data to estimate the free energy to insert a proton into water, including in principle an interfacial potential contribution [the cluster pair approximation (CPA)]. While the results for the hydration free energy of the proton agree remarkably well between the three approaches in the first category, the value differs from the CPA result by roughly +10 kcal/mol, implying a value for the effective electrochemical surface potential of water of -0.4 V. This paper provides a computational re-analysis of the TATB method for single-ion free energies using quasichemical theory. A previous study indicated a significant discrepancy between the free energies of hydration for the TA cation and the TB anion. We show that the main contribution to this large computed difference is an electrostatic artifact arising from modeling interactions in periodic boundaries. No attempt is made here to develop more accurate models for the local ion/solvent interactions that may lead to further small free energy differences between the TA and TB ions, but the results clarify the primary importance of interfacial potential effects for analysis of the various free energy scales. Results are also presented, related to the TATB assumption in the organic solvents dimethyl sulfoxide and 1,2-dichloroethane.

  13. Efficient Strategy for the Calculation of Solvation Free Energies in Water and Chloroform at the Quantum Mechanical/Molecular Mechanical Level.

    Science.gov (United States)

    Wang, Meiting; Li, Pengfei; Jia, Xiangyu; Liu, Wei; Shao, Yihan; Hu, Wenxin; Zheng, Jun; Brooks, Bernard R; Mei, Ye

    2017-10-23

    The partitioning of solute molecules between immiscible solvents with significantly different polarities is of great importance. The polarization between the solute and solvent molecules plays an essential role in determining the solubility of the solute, which makes computational studies utilizing molecular mechanics (MM) rather difficult. In contrast, quantum mechanics (QM) can provide more reliable predictions. In this work, the partition coefficients of the side chain analogs of some amino acids between water and chloroform were computed. The QM solvation free energies were calculated indirectly via a series of MM states using the multistate Bennett acceptance ratio (MBAR) and the MM-to-QM corrections were applied at the two endpoints using thermodynamic perturbation (TP). Previously, it has been shown (Jia et al. J. Chem. Theory Comput. 2016, 12, 499-511) that this method provides the minimal variance in the results without running QM simulations. However, if there is insufficient overlap in phase space between the MM and QM Hamiltonians, this method fails. In this work, we propose, for the first time, a quantity termed the reweighting entropy that serves as a metric for the reliability of the TP calculations. If the reweighting entropy is below a certain threshold (0.65 for the solvation free energy calculations in this work), this MM-to-QM correction should be avoided and two alternative methods can be employed by either introducing a semiempirical state or conducting nonequilibrium simulations. However, the results show that the QM methods are not guaranteed to yield better results than the MM methods. Further improvement of the QM methods are imperative, especially the treatment of the van der Waals and the electrostatic interactions between the QM region and the MM region in the first shell. We also propose a scheme for the calculation of the van der Waals parameters for the solute molecules in nonaqueous solvent, which improves the quality of the

  14. Solvation pressure as real pressure: I. Ethanol and starch under negative pressure

    CERN Document Server

    Uden, N W A V; Faux, D A; Tanczos, A C; Howlin, B; Dunstan, D J

    2003-01-01

    The reality of the solvation pressure generated by the cohesive energy density of liquids is demonstrated by three methods. Firstly, the Raman spectrum of ethanol as a function of cohesive energy density (solvation pressure) in ethanol-water and ethanol-chloroform mixtures is compared with the Raman spectrum of pure ethanol under external hydrostatic pressure and the solvation pressure and hydrostatic pressure are found to be equivalent for some transitions. Secondly, the bond lengths of ethanol are calculated by molecular dynamics modelling for liquid ethanol under pressure and for ethanol vapour. The difference in bond lengths between vapour and liquid are found to be equivalent to the solvation pressure for the C-H sub 3 , C-H sub 2 and O-H bond lengths, with discrepancies for the C-C and C-O bond lengths. Thirdly, the pressure-induced gelation of potato starch is measured in pure water and in mixtures of water and ethanol. The phase transition pressure varies in accordance with the change in solvation pre...

  15. Electrosorption in lithium-sulfur batteries: modeling of solvation and adsorption at nanostructured cathodes

    OpenAIRE

    Lück, Jessica; Danner, Timo; Latz, Arnulf

    2016-01-01

    Since the energy density of lithium-ion batteries is reaching its ceiling so that improvements are just of minor nature, researchers have moved their focus to systems beyond lithium-ion. One of the most promising candidates besides the lithium-air technology for future energy storage both for automotive and stationary applications are lithium-sulfur batteries. The use of sulfur as an active material offers many benefits compared to lithium-ion systems. First of all sulfur is expec...

  16. Surface Protonation at the Rutile (110) Interface: Explicit Incorporation of Solvation Structure within the Refined MUSIC Model Framework

    Energy Technology Data Exchange (ETDEWEB)

    Machesky, Michael L. [Illinois State Water Survey, Champaign, IL; Predota, M. [University of South Bohemia, Czech Republic; Wesolowski, David J [ORNL

    2008-01-01

    The detailed solvation structure at the (110) surface of rutile ({alpha}-TiO{sub 2}) in contact with bulk liquid water has been obtained primarily from experimentally verified classical molecular dynamics (CMD) simulations of the ab initio-optimized surface in contact with SPC/E water. The results are used to explicitly quantify H-bonding interactions, which are then used within the refined MUSIC model framework to predict surface oxygen protonation constants. Quantum mechanical molecular dynamics (QMD) simulations in the presence of freely dissociable water molecules produced H-bond distributions around deprotonated surface oxygens very similar to those obtained by CMD with nondissociable SPC/E water, thereby confirming that the less computationally intensive CMD simulations provide accurate H-bond information. Utilizing this H-bond information within the refined MUSIC model, along with manually adjusted Ti-O surface bond lengths that are nonetheless within 0.05 {angstrom} of those obtained from static density functional theory (DFT) calculations and measured in X-ray reflectivity experiments (as well as bulk crystal values), give surface protonation constants that result in a calculated zero net proton charge pH value (pHznpc) at 25 C that agrees quantitatively with the experimentally determined value (5.4 {+-} 0.2) for a specific rutile powder dominated by the (110) crystal face. Moreover, the predicted pH{sub znpc} values agree to within 0.1 pH unit with those measured at all temperatures between 10 and 250 C. A slightly smaller manual adjustment of the DFT-derived Ti-O surface bond lengths was sufficient to bring the predicted pH{sub znpc} value of the rutile (110) surface at 25 C into quantitative agreement with the experimental value (4.8 {+-} 0.3) obtained from a polished and annealed rutile (110) single crystal surface in contact with dilute sodium nitrate solutions using second harmonic generation (SHG) intensity measurements as a function of ionic

  17. Surface Protonation at the Rutile (110) Interface: Explicit Incorporation of Solvation Structure within the Refined MUSIC Model Framework

    International Nuclear Information System (INIS)

    Machesky, Michael L.; Predota, M.; Wesolowski, David J.

    2008-01-01

    The detailed solvation structure at the (110) surface of rutile (α-TiO 2 ) in contact with bulk liquid water has been obtained primarily from experimentally verified classical molecular dynamics (CMD) simulations of the ab initio-optimized surface in contact with SPC/E water. The results are used to explicitly quantify H-bonding interactions, which are then used within the refined MUSIC model framework to predict surface oxygen protonation constants. Quantum mechanical molecular dynamics (QMD) simulations in the presence of freely dissociable water molecules produced H-bond distributions around deprotonated surface oxygens very similar to those obtained by CMD with nondissociable SPC/E water, thereby confirming that the less computationally intensive CMD simulations provide accurate H-bond information. Utilizing this H-bond information within the refined MUSIC model, along with manually adjusted Ti-O surface bond lengths that are nonetheless within 0.05 (angstrom) of those obtained from static density functional theory (DFT) calculations and measured in X-ray reflectivity experiments (as well as bulk crystal values), give surface protonation constants that result in a calculated zero net proton charge pH value (pHznpc) at 25 C that agrees quantitatively with the experimentally determined value (5.4 ± 0.2) for a specific rutile powder dominated by the (110) crystal face. Moreover, the predicted pH znpc values agree to within 0.1 pH unit with those measured at all temperatures between 10 and 250 C. A slightly smaller manual adjustment of the DFT-derived Ti-O surface bond lengths was sufficient to bring the predicted pH znpc value of the rutile (110) surface at 25 C into quantitative agreement with the experimental value (4.8 ± 0.3) obtained from a polished and annealed rutile (110) single crystal surface in contact with dilute sodium nitrate solutions using second harmonic generation (SHG) intensity measurements as a function of ionic strength. Additionally, the H

  18. Modelling the Preferential Solvation of Ferulic Acid in {2-Propanol (1 + Water (2} Mixtures at 298.15 K

    Directory of Open Access Journals (Sweden)

    Abolghasem Jouyban 1,2, Fleming Martínez 3 *

    2017-12-01

    Full Text Available Background: Recently Haq et al. reported the equilibrium solubility in {2-propanol (1 + water (2} mixtures at several temperatures with some numerical correlation analysis. Nevertheless, no attempt was made to evaluate the preferential solvation of this compound by the solvents. Methods: Preferential solvation of ferulic acid in the saturated mixtures at 298.15 K was analyzed based on the inverse Kirkwood-Buff integrals as described in the literature. Results: Ferulic acid is preferentially solvated by water in water-rich mixtures (0.00 < x1 < 0.19 but preferentially solvated by 2-propanol in mixtures with composition 0.19 < x1 < 1.00. Conclusion: These results could be interpreted as a consequence of hydrophobic hydration around the non-polar groups of the solute in the former case (0.00 < x1 < 0.19. Moreover, in the last case (0.19 < x1 < 1.00, the observed trend could be a consequence of the acid behavior of ferulic acid in front to 2-propanol molecules because this cosolvent is more basic than water as described by the respective solvatochromic parameters.

  19. Energy modelling software

    CSIR Research Space (South Africa)

    Osburn, L

    2010-01-01

    Full Text Available The construction industry has turned to energy modelling in order to assist them in reducing the amount of energy consumed by buildings. However, while the energy loads of buildings can be accurately modelled, energy models often under...

  20. Drying process optimization for an API solvate using heat transfer model of an agitated filter dryer.

    Science.gov (United States)

    Nere, Nandkishor K; Allen, Kimberley C; Marek, James C; Bordawekar, Shailendra V

    2012-10-01

    Drying an early stage active pharmaceutical ingredient candidate required excessively long cycle times in a pilot plant agitated filter dryer. The key to faster drying is to ensure sufficient heat transfer and minimize mass transfer limitations. Designing the right mixing protocol is of utmost importance to achieve efficient heat transfer. To this order, a composite model was developed for the removal of bound solvent that incorporates models for heat transfer and desolvation kinetics. The proposed heat transfer model differs from previously reported models in two respects: it accounts for the effects of a gas gap between the vessel wall and solids on the overall heat transfer coefficient, and headspace pressure on the mean free path length of the inert gas and thereby on the heat transfer between the vessel wall and the first layer of solids. A computational methodology was developed incorporating the effects of mixing and headspace pressure to simulate the drying profile using a modified model framework within the Dynochem software. A dryer operational protocol was designed based on the desolvation kinetics, thermal stability studies of wet and dry cake, and the understanding gained through model simulations, resulting in a multifold reduction in drying time. Copyright © 2012 Wiley-Liss, Inc.

  1. Solvation in supercritical water

    International Nuclear Information System (INIS)

    Cochran, H.D.; Cummings, P.T.; Karaborni, S.

    1991-01-01

    The aim of this work is to determine the solvation structure in supercritical water composed with that in ambient water and in simple supercritical solvents. Molecular dynamics studies have been undertaken of systems that model ionic sodium and chloride, atomic argon, and molecular methanol in supercritical aqueous solutions using the simple point charge model of Berendsen for water. Because of the strong interactions between water and ions, ionic solutes are strongly attractive in supercritical water, forming large clusters of water molecules around each ion. Methanol is found to be a weakly-attractive solute in supercritical water. The cluster of excess water molecules surrounding a dissolved ion or polar molecule in supercritical aqueous solutions is comparable to the solvent clusters surrounding attractive solutes in simple supercritical fluids. Likewise, the deficit of water molecules surrounding a dissolved argon atom in supercritical aqueous solutions is comparable to that surrounding repulsive solutes in simple supercritical fluids. The number of hydrogen bonds per water molecule in supercritical water was found to be about one third the number in ambient water. The number of hydrogen bonds per water molecule surrounding a central particle in supercritical water was only mildly affected by the identify of the central particle--atom, molecule, or ion. These results should be helpful in developing a qualitative understanding of important processes that occur in supercritical water. 29 refs., 6 figs

  2. Acidity in DMSO from the embedded cluster integral equation quantum solvation model.

    Science.gov (United States)

    Heil, Jochen; Tomazic, Daniel; Egbers, Simon; Kast, Stefan M

    2014-04-01

    The embedded cluster reference interaction site model (EC-RISM) is applied to the prediction of acidity constants of organic molecules in dimethyl sulfoxide (DMSO) solution. EC-RISM is based on a self-consistent treatment of the solute's electronic structure and the solvent's structure by coupling quantum-chemical calculations with three-dimensional (3D) RISM integral equation theory. We compare available DMSO force fields with reference calculations obtained using the polarizable continuum model (PCM). The results are evaluated statistically using two different approaches to eliminating the proton contribution: a linear regression model and an analysis of pK(a) shifts for compound pairs. Suitable levels of theory for the integral equation methodology are benchmarked. The results are further analyzed and illustrated by visualizing solvent site distribution functions and comparing them with an aqueous environment.

  3. Directly relating gas-phase cluster measurements to solution-phase hydrolysis, the absolute standard hydrogen electrode potential, and the absolute proton solvation energy.

    Science.gov (United States)

    Donald, William A; Leib, Ryan D; O'Brien, Jeremy T; Williams, Evan R

    2009-06-08

    Solution-phase, half-cell potentials are measured relative to other half-cell potentials, resulting in a thermochemical ladder that is anchored to the standard hydrogen electrode (SHE), which is assigned an arbitrary value of 0 V. A new method for measuring the absolute SHE potential is demonstrated in which gaseous nanodrops containing divalent alkaline-earth or transition-metal ions are reduced by thermally generated electrons. Energies for the reactions 1) M(H(2)O)(24)(2+)(g) + e(-)(g)-->M(H(2)O)(24)(+)(g) and 2) M(H(2)O)(24)(2+)(g) + e(-)(g)-->MOH(H(2)O)(23)(+)(g) + H(g) and the hydrogen atom affinities of MOH(H(2)O)(23)(+)(g) are obtained from the number of water molecules lost through each pathway. From these measurements on clusters containing nine different metal ions and known thermochemical values that include solution hydrolysis energies, an average absolute SHE potential of +4.29 V vs. e(-)(g) (standard deviation of 0.02 V) and a real proton solvation free energy of -265 kcal mol(-1) are obtained. With this method, the absolute SHE potential can be obtained from a one-electron reduction of nanodrops containing divalent ions that are not observed to undergo one-electron reduction in aqueous solution.

  4. Biomolecular electrostatics and solvation: a computational perspective.

    Science.gov (United States)

    Ren, Pengyu; Chun, Jaehun; Thomas, Dennis G; Schnieders, Michael J; Marucho, Marcelo; Zhang, Jiajing; Baker, Nathan A

    2012-11-01

    An understanding of molecular interactions is essential for insight into biological systems at the molecular scale. Among the various components of molecular interactions, electrostatics are of special importance because of their long-range nature and their influence on polar or charged molecules, including water, aqueous ions, proteins, nucleic acids, carbohydrates, and membrane lipids. In particular, robust models of electrostatic interactions are essential for understanding the solvation properties of biomolecules and the effects of solvation upon biomolecular folding, binding, enzyme catalysis, and dynamics. Electrostatics, therefore, are of central importance to understanding biomolecular structure and modeling interactions within and among biological molecules. This review discusses the solvation of biomolecules with a computational biophysics view toward describing the phenomenon. While our main focus lies on the computational aspect of the models, we provide an overview of the basic elements of biomolecular solvation (e.g. solvent structure, polarization, ion binding, and non-polar behavior) in order to provide a background to understand the different types of solvation models.

  5. Aqueous Solvation of Polyalanine α-Helices with Specific Water Molecules and with the CPCM and SM5.2 Aqueous Continuum Models using Density Functional Theory

    OpenAIRE

    Marianski, Mateusz; Dannenberg, J. J.

    2012-01-01

    We present density functional theory (DFT) calculations at the X3LYP/D95(d,p) level on the solvation of polyalanine α-helices in water. The study includes the effects of discrete water molecules and the CPCM and AMSOL SM5.2 solvent continuum model both separately and in combination. We find that individual water molecules cooperatively hydrogen-bond to both the C- and N-termini of the helix, which results in increases in the dipole moment of the helix/water complex to more than the vector sum...

  6. Solvation quantities from a COSMO-RS equation of state

    International Nuclear Information System (INIS)

    Panayiotou, C.; Tsivintzelis, I.; Aslanidou, D.; Hatzimanikatis, V.

    2015-01-01

    Highlights: • Extension of the successful COSMO-RS model to an equation-of-state model. • Two scaling constants, obtained from atom-specific contributions. • Overall estimation of the solvation quantities and contributions. - Abstract: This work focuses on the extension of the successful COSMO-RS model of mixtures into an equation-of-state model of fluids and its application for the estimation of solvation/hydration quantities of a variety of chemical substances. These quantities include free-energies, enthalpies and entropies of hydration as well as the separate contributions to each of them. Emphasis is given on the estimation of contributions from the conformational changes of solutes upon solvation and the associated restructuring of solvent in its immediate neighborhood. COSMO-RS is a quantum-mechanics based group/segment contribution model in which the Quasi-Chemical (QC) approach is used for the description of the non-random distribution of interacting segments in the system. Thus, the equation-of-state development is done through such a QC framework. The new model will not need any adjustable parameters for the strong specific interactions, such as hydrogen bonds, since they will be provided by the quantum-mechanics based cosmo-files – a key feature of COSMO-RS model. It will need, however, one volumetric and one energy parameter per fluid, which are scaling constants or molecular descriptors of the fluid and are obtained from rather easily available data such as densities, boiling points, vapor pressures, heats of vaporization or second virial coefficients. The performance and the potential of the new equation-of-state model to become a fully predictive model are critically discussed

  7. Conditional solvation thermodynamics of isoleucine in model peptides and the limitations of the group-transfer model.

    Science.gov (United States)

    Tomar, Dheeraj S; Weber, Valéry; Pettitt, B Montgomery; Asthagiri, D

    2014-04-17

    The hydration thermodynamics of the amino acid X relative to the reference G (glycine) or the hydration thermodynamics of a small-molecule analog of the side chain of X is often used to model the contribution of X to protein stability and solution thermodynamics. We consider the reasons for successes and limitations of this approach by calculating and comparing the conditional excess free energy, enthalpy, and entropy of hydration of the isoleucine side chain in zwitterionic isoleucine, in extended penta-peptides, and in helical deca-peptides. Butane in gauche conformation serves as a small-molecule analog for the isoleucine side chain. Parsing the hydrophobic and hydrophilic contributions to hydration for the side chain shows that both of these aspects of hydration are context-sensitive. Furthermore, analyzing the solute-solvent interaction contribution to the conditional excess enthalpy of the side chain shows that what is nominally considered a property of the side chain includes entirely nonobvious contributions of the background. The context-sensitivity of hydrophobic and hydrophilic hydration and the conflation of background contributions with energetics attributed to the side chain limit the ability of a single scaling factor, such as the fractional solvent exposure of the group in the protein, to map the component energetic contributions of the model-compound data to their value in the protein. But ignoring the origin of cancellations in the underlying components the group-transfer model may appear to provide a reasonable estimate of the free energy for a given error tolerance.

  8. Characterization of volatile organic compound adsorption on multiwall carbon nanotubes under different levels of relative humidity using linear solvation energy relationship

    International Nuclear Information System (INIS)

    Li, Mei-syue; Wu, Siang Chen; Shih, Yang-hsin

    2016-01-01

    Highlights: • LSER equations successfully predicted VOC sorption on MCNT at different humidity. • The five parameters in LSER could be narrowed down to three ones. • Main interaction is dispersion and partly dipolarity as well as hydrogen-bonds. • With increasing RH, it changes to cavity formation and hydrogen-bond basicity. • This approach can facilitate the VOC control design and the fate prediction. - Abstract: Multiwall carbon nanotubes (MWCNTs) have been used as an adsorbent for evaluating the gas/solid partitioning of selected volatile organic compounds (VOCs). In this study, 15 VOCs were probed to determine their gas/solid partitioning coefficient (Log K d ) using inverse gas chromatography at different relative humidity (RH) levels. Interactions between MWCNTs and VOCs were analyzed by regressing the observed Log K d with the linear solvation energy relationship (LSER). The results demonstrate that the MWCNT carbonyl and carboxyl groups provide high adsorption capacity for the VOCs (Log K d 3.72–5.24 g/kg/g/L) because of the π-/n-electron pair interactions and hydrogen-bond acidity. The increasing RH gradually decreased the Log K d and shifted the interactions to dipolarity/polarizability, hydrogen-bond basicity, and cavity formation. The derived LSER equations provided adequate fits of Log K d , which is useful for VOC-removal processes and fate prediction of VOC contaminants by MWCNT adsorption in the environment.

  9. Characterization of volatile organic compound adsorption on multiwall carbon nanotubes under different levels of relative humidity using linear solvation energy relationship

    Energy Technology Data Exchange (ETDEWEB)

    Li, Mei-syue; Wu, Siang Chen; Shih, Yang-hsin, E-mail: yhs@ntu.edu.tw

    2016-09-05

    Highlights: • LSER equations successfully predicted VOC sorption on MCNT at different humidity. • The five parameters in LSER could be narrowed down to three ones. • Main interaction is dispersion and partly dipolarity as well as hydrogen-bonds. • With increasing RH, it changes to cavity formation and hydrogen-bond basicity. • This approach can facilitate the VOC control design and the fate prediction. - Abstract: Multiwall carbon nanotubes (MWCNTs) have been used as an adsorbent for evaluating the gas/solid partitioning of selected volatile organic compounds (VOCs). In this study, 15 VOCs were probed to determine their gas/solid partitioning coefficient (Log K{sub d}) using inverse gas chromatography at different relative humidity (RH) levels. Interactions between MWCNTs and VOCs were analyzed by regressing the observed Log K{sub d} with the linear solvation energy relationship (LSER). The results demonstrate that the MWCNT carbonyl and carboxyl groups provide high adsorption capacity for the VOCs (Log K{sub d} 3.72–5.24 g/kg/g/L) because of the π-/n-electron pair interactions and hydrogen-bond acidity. The increasing RH gradually decreased the Log K{sub d} and shifted the interactions to dipolarity/polarizability, hydrogen-bond basicity, and cavity formation. The derived LSER equations provided adequate fits of Log K{sub d}, which is useful for VOC-removal processes and fate prediction of VOC contaminants by MWCNT adsorption in the environment.

  10. Quantitative structure-retention relationship studies using immobilized artificial membrane chromatography I: amended linear solvation energy relationships with the introduction of a molecular electronic factor.

    Science.gov (United States)

    Li, Jie; Sun, Jin; Cui, Shengmiao; He, Zhonggui

    2006-11-03

    Linear solvation energy relationships (LSERs) amended by the introduction of a molecular electronic factor were employed to establish quantitative structure-retention relationships using immobilized artificial membrane (IAM) chromatography, in particular ionizable solutes. The chromatographic indices, log k(IAM), were determined by HPLC on an IAM.PC.DD2 column for 53 structurally diverse compounds, including neutral, acidic and basic compounds. Unlike neutral compounds, the IAM chromatographic retention of ionizable compounds was affected by their molecular charge state. When the mean net charge per molecule (delta) was introduced into the amended LSER as the sixth variable, the LSER regression coefficient was significantly improved for the test set including ionizable solutes. The delta coefficients of acidic and basic compounds were quite different indicating that the molecular electronic factor had a markedly different impact on the retention of acidic and basic compounds on IAM column. Ionization of acidic compounds containing a carboxylic group tended to impair their retention on IAM, while the ionization of basic compounds did not have such a marked effect. In addition, the extra-interaction with the polar head of phospholipids might cause a certain change in the retention of basic compounds. A comparison of calculated and experimental retention indices suggested that the semi-empirical LSER amended by the addition of a molecular electronic factor was able to reproduce adequately the experimental retention factors of the structurally diverse solutes investigated.

  11. Solvation of hydrocarbons in aqueous-organic mixtures

    International Nuclear Information System (INIS)

    Sedov, I.A.; Magsumov, T.I.; Solomonov, B.N.

    2016-01-01

    Highlights: • Thermodynamic functions of solvation in mixtures of water with acetone and acetonitrile are measured at T = 298.15 K. • Solvation of n-octane and toluene in aqueous-organic mixtures is studied. • When increasing water content, Gibbs free energies grow up steadily, while enthalpies have a maximum. • Hydrocarbons are preferentially solvated with organic cosolvent even in mixtures with rather high water content. • Acetonitrile suppresses the hydrophobic effect less than acetone. - Abstract: We study the solvation of two hydrocarbons, n-octane and toluene, in binary mixtures of water with organic cosolvents. Two polar aprotic cosolvents that are miscible with water in any proportions, acetonitrile and acetone, were considered. We determine the magnitudes of thermodynamic functions of dissolution and solvation at T = 298.15 K in the mixtures with various compositions. Solution calorimetry was used to measure the enthalpies of solution, and GC headspace analysis was applied to obtain limiting activity coefficients of solutes in the studied systems. For the first time, the enthalpies of solution of alkane in the mixtures with high water content were measured directly. We observed well-pronounced maxima of the dependencies of enthalpies of solvation from the composition of solvent and no maxima for the Gibbs free energies of solvation. Two factors are concluded to be important to explain the observed tendencies: high energy cost of reorganization of binary solvent upon insertion of solute molecules and preferential surrounding of hydrocarbons with the molecules of organic cosolvent. Enthalpy-entropy compensation leads to a steady growth of the Gibbs free energies with increasing water content. On the other hand, consideration of the plots of the Gibbs free energy against enthalpy of solvation clearly shows that the solvation properties are changed dramatically after addition of a rather small amount of organic cosolvents. It is shown that they

  12. Revealing the Solvation Structure and Dynamics of Carbonate Electrolytes in Lithium-Ion Batteries by Two-Dimensional Infrared Spectrum Modeling.

    Science.gov (United States)

    Liang, Chungwen; Kwak, Kyungwon; Cho, Minhaeng

    2017-12-07

    Carbonate electrolytes in lithium-ion batteries play a crucial role in conducting lithium ions between two electrodes. Mixed solvent electrolytes consisting of linear and cyclic carbonates are commonly used in commercial lithium-ion batteries. To understand how the linear and cyclic carbonates introduce different solvation structures and dynamics, we performed molecular dynamics simulations of two representative electrolyte systems containing either linear or cyclic carbonate solvents. We then modeled their two-dimensional infrared (2DIR) spectra of the carbonyl stretching mode of these carbonate molecules. We found that the chemical exchange process involving formation and dissociation of lithium-ion/carbonate complexes is responsible for the growth of 2DIR cross peaks with increasing waiting time. In addition, we also found that cyclic carbonates introduce faster dynamics of dissociation and formation of lithium-ion/carbonate complexes than linear carbonates. These findings provide new insights into understanding the lithium-ion mobility and its interplay with solvation structure and ultrafast dynamics in carbonate electrolytes used in lithium-ion batteries.

  13. Ultrafast transient-absorption of the solvated electron in water

    International Nuclear Information System (INIS)

    Kimura, Y.; Alfano, J.C.; Walhout, P.K.; Barbara, P.F.

    1994-01-01

    Ultrafast near infrared (NIR)-pump/variable wavelength probe transient-absorption spectroscopy has been performed on the aqueous solvated electron. The photodynamics of the solvated electron excited to its p-state are qualitatively similar to previous measurements of the dynamics of photoinjected electrons at high energy. This result confirms the previous interpretation of photoinjected electron dynamics as having a rate-limiting bottleneck at low energies presumably involving the p-state

  14. [Experimental and computation studies of polar solvation

    International Nuclear Information System (INIS)

    1990-01-01

    This report from the Pennsylvania State University contains seven sections: (1) radiative rate effects in solvatlvatochromic probes; (2) intramolecular charge transfer reactions; (3) Solvation dynamics in low temperature alcohols; (4) Ionic solvation dynamics; (5) solvation and proton-transfer dynamics in 7-azaindole; (6) computer simulations of solvation dynamics; (7) solvation in supercritical fluids. 20 refs., 11 figs

  15. Solvated protein-DNA docking using HADDOCK

    NARCIS (Netherlands)

    van Dijk, Marc; Visscher, Koen M; Bonvin, Alexandre M.J.J; Kastritis, Panagiotis L.

    2013-01-01

    Interfacial water molecules play an important role in many aspects of protein-DNA specificity and recognition. Yet they have been mostly neglected in the computational modeling of these complexes. We present here a solvated docking protocol that allows explicit inclusion of water molecules in the

  16. Solvated protein-DNA docking using HADDOCK

    Energy Technology Data Exchange (ETDEWEB)

    Dijk, Marc van; Visscher, Koen M.; Kastritis, Panagiotis L.; Bonvin, Alexandre M. J. J., E-mail: a.m.j.j.bonvin@uu.nl [Utrecht University, Bijvoet Center for Biomolecular Research, Faculty of Science-Chemistry (Netherlands)

    2013-05-15

    Interfacial water molecules play an important role in many aspects of protein-DNA specificity and recognition. Yet they have been mostly neglected in the computational modeling of these complexes. We present here a solvated docking protocol that allows explicit inclusion of water molecules in the docking of protein-DNA complexes and demonstrate its feasibility on a benchmark of 30 high-resolution protein-DNA complexes containing crystallographically-determined water molecules at their interfaces. Our protocol is capable of reproducing the solvation pattern at the interface and recovers hydrogen-bonded water-mediated contacts in many of the benchmark cases. Solvated docking leads to an overall improvement in the quality of the generated protein-DNA models for cases with limited conformational change of the partners upon complex formation. The applicability of this approach is demonstrated on real cases by docking a representative set of 6 complexes using unbound protein coordinates, model-built DNA and knowledge-based restraints. As HADDOCK supports the inclusion of a variety of NMR restraints, solvated docking is also applicable for NMR-based structure calculations of protein-DNA complexes.

  17. Solvated protein–DNA docking using HADDOCK

    International Nuclear Information System (INIS)

    Dijk, Marc van; Visscher, Koen M.; Kastritis, Panagiotis L.; Bonvin, Alexandre M. J. J.

    2013-01-01

    Interfacial water molecules play an important role in many aspects of protein–DNA specificity and recognition. Yet they have been mostly neglected in the computational modeling of these complexes. We present here a solvated docking protocol that allows explicit inclusion of water molecules in the docking of protein–DNA complexes and demonstrate its feasibility on a benchmark of 30 high-resolution protein–DNA complexes containing crystallographically-determined water molecules at their interfaces. Our protocol is capable of reproducing the solvation pattern at the interface and recovers hydrogen-bonded water-mediated contacts in many of the benchmark cases. Solvated docking leads to an overall improvement in the quality of the generated protein–DNA models for cases with limited conformational change of the partners upon complex formation. The applicability of this approach is demonstrated on real cases by docking a representative set of 6 complexes using unbound protein coordinates, model-built DNA and knowledge-based restraints. As HADDOCK supports the inclusion of a variety of NMR restraints, solvated docking is also applicable for NMR-based structure calculations of protein–DNA complexes.

  18. Correlation between the thermodynamic stability of DNA duplexes and the interaction and solvation energies of DNA building blocks

    Czech Academy of Sciences Publication Activity Database

    Řezáč, Jan; Hobza, Pavel

    2008-01-01

    Roč. 73, č. 2 (2008), s. 161-174 ISSN 0010-0765 R&D Projects: GA MŠk LC512; GA ČR GA203/05/0009; GA ČR(CZ) GD203/05/H001 Institutional research plan: CEZ:AV0Z40550506 Keywords : DNA duplex * interaction energy * stability Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 0.784, year: 2008

  19. Interfacial solvation thermodynamics

    International Nuclear Information System (INIS)

    Ben-Amotz, Dor

    2016-01-01

    Previous studies have reached conflicting conclusions regarding the interplay of cavity formation, polarizability, desolvation, and surface capillary waves in driving the interfacial adsorptions of ions and molecules at air–water interfaces. Here we revisit these questions by combining exact potential distribution results with linear response theory and other physically motivated approximations. The results highlight both exact and approximate compensation relations pertaining to direct (solute–solvent) and indirect (solvent–solvent) contributions to adsorption thermodynamics, of relevance to solvation at air–water interfaces, as well as a broader class of processes linked to the mean force potential between ions, molecules, nanoparticles, proteins, and biological assemblies. (paper)

  20. Proton solvation and proton transfer in chemical and electrochemical processes

    International Nuclear Information System (INIS)

    Lengyel, S.; Conway, B.E.

    1983-01-01

    This chapter examines the proton solvation and characterization of the H 3 O + ion, proton transfer in chemical ionization processes in solution, continuous proton transfer in conductance processes, and proton transfer in electrode processes. Topics considered include the condition of the proton in solution, the molecular structure of the H 3 O + ion, thermodynamics of proton solvation, overall hydration energy of the proton, hydration of H 3 O + , deuteron solvation, partial molal entropy and volume and the entropy of proton hydration, proton solvation in alcoholic solutions, analogies to electrons in semiconductors, continuous proton transfer in conductance, definition and phenomenology of the unusual mobility of the proton in solution, solvent structure changes in relation to anomalous proton mobility, the kinetics of the proton-transfer event, theories of abnormal proton conductance, and the general theory of the contribution of transfer reactions to overall transport processes

  1. The ESRI Energy Model

    OpenAIRE

    Di Cosmo, Valeri; Hyland, Marie

    2012-01-01

    PUBLISHED In Ireland, the energy sector has undergone significant change in the last forty years. In this period, there has been a significant increase in the demand for energy. This increase has been driven by economic and demographic factors. Although the current deep recession has quelled the upward trend in the demand for energy, a future economic recovery will bring these issues back into focus. This paper documents a model of the Irish energy sector which relates energy demand to re...

  2. Brazilian energy model

    Science.gov (United States)

    1981-05-01

    A summary of the energy situation in Brazil is presented. Energy consumption rates, reserves of primary energy, and the basic needs and strategies for meeting energy self sufficiency are discussed. Conserving energy, increasing petroleum production, and utilizing other domestic energy products and petroleum by-products are discussed. Specific programs are described for the development and use of alcohol fuels, wood and charcoal, coal, schist, solar and geothermal energy, power from the sea, fresh biomass, special batteries, hydrogen, vegetable oil, and electric energy from water power, nuclear, and coal. Details of the energy model for 1985 are given. Attention is also given to the energy demands and the structure of global energy from 1975 to 1985.

  3. Avoiding fractional electrons in subsystem DFT based ab-initio molecular dynamics yields accurate models for liquid water and solvated OH radical.

    Science.gov (United States)

    Genova, Alessandro; Ceresoli, Davide; Pavanello, Michele

    2016-06-21

    In this work we achieve three milestones: (1) we present a subsystem DFT method capable of running ab-initio molecular dynamics simulations accurately and efficiently. (2) In order to rid the simulations of inter-molecular self-interaction error, we exploit the ability of semilocal frozen density embedding formulation of subsystem DFT to represent the total electron density as a sum of localized subsystem electron densities that are constrained to integrate to a preset, constant number of electrons; the success of the method relies on the fact that employed semilocal nonadditive kinetic energy functionals effectively cancel out errors in semilocal exchange-correlation potentials that are linked to static correlation effects and self-interaction. (3) We demonstrate this concept by simulating liquid water and solvated OH(•) radical. While the bulk of our simulations have been performed on a periodic box containing 64 independent water molecules for 52 ps, we also simulated a box containing 256 water molecules for 22 ps. The results show that, provided one employs an accurate nonadditive kinetic energy functional, the dynamics of liquid water and OH(•) radical are in semiquantitative agreement with experimental results or higher-level electronic structure calculations. Our assessments are based upon comparisons of radial and angular distribution functions as well as the diffusion coefficient of the liquid.

  4. Avoiding fractional electrons in subsystem DFT based ab-initio molecular dynamics yields accurate models for liquid water and solvated OH radical

    International Nuclear Information System (INIS)

    Genova, Alessandro; Pavanello, Michele; Ceresoli, Davide

    2016-01-01

    In this work we achieve three milestones: (1) we present a subsystem DFT method capable of running ab-initio molecular dynamics simulations accurately and efficiently. (2) In order to rid the simulations of inter-molecular self-interaction error, we exploit the ability of semilocal frozen density embedding formulation of subsystem DFT to represent the total electron density as a sum of localized subsystem electron densities that are constrained to integrate to a preset, constant number of electrons; the success of the method relies on the fact that employed semilocal nonadditive kinetic energy functionals effectively cancel out errors in semilocal exchange–correlation potentials that are linked to static correlation effects and self-interaction. (3) We demonstrate this concept by simulating liquid water and solvated OH • radical. While the bulk of our simulations have been performed on a periodic box containing 64 independent water molecules for 52 ps, we also simulated a box containing 256 water molecules for 22 ps. The results show that, provided one employs an accurate nonadditive kinetic energy functional, the dynamics of liquid water and OH • radical are in semiquantitative agreement with experimental results or higher-level electronic structure calculations. Our assessments are based upon comparisons of radial and angular distribution functions as well as the diffusion coefficient of the liquid.

  5. Thermodynamic functions of ion solvation in normal alcohols of aliphatic series

    International Nuclear Information System (INIS)

    Sergeeva, I.A.

    1978-01-01

    Thermodynamic functions of ion solvation of alkali, alkaline earth metals and halogenides in 9 alcohols are calculated using the earlier suggested method. It is shown that summary values are in good accord with experimental ones, the deviations do not surpass 0-5%, solvation energies of one and the same electrolyte in the series of n-alcohols do not change, enthalpy and entropy of solvation increase from lower alcohols to higher ones

  6. Recent results on solvation dynamics of electron and spur reactions of solvated electron in polar solvents studied by femtosecond laser spectroscopy and picosecond pulse radiolysis

    International Nuclear Information System (INIS)

    Mostafavi, M.

    2006-01-01

    Here, we report several studies done recently at ELYSE laboratory on the solvation dynamics of electron and on the kinetics of solvated electron in the spur reactions, performed by femtosecond laser spectroscopy and picosecond pulse radiolysis, respectively. Solvated electrons have been produced in polyol (1,2-Etanediol, 1,2-Propanediol and 1,3-Propanediol) by two-photon ionization of the solvent with 263 nm femtosecond laser pulses at room temperature. The two-photon absorption coefficient of these solvents at 263 nm has been determined. The dynamics of electron solvation in polyols has been studied by pump-probe transient absorption spectroscopy. So, time resolved absorption spectra ranging from 430 to 720 nm have been measured (Figure 1). A blue shift of the spectra is observed for the first tens of picoseconds. Using Bayesian data analysis method, the observed solvation dynamics are reconstructed with different models: stepwise mechanisms, continuous relaxation models or combinations of stepwise and continuous relaxation. That analysis clearly indicates that it is not obvious to select a unique model to describe the solvation dynamics of electron in diols. We showed that several models are able to reproduce correctly the data: a two-step model, a heterogeneous or bi-exponential continuous relaxation model and even a hybrid model with a stepwise transition and homogeneous continuous relaxation. Nevertheless, the best fits are given by the continuous spectral relaxation models. The fact that the time-evolution of the absorption spectrum of the solvated electron in diols can be accurately described by the temperature dependent absorption spectrum of the ground state solvated electron suggests that the spectral blue shift is mostly caused by the continuous relaxation of the electron trapped in a large distribution of solvent cages. Similar trends on electron solvation dynamics are observed in the cases of 1,2-ethanediol, 1,3-propanediol and 1,2 propanediol

  7. Aqueous solvation of polyalanine α-helices with specific water molecules and with the CPCM and SM5.2 aqueous continuum models using density functional theory.

    Science.gov (United States)

    Marianski, Mateusz; Dannenberg, J J

    2012-02-02

    We present density functional theory (DFT) calculations at the X3LYP/D95(d,p) level on the solvation of polyalanine α-helices in water. The study includes the effects of discrete water molecules and the CPCM and AMSOL SM5.2 solvent continuum model both separately and in combination. We find that individual water molecules cooperatively hydrogen-bond to both the C- and N-termini of the helix, which results in increases in the dipole moment of the helix/water complex to more than the vector sum of their individual dipole moments. These waters are found to be more stable than in bulk solvent. On the other hand, individual water molecules that interact with the backbone lower the dipole moment of the helix/water complex to below that of the helix itself. Small clusters of waters at the termini increase the dipole moments of the helix/water aggregates, but the effect diminishes as more waters are added. We discuss the somewhat complex behavior of the helix with the discrete waters in the continuum models.

  8. Solution thermodynamics and preferential solvation of sulfamethazine in (methanol + water) mixtures

    International Nuclear Information System (INIS)

    Delgado, Daniel R.; Almanza, Ovidio A.; Martínez, Fleming; Peña, María A.; Jouyban, Abolghasem; Acree, William E.

    2016-01-01

    Highlights: • Solubility of sulfamethazine (SMT) was measured in (methanol + water) mixtures. • SMT solubility was correlated with Jouyban–Acree model. • Gibbs energy, enthalpy, and entropy of dissolution of SMT were calculated. • Non-linear enthalpy–entropy relationship was observed for SMT. • Preferential solvation of SMT by methanol was analyzed by using the IKBI method. - Abstract: The solubility of sulfamethazine (SMT) in {methanol (1) + water (2)} co-solvent mixtures was determined at five different temperatures from (293.15 to 313.15) K. The sulfonamide exhibited its highest mole fraction solubility in pure methanol (δ 1 = 29.6 MPa 1/2 ) and its lowest mole fraction solubility in water (δ 2 = 47.8 MPa 1/2 ) at each of the five temperatures studied. The Jouyban–Acree model was used to correlate/predict the solubility values. The respective apparent thermodynamic functions Gibbs energy, enthalpy, and entropy of solution were obtained from the solubility data through the van’t Hoff and Gibbs equations. Apparent thermodynamic quantities of mixing were also calculated for this drug using values of the ideal solubility reported in the literature. A non-linear enthalpy–entropy relationship was noted for SMT in plots of both the enthalpy vs. Gibbs energy of mixing and the enthalpy vs. entropy of mixing. These plots suggest two different trends according to the slopes obtained when the composition of the mixtures changes. Accordingly, the mechanism for SMT transfer processes in water-rich mixtures from water to the mixture with 0.70 in mass fraction of methanol is entropy driven. Conversely, the mechanism is enthalpy driven in mixtures whenever the methanol composition exceeds 0.70 mol fraction. An inverse Kirkwood–Buff integral analysis of the preferential solvation of SMT indicated that the drug is preferentially solvated by water in water-rich mixtures but is preferentially solvated by methanol in methanol-rich mixtures.

  9. The role of solvation in the binding selectivity of the L-type calcium channel.

    Science.gov (United States)

    Boda, Dezső; Henderson, Douglas; Gillespie, Dirk

    2013-08-07

    We present grand canonical Monte Carlo simulation results for a reduced model of the L-type calcium channel. While charged residues of the protein amino acids in the selectivity filter are treated explicitly, most of the degrees of freedom (including the rest of the protein and the solvent) are represented by their dielectric response, i.e., dielectric continua. The new aspect of this paper is that the dielectric coefficient in the channel is different from that in the baths. The ions entering the channel, thus, cross a dielectric boundary at the entrance of the channel. Simulating this case has been made possible by our recent methodological development [D. Boda, D. Henderson, B. Eisenberg, and D. Gillespie, J. Chem. Phys. 135, 064105 (2011)]. Our main focus is on the effect of solvation energy (represented by the Born energy) on monovalent vs. divalent ion selectivity in the channel. We find no significant change in selectivity by changing the dielectric coefficient in the channel because the larger solvation penalty is counterbalanced by the enhanced Coulomb attraction inside the channel as soon as we use the Born radii (fitted to experimental hydration energies) to compute the solvation penalty from the Born equation.

  10. Free energy landscape of a minimalist salt bridge model.

    Science.gov (United States)

    Li, Xubin; Lv, Chao; Corbett, Karen M; Zheng, Lianqing; Wu, Dongsheng; Yang, Wei

    2016-01-01

    Salt bridges are essential to protein stability and dynamics. Despite the importance, there has been scarce of detailed discussion on how salt bridge partners interact with each other in distinct solvent exposed environments. In this study, employing a recent generalized orthogonal space tempering (gOST) method, we enabled efficient molecular dynamics simulation of repetitive breaking and reforming of salt bridge structures within a minimalist salt-bridge model, the Asp-Arg dipeptide and thereby were able to map its detailed free energy landscape in aqueous solution. Free energy surface analysis shows that although individually-solvated states are more favorable, salt-bridge states still occupy a noticeable portion of the overall population. Notably, the competing forces, e.g. intercharge attractions that drive the formation of salt bridges and solvation forces that pull the charged groups away from each other, are energetically comparable. As the result, the salt bridge stability is highly tunable by local environments; for instance when local water molecules are perturbed to interact more strongly with each other, the population of the salt-bridge states is likely to increase. Our results reveal the critical role of local solvent structures in modulating salt-bridge partner interactions and imply the importance of water fluctuations on conformational dynamics that involves solvent accessible salt bridge formations. © 2015 The Protein Society.

  11. Ion solvation in polymer blends and block copolymer melts: effects of chain length and connectivity on the reorganization of dipoles.

    Science.gov (United States)

    Nakamura, Issei

    2014-05-29

    We studied the thermodynamic properties of ion solvation in polymer blends and block copolymer melts and developed a dipolar self-consistent field theory for polymer mixtures. Our theory accounts for the chain connectivity of polymerized monomers, the compressibility of the liquid mixtures under electrostriction, the permanent and induced dipole moments of monomers, and the resultant dielectric contrast among species. In our coarse-grained model, dipoles are attached to the monomers and allowed to rotate freely in response to electrostatic fields. We demonstrate that a strong electrostatic field near an ion reorganizes dipolar monomers, resulting in nonmonotonic changes in the volume fraction profile and the dielectric function of the polymers with respect to those of simple liquid mixtures. For the parameter sets used, the spatial variations near an ion can be in the range of 1 nm or larger, producing significant differences in the solvation energy among simple liquid mixtures, polymer blends, and block copolymers. The solvation energy of an ion depends substantially on the chain length in block copolymers; thus, our theory predicts the preferential solvation of ions arising from differences in chain length.

  12. Theory of optical spectra of solvated electrons

    International Nuclear Information System (INIS)

    Kestner, N.R.

    1975-01-01

    During the last few years better theoretical models of solvated electron have been developed. These models allow one to calculate a priori the observable properties of the trapped electron. One of the most important and most widely determined properties is the optical spectrum. In this paper we consider the predictions of the theories not only as to the band maximum but line shape and width. In addition we will review how the theories predict these will depend on the solvent, pressure, temperature, and solvent density. In all cases extensive comparisons will be made with experimental work. In addition four new areas will be explored and recent results will be presented. These concern electrons in dense polar gases, the time development of the solvated electron spectrum, solvated electrons in mixed solvents, and photoelectron emission spectra (PEE) as it relates to higher excited states. This paper will review all recent theoretical calculations and present a critical review of the present status and future developments which are anticipated. The best theories are quite successful in predicting trends, and qualitative agreement concerning band maximum. The theory is still weak in predicting line shape and line width

  13. Preferential solvation: dividing surface vs excess numbers.

    Science.gov (United States)

    Shimizu, Seishi; Matubayasi, Nobuyuki

    2014-04-10

    How do osmolytes affect the conformation and configuration of supramolecular assembly, such as ion channel opening and actin polymerization? The key to the answer lies in the excess solvation numbers of water and osmolyte molecules; these numbers are determinable solely from experimental data, as guaranteed by the phase rule, as we show through the exact solution theory of Kirkwood and Buff (KB). The osmotic stress technique (OST), in contrast, purposes to yield alternative hydration numbers through the use of the dividing surface borrowed from the adsorption theory. However, we show (i) OST is equivalent, when it becomes exact, to the crowding effect in which the osmolyte exclusion dominates over hydration; (ii) crowding is not the universal driving force of the osmolyte effect (e.g., actin polymerization); (iii) the dividing surface for solvation is useful only for crowding, unlike in the adsorption theory which necessitates its use due to the phase rule. KB thus clarifies the true meaning and limitations of the older perspectives on preferential solvation (such as solvent binding models, crowding, and OST), and enables excess number determination without any further assumptions.

  14. Energy centre microgrid model

    Energy Technology Data Exchange (ETDEWEB)

    Pasonen, R.

    2011-09-15

    A simulation model of Energy centre microgrid made with PSCAD simulation software version 4.2.1 has been built in SGEM Smart Grids and Energy Markets (SGEM) work package 6.6. Microgrid is an autonomous electric power system which can operate separate from common distribution system. The idea of energy centre microgrid concept was considered in Master of Science thesis 'Community Microgrid - A Building block of Finnish Smart Grid'. The name of energy centre microgrid comes from a fact that production and storage units are concentrated into a single location, an energy centre. This centre feeds the loads which can be households or industrial loads. Power direction flow on the demand side remains same compared to the current distribution system and allows to the use of standard fuse protection in the system. The model consists of photovoltaic solar array, battery unit, variable frequency boost converter, inverter, isolation transformer and demand side (load) model. The model is capable to automatically switch to islanded mode when there is a fault in outside grid and back to parallel operation mode when fault is removed. The modelled system responses well to load changes and total harmonic distortion related to 50Hz base frequency is kept under 1.5% while operating and feeding passive load. (orig.)

  15. A self-consistent phase-field approach to implicit solvation of charged molecules with Poisson–Boltzmann electrostatics

    Science.gov (United States)

    Sun, Hui; Wen, Jiayi; Zhao, Yanxiang; Li, Bo; McCammon, J. Andrew

    2015-01-01

    Dielectric boundary based implicit-solvent models provide efficient descriptions of coarse-grained effects, particularly the electrostatic effect, of aqueous solvent. Recent years have seen the initial success of a new such model, variational implicit-solvent model (VISM) [Dzubiella, Swanson, and McCammon Phys. Rev. Lett. 96, 087802 (2006) and J. Chem. Phys. 124, 084905 (2006)], in capturing multiple dry and wet hydration states, describing the subtle electrostatic effect in hydrophobic interactions, and providing qualitatively good estimates of solvation free energies. Here, we develop a phase-field VISM to the solvation of charged molecules in aqueous solvent to include more flexibility. In this approach, a stable equilibrium molecular system is described by a phase field that takes one constant value in the solute region and a different constant value in the solvent region, and smoothly changes its value on a thin transition layer representing a smeared solute-solvent interface or dielectric boundary. Such a phase field minimizes an effective solvation free-energy functional that consists of the solute-solvent interfacial energy, solute-solvent van der Waals interaction energy, and electrostatic free energy described by the Poisson–Boltzmann theory. We apply our model and methods to the solvation of single ions, two parallel plates, and protein complexes BphC and p53/MDM2 to demonstrate the capability and efficiency of our approach at different levels. With a diffuse dielectric boundary, our new approach can describe the dielectric asymmetry in the solute-solvent interfacial region. Our theory is developed based on rigorous mathematical studies and is also connected to the Lum–Chandler–Weeks theory (1999). We discuss these connections and possible extensions of our theory and methods. PMID:26723595

  16. A self-consistent phase-field approach to implicit solvation of charged molecules with Poisson-Boltzmann electrostatics.

    Science.gov (United States)

    Sun, Hui; Wen, Jiayi; Zhao, Yanxiang; Li, Bo; McCammon, J Andrew

    2015-12-28

    Dielectric boundary based implicit-solvent models provide efficient descriptions of coarse-grained effects, particularly the electrostatic effect, of aqueous solvent. Recent years have seen the initial success of a new such model, variational implicit-solvent model (VISM) [Dzubiella, Swanson, and McCammon Phys. Rev. Lett. 96, 087802 (2006) and J. Chem. Phys. 124, 084905 (2006)], in capturing multiple dry and wet hydration states, describing the subtle electrostatic effect in hydrophobic interactions, and providing qualitatively good estimates of solvation free energies. Here, we develop a phase-field VISM to the solvation of charged molecules in aqueous solvent to include more flexibility. In this approach, a stable equilibrium molecular system is described by a phase field that takes one constant value in the solute region and a different constant value in the solvent region, and smoothly changes its value on a thin transition layer representing a smeared solute-solvent interface or dielectric boundary. Such a phase field minimizes an effective solvation free-energy functional that consists of the solute-solvent interfacial energy, solute-solvent van der Waals interaction energy, and electrostatic free energy described by the Poisson-Boltzmann theory. We apply our model and methods to the solvation of single ions, two parallel plates, and protein complexes BphC and p53/MDM2 to demonstrate the capability and efficiency of our approach at different levels. With a diffuse dielectric boundary, our new approach can describe the dielectric asymmetry in the solute-solvent interfacial region. Our theory is developed based on rigorous mathematical studies and is also connected to the Lum-Chandler-Weeks theory (1999). We discuss these connections and possible extensions of our theory and methods.

  17. Solvation behavior of carbonate-based electrolytes in sodium ion batteries.

    Science.gov (United States)

    Cresce, Arthur V; Russell, Selena M; Borodin, Oleg; Allen, Joshua A; Schroeder, Marshall A; Dai, Michael; Peng, Jing; Gobet, Mallory P; Greenbaum, Steven G; Rogers, Reginald E; Xu, Kang

    2016-12-21

    Sodium ion batteries are on the cusp of being a commercially available technology. Compared to lithium ion batteries, sodium ion batteries can potentially offer an attractive dollar-per-kilowatt-hour value, though at the penalty of reduced energy density. As a materials system, sodium ion batteries present a unique opportunity to apply lessons learned in the study of electrolytes for lithium ion batteries; specifically, the behavior of the sodium ion in an organic carbonate solution and the relationship of ion solvation with electrode surface passivation. In this work the Li + and Na + -based solvates were characterized using electrospray mass spectrometry, infrared and Raman spectroscopy, 17 O, 23 Na and pulse field gradient double-stimulated-echo pulse sequence nuclear magnetic resonance (NMR), and conductivity measurements. Spectroscopic evidence demonstrate that the Li + and Na + cations share a number of similar ion-solvent interaction trends, such as a preference in the gas and liquid phase for a solvation shell rich in cyclic carbonates over linear carbonates and fluorinated carbonates. However, quite different IR spectra due to the PF 6 - anion interactions with the Na + and Li + cations were observed and were rationalized with the help of density functional theory (DFT) calculations that were also used to examine the relative free energies of solvates using cluster - continuum models. Ion-solvent distances for Na + were longer than Li + , and Na + had a greater tendency towards forming contact pairs compared to Li + in linear carbonate solvents. In tests of hard carbon Na-ion batteries, performance was not well correlated to Na + solvent preference, leading to the possibility that Na + solvent preference may play a reduced role in the passivation of anode surfaces and overall Na-ion battery performance.

  18. Solvation of ions in the gas-phase: a molecular dynamics simulation

    Science.gov (United States)

    Cabarcos, Orlando M.; Lisy, James M.

    1996-07-01

    Molecular dynamics simulations have been performed on the collision between a cesium ion and a cluster of twenty methanol molecules. This process, generating a solvated ion, was studied over a range (1 to 25 eV) of eight collision energies. Preliminary analysis of this gas phase solvation has included the distribution of final ion cluster sizes, fragmentation patterns, solvation timescales and energetics. Two distinct patterns have emerged: a ballistic penetration of the neutral cluster at the higher collision energies and an evaporative evolution of the cluster ion at lower collision energies.

  19. Femtosecond spectroscopic study of the solvation of amphiphilic molecules by water

    NARCIS (Netherlands)

    Rezus, Y.L.A.; Bakker, H.J.

    2008-01-01

    We use polarization-resolved mid-infrared pump-probe spectroscopy to study the aqueous solvation of proline and N-methylacetamide. These molecules serve as models to study the solvation of proteins. We monitor the orientational dynamics of partly deuterated water molecules (HDO) that are present at

  20. Theories of the solvated electron

    International Nuclear Information System (INIS)

    Kestner, N.R.

    1987-01-01

    In this chapter the authors address only the final state of the electron, that is, the solvated state, which, if no chemical reaction would occur, is a stable entity with well-defined characteristics. Except for some metal-ammonia solutions, and possible a few other cases, such stable species, in reality, exist but a short time (often as short as microseconds). Nevertheless, this chapter only deals with this final time-independent,'' completely solvated,'' equilibrium species. The last statement is added to indicate that the solvent around the electron has also come to thermal equilibrium with the field of the charge

  1. Ejection of solvated ions from electrosprayed methanol/water nanodroplets studied by molecular dynamics simulations.

    Science.gov (United States)

    Ahadi, Elias; Konermann, Lars

    2011-06-22

    The ejection of solvated small ions from nanometer-sized droplets plays a central role during electrospray ionization (ESI). Molecular dynamics (MD) simulations can provide insights into the nanodroplet behavior. Earlier MD studies have largely focused on aqueous systems, whereas most practical ESI applications involve the use of organic cosolvents. We conduct simulations on mixed water/methanol droplets that carry excess NH(4)(+) ions. Methanol is found to compromise the H-bonding network, resulting in greatly increased rates of ion ejection and solvent evaporation. Considerable differences in the water and methanol escape rates cause time-dependent changes in droplet composition. Segregation occurs at low methanol concentration, such that layered droplets with a methanol-enriched periphery are formed. This phenomenon will enhance the partitioning of analyte molecules, with possible implications for their ESI efficiencies. Solvated ions are ejected from the tip of surface protrusions. Solvent bridging prior to ion secession is more extensive for methanol/water droplets than for purely aqueous systems. The ejection of solvated NH(4)(+) is visualized as diffusion-mediated escape from a metastable basin. The process involves thermally activated crossing of a ~30 kJ mol(-1) free energy barrier, in close agreement with the predictions of the classical ion evaporation model.

  2. Thermodynamics of solvation and solvophobic effect in formamide

    International Nuclear Information System (INIS)

    Sedov, I.A.; Stolov, M.A.; Solomonov, B.N.

    2013-01-01

    Highlights: • Enthalpies of solution of apolar organic compounds in formamide were measured. • Gibbs free energies of solution were experimentally determined. • Influence of the solvophobic effect on solvation thermodynamics was studied. • Thermodynamic features of solutions in formamide resemble those of aqueous solutions. -- Abstract: Using semi-adiabatic calorimetry, we measured the enthalpies of solution for various low-polar compounds including alkanes, aromatic hydrocarbons and their halogenated derivatives in formamide at temperature of 298 K. For the same compounds, the values of limiting activity coefficients in formamide were determined using GC headspace analysis at 298 K, and Gibbs free energies of solution and solvation were calculated. Based on these data and the available literature values of the Gibbs free energy of solvation in formamide for a number of other low-polar solutes, a study of the solvophobic effect in this solvent is performed, and its resemblance to the hydrophobic effect in aqueous solutions is demonstrated. It is shown that the contribution of the solvophobic effect into the solvation Gibbs free energy in formamide is much higher than that in aliphatic alcohols, but lower than that in water. Like in water, the magnitude of this contribution for different solutes linearly increases with the solute molecular volume. Solvophobic effect also significantly affects the enthalpies of dissolution in formamide, causing them to be more negative in the case of alkanes and more positive in the case of arenes

  3. The effect of solvation on the radiation damage rate constants for adenine

    DEFF Research Database (Denmark)

    Milhøj, Birgitte Olai; Sauer, Stephan P. A.

    2016-01-01

    in calculations of Gibbs free energies and reaction rates for the reaction between the OH radical and the DNA nucleobase adenine using Density Functional Theory at the ωB97X-D/6-311++G(2df,2pd) level with the Eckart tunneling correction. The solvent, water, has been included through either the implicit...... polarizable continuum model (PCM) or through explicit modelling of micro-solvation by a single water molecule at the site of reaction as well as the combination of both. Scrutiny of the thermodynamics and kinetics of the individual sub-reactions suggests that the qualitative differences introduced...

  4. Rotation and solvation of ammonium ion

    International Nuclear Information System (INIS)

    Perrin, C.L.; Gipe, R.K.

    1987-01-01

    From nitrogen-15 spin-lattice relaxation times and nuclear Overhauser enhancements, the rotational correlations time tau/sub c/ for 15 NH 4 + was determined in s series of solvents. Values of tau/sub c/ range from 0.46 to 20 picoseconds. The solvent dependent of tau/sub c/ cannot be explained in terms of solvent polarity, molecular dipole moment, solvent basicity, solvent dielectric relaxation, or solvent viscosity. The rapid rotation and the variation with solvent can be accounted for by a model that involves hydrogen bonding of an NH proton to more than one solvent molecule in a disordered solvation environment. 25 references, 1 table

  5. Dipole moments of molecules solvated in helium nanodroplets

    International Nuclear Information System (INIS)

    Stiles, Paul L.; Nauta, Klaas; Miller, Roger E.

    2003-01-01

    Stark spectra are reported for hydrogen cyanide and cyanoacetylene solvated in helium nanodroplets. The goal of this study is to understand the influence of the helium solvent on measurements of the permanent electric dipole moment of a molecule. We find that the dipole moments of the helium solvated molecules, calculated assuming the electric field is the same as in vacuum, are slightly smaller than the well-known gas-phase dipole moments of HCN and HCCCN. A simple elliptical cavity model quantitatively accounts for this difference, which arises from the dipole-induced polarization of the helium

  6. Ionic strength independence of charge distributions in solvation of biomolecules

    Energy Technology Data Exchange (ETDEWEB)

    Virtanen, J. J. [Department of Chemistry, University of Chicago, Chicago, Illinois 60637 (United States); James Franck Institute, University of Chicago, Chicago, Illinois 60637 (United States); Sosnick, T. R. [Department of Biochemistry and Molecular Biology, Institute for Biophysical Dynamics, University of Chicago, Chicago, Illinois 60637 (United States); Computation Institute, University of Chicago, Chicago, Illinois 60637 (United States); Freed, K. F. [Department of Chemistry, University of Chicago, Chicago, Illinois 60637 (United States); James Franck Institute, University of Chicago, Chicago, Illinois 60637 (United States); Computation Institute, University of Chicago, Chicago, Illinois 60637 (United States)

    2014-12-14

    Electrostatic forces enormously impact the structure, interactions, and function of biomolecules. We perform all-atom molecular dynamics simulations for 5 proteins and 5 RNAs to determine the dependence on ionic strength of the ion and water charge distributions surrounding the biomolecules, as well as the contributions of ions to the electrostatic free energy of interaction between the biomolecule and the surrounding salt solution (for a total of 40 different biomolecule/solvent combinations). Although water provides the dominant contribution to the charge density distribution and to the electrostatic potential even in 1M NaCl solutions, the contributions of water molecules and of ions to the total electrostatic interaction free energy with the solvated biomolecule are comparable. The electrostatic biomolecule/solvent interaction energies and the total charge distribution exhibit a remarkable insensitivity to salt concentrations over a huge range of salt concentrations (20 mM to 1M NaCl). The electrostatic potentials near the biomolecule's surface obtained from the MD simulations differ markedly, as expected, from the potentials predicted by continuum dielectric models, even though the total electrostatic interaction free energies are within 11% of each other.

  7. Ionic strength independence of charge distributions in solvation of biomolecules

    International Nuclear Information System (INIS)

    Virtanen, J. J.; Sosnick, T. R.; Freed, K. F.

    2014-01-01

    Electrostatic forces enormously impact the structure, interactions, and function of biomolecules. We perform all-atom molecular dynamics simulations for 5 proteins and 5 RNAs to determine the dependence on ionic strength of the ion and water charge distributions surrounding the biomolecules, as well as the contributions of ions to the electrostatic free energy of interaction between the biomolecule and the surrounding salt solution (for a total of 40 different biomolecule/solvent combinations). Although water provides the dominant contribution to the charge density distribution and to the electrostatic potential even in 1M NaCl solutions, the contributions of water molecules and of ions to the total electrostatic interaction free energy with the solvated biomolecule are comparable. The electrostatic biomolecule/solvent interaction energies and the total charge distribution exhibit a remarkable insensitivity to salt concentrations over a huge range of salt concentrations (20 mM to 1M NaCl). The electrostatic potentials near the biomolecule's surface obtained from the MD simulations differ markedly, as expected, from the potentials predicted by continuum dielectric models, even though the total electrostatic interaction free energies are within 11% of each other

  8. National Energy Outlook Modelling System

    Energy Technology Data Exchange (ETDEWEB)

    Volkers, C.M. [ECN Policy Studies, Petten (Netherlands)

    2013-12-15

    For over 20 years, the Energy research Centre of the Netherlands (ECN) has been developing the National Energy Outlook Modelling System (NEOMS) for Energy projections and policy evaluations. NEOMS enables 12 energy models of ECN to exchange data and produce consistent and detailed results.

  9. Energy models: methods and trends

    Energy Technology Data Exchange (ETDEWEB)

    Reuter, A [Division of Energy Management and Planning, Verbundplan, Klagenfurt (Austria); Kuehner, R [IER Institute for Energy Economics and the Rational Use of Energy, University of Stuttgart, Stuttgart (Germany); Wohlgemuth, N [Department of Economy, University of Klagenfurt, Klagenfurt (Austria)

    1997-12-31

    Energy environmental and economical systems do not allow for experimentation since this would be dangerous, too expensive or even impossible. Instead, mathematical models are applied for energy planning. Experimenting is replaced by varying the structure and some parameters of `energy models`, computing the values of depending parameters, comparing variations, and interpreting their outcomings. Energy models are as old as computers. In this article the major new developments in energy modeling will be pointed out. We distinguish between 3 reasons of new developments: progress in computer technology, methodological progress and novel tasks of energy system analysis and planning. 2 figs., 19 refs.

  10. Energy models: methods and trends

    International Nuclear Information System (INIS)

    Reuter, A.; Kuehner, R.; Wohlgemuth, N.

    1996-01-01

    Energy environmental and economical systems do not allow for experimentation since this would be dangerous, too expensive or even impossible. Instead, mathematical models are applied for energy planning. Experimenting is replaced by varying the structure and some parameters of 'energy models', computing the values of depending parameters, comparing variations, and interpreting their outcomings. Energy models are as old as computers. In this article the major new developments in energy modeling will be pointed out. We distinguish between 3 reasons of new developments: progress in computer technology, methodological progress and novel tasks of energy system analysis and planning

  11. Cation solvation with quantum chemical effects modeled by a size-consistent multi-partitioning quantum mechanics/molecular mechanics method.

    Science.gov (United States)

    Watanabe, Hiroshi C; Kubillus, Maximilian; Kubař, Tomáš; Stach, Robert; Mizaikoff, Boris; Ishikita, Hiroshi

    2017-07-21

    In the condensed phase, quantum chemical properties such as many-body effects and intermolecular charge fluctuations are critical determinants of the solvation structure and dynamics. Thus, a quantum mechanical (QM) molecular description is required for both solute and solvent to incorporate these properties. However, it is challenging to conduct molecular dynamics (MD) simulations for condensed systems of sufficient scale when adapting QM potentials. To overcome this problem, we recently developed the size-consistent multi-partitioning (SCMP) quantum mechanics/molecular mechanics (QM/MM) method and realized stable and accurate MD simulations, using the QM potential to a benchmark system. In the present study, as the first application of the SCMP method, we have investigated the structures and dynamics of Na + , K + , and Ca 2+ solutions based on nanosecond-scale sampling, a sampling 100-times longer than that of conventional QM-based samplings. Furthermore, we have evaluated two dynamic properties, the diffusion coefficient and difference spectra, with high statistical certainty. Furthermore the calculation of these properties has not previously been possible within the conventional QM/MM framework. Based on our analysis, we have quantitatively evaluated the quantum chemical solvation effects, which show distinct differences between the cations.

  12. Ionic Liquids: Radiation Chemistry, Solvation Dynamics and Reactivity Patterns

    International Nuclear Information System (INIS)

    Wishart, J.F.

    2011-01-01

    Ionic liquids (ILs) are a rapidly expanding family of condensed-phase media with important applications in energy production, nuclear fuel and waste processing, improving the efficiency and safety of industrial chemical processes, and pollution prevention. ILs generally have low volatilities and are combustion-resistant, highly conductive, recyclable and capable of dissolving a wide variety of materials. They are finding new uses in chemical synthesis, catalysis, separations chemistry, electrochemistry and other areas. Ionic liquids have dramatically different properties compared to conventional molecular solvents, and they provide a new and unusual environment to test our theoretical understanding of primary radiation chemistry, charge transfer and other reactions. We are interested in how IL properties influence physical and dynamical processes that determine the stability and lifetimes of reactive intermediates and thereby affect the courses of reactions and product distributions. We study these issues by characterization of primary radiolysis products and measurements of their yields and reactivity, quantification of electron solvation dynamics and scavenging of electrons in different states of solvation. From this knowledge we wish to learn how to predict radiolytic mechanisms and control them or mitigate their effects on the properties of materials used in nuclear fuel processing, for example, and to apply IL radiation chemistry to answer questions about general chemical reactivity in ionic liquids that will aid in the development of applications listed above. Very early in our radiolysis studies it became evident that the slow solvation dynamics of the excess electron in ILs (which vary over a wide viscosity range) increase the importance of pre-solvated electron reactivity and consequently alter product distributions and subsequent chemistry. This difference from conventional solvents has profound effects on predicting and controlling radiolytic yields

  13. Impact of structural modification of 1,2,4-thiadiazole derivatives on thermodynamics of solubility and solvation processes in 1-octanol and n-hexane

    International Nuclear Information System (INIS)

    Surov, Artem O.; Bui, Cong Trinh; Volkova, Tatyana V.; Proshin, Alexey N.; Perlovich, German L.

    2016-01-01

    Highlights: • Solubility processes of some 1,2,4-thiadiazoles in n-hexane and 1-octanol were investigated. • Solvation processes of some 1,2,4-thiadiazoles in n-hexane and 1-octanol were studied. • Transfer processes from n-hexane to 1-octanol were evaluated. • Impact of various substituents in 1,2,4-thiadiazoles on the mentioned processes was studied. - Abstract: Influence of a structural modification on thermodynamic aspects of solubility and solvation processes of the 1,2,4-thiadiazole drug-like compounds in pharmaceutically relevant solvents n-hexane and 1-octanol was investigated. The solubility of the compounds in 1-octanol does not substantially depend on the nature and position of the substituent in the phenyl moiety. In n-hexane, however, the introduction of any substituent in the phenyl ring of the 1,2,4-thiadiazole molecule reduces the solubility in the solvent. In order to rationalize the relationships between the structure of 1,2,4-thiadiazoles and their solubility, the latter was considered in terms of two fundamental processes: sublimation and solvation. It was found that for the most of the compounds the solubility change in both solvents is a consequence of competition between the sublimation and solvation contributions, i.e. the introduction of substituents leads to growth of the sublimation Gibbs energy and increase in the solvation Gibbs energy. Thermodynamic parameters of the transfer process of the compounds from n-hexane to 1-octanol, which is a model of the blood–brain barrier (BBB), were also analyzed.

  14. Italian energy scenarios: Markal model

    International Nuclear Information System (INIS)

    Gracceva, Francesco

    2005-01-01

    Energy scenarios carried out through formal models comply with scientific criteria such as internal coherence and transparency. Besides, Markal methodology allows a good understanding of the complex nature of the energy system. The business-as-usual scenario carried out through the Markal-Italy model shows that structural changes occurring in end-use sectors will continue to drive up energy consumption, in spite of the slow economic growth and the quite high energy prices [it

  15. Updated Abraham solvation parameters for polychlorinated biphenyls

    NARCIS (Netherlands)

    van Noort, P.C.M.; Haftka, J.J.H.; Parsons, J.R.

    2010-01-01

    This study shows that the recently published polychlorinated biphenyl (PCB) Abraham solvation parameters predict PCB air−n-hexadecane and n-octanol−water partition coefficients very poorly, especially for highly ortho-chlorinated congeners. Therefore, an updated set of PCB solvation parameters was

  16. Updated Abraham solvation parameters for polychlorinated biphenyls

    NARCIS (Netherlands)

    Noort, van P.C.M.; Haftka, J.J.H.; Parsons, J.R.

    2010-01-01

    This study shows that the recently published polychlorinated biphenyl (PCB) Abraham solvation parameters predict PCB air-n-hexadecane and n-octanol-water partition coefficients very poorly, especially for highly ortho-chlorinated congeners. Therefore, an updated set of PCB solvation parameters was

  17. Energy models for the FRG

    International Nuclear Information System (INIS)

    Voss, A.

    1976-01-01

    The development and application of energy models as helping factors in planning and decision making has gained more importance in all regions of energy economy and energy policy in recent times. This development not only covered models for the single branches and companies like, for example, for improving power plant systems, but also models showing the whole energy system. These models aim at analizing the possibilities of developing the energy supply with regard to aspects of the entire system, paying special attention to the integration of the energy system into economic and ecological side conditions. The following essay briefly explains the energy models developed for the Federal Republic of Germany after analizing the set of problems of energy and the demands on the energy planning methods arising from them. The energy model system developed by the programming team 'Systems research and technological development' of the nuclear research plant in Juelich is dealt with very intensively, explaining some model results as examples. Finally, the author gives his opinion on the problem of the integration and conversion of model studies in the process of decision making. (orig.) [de

  18. Solvation thermodynamics and heat capacity of polar and charged solutes in water

    Science.gov (United States)

    Sedlmeier, Felix; Netz, Roland R.

    2013-03-01

    The solvation thermodynamics and in particular the solvation heat capacity of polar and charged solutes in water is studied using atomistic molecular dynamics simulations. As ionic solutes we consider a F- and a Na+ ion, as an example for a polar molecule with vanishing net charge we take a SPC/E water molecule. The partial charges of all three solutes are varied in a wide range by a scaling factor. Using a recently introduced method for the accurate determination of the solvation free energy of polar solutes, we determine the free energy, entropy, enthalpy, and heat capacity of the three different solutes as a function of temperature and partial solute charge. We find that the sum of the solvation heat capacities of the Na+ and F- ions is negative, in agreement with experimental observations, but our results uncover a pronounced difference in the heat capacity between positively and negatively charged groups. While the solvation heat capacity ΔCp stays positive and even increases slightly upon charging the Na+ ion, it decreases upon charging the F- ion and becomes negative beyond an ion charge of q = -0.3e. On the other hand, the heat capacity of the overall charge-neutral polar solute derived from a SPC/E water molecule is positive for all charge scaling factors considered by us. This means that the heat capacity of a wide class of polar solutes with vanishing net charge is positive. The common ascription of negative heat capacities to polar chemical groups might arise from the neglect of non-additive interaction effects between polar and apolar groups. The reason behind this non-additivity is suggested to be related to the second solvation shell that significantly affects the solvation thermodynamics and due to its large spatial extent induces quite long-ranged interactions between solvated molecular parts and groups.

  19. Benzonitrile: Electron affinity, excited states, and anion solvation

    Science.gov (United States)

    Dixon, Andrew R.; Khuseynov, Dmitry; Sanov, Andrei

    2015-10-01

    We report a negative-ion photoelectron imaging study of benzonitrile and several of its hydrated, oxygenated, and homo-molecularly solvated cluster anions. The photodetachment from the unsolvated benzonitrile anion to the X ˜ 1 A 1 state of the neutral peaks at 58 ± 5 meV. This value is assigned as the vertical detachment energy (VDE) of the valence anion and the upper bound of adiabatic electron affinity (EA) of benzonitrile. The EA of the lowest excited electronic state of benzonitrile, a ˜ 3 A 1 , is determined as 3.41 ± 0.01 eV, corresponding to a 3.35 eV lower bound for the singlet-triplet splitting. The next excited state, the open-shell singlet A ˜ 1 A 1 , is found about an electron-volt above the triplet, with a VDE of 4.45 ± 0.01 eV. These results are in good agreement with ab initio calculations for neutral benzonitrile and its valence anion but do not preclude the existence of a dipole-bound state of similar energy and geometry. The step-wise and cumulative solvation energies of benzonitrile anions by several types of species were determined, including homo-molecular solvation by benzonitrile, hydration by 1-3 waters, oxygenation by 1-3 oxygen molecules, and mixed solvation by various combinations of O2, H2O, and benzonitrile. The plausible structures of the dimer anion of benzonitrile were examined using density functional theory and compared to the experimental observations. It is predicted that the dimer anion favors a stacked geometry capitalizing on the π-π interactions between the two partially charged benzonitrile moieties.

  20. Energy modelling in sensor networks

    Science.gov (United States)

    Schmidt, D.; Krämer, M.; Kuhn, T.; Wehn, N.

    2007-06-01

    Wireless sensor networks are one of the key enabling technologies for the vision of ambient intelligence. Energy resources for sensor nodes are very scarce. A key challenge is the design of energy efficient communication protocols. Models of the energy consumption are needed to accurately simulate the efficiency of a protocol or application design, and can also be used for automatic energy optimizations in a model driven design process. We propose a novel methodology to create models for sensor nodes based on few simple measurements. In a case study the methodology was used to create models for MICAz nodes. The models were integrated in a simulation environment as well as in a SDL runtime framework of a model driven design process. Measurements on a test application that was created automatically from an SDL specification showed an 80% reduction in energy consumption compared to an implementation without power saving strategies.

  1. Towards an understanding of the molecular mechanism of solvation of drug molecules: a thermodynamic approach by crystal lattice energy, sublimation, and solubility exemplified by paracetamol, acetanilide, and phenacetin.

    Science.gov (United States)

    Perlovich, German L; Volkova, Tatyana V; Bauer-Brandl, Annette

    2006-10-01

    Temperature dependencies of saturated vapor pressure for the monoclinic modification of paracetamol (acetaminophen), acetanilide, and phenacetin (acetophenetidin) were measured and thermodynamic functions of sublimation calculated (paracetamol: DeltaGsub298=60.0 kJ/mol; DeltaHsub298=117.9+/-0.7 kJ/mol; DeltaSsub298=190+/-2 J/mol.K; acetanilide: DeltaGsub298=40.5 kJ/mol; DeltaHsub298=99.8+/-0.8 kJ/mol; DeltaSsub298=197+/-2 J/mol.K; phenacetin: DeltaGsub298=52.3 kJ/mol; DeltaHsub298=121.8+/-0.7 kJ/mol; DeltaSsub298=226+/-2 J/mol.K). Analysis of packing energies based on geometry optimization of molecules in the crystal lattices using diffraction data and the program Dmol3 was carried out. Parameters analyzed were: (a) energetic contribution of van der Waals forces and hydrogen bonding to the total packing energy; (b) contributions of fragments of the molecules to the packing energy. The fraction of hydrogen bond energy in the packing energy increases as: phenacetin (17.5%)acetanilide (20.4%)acetanilide and phenacetin, entropy driven. Copyright (c) 2006 Wiley-Liss, Inc. and the American Pharmacists Association

  2. Development and application of QM/MM methods to study the solvation effects and surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Dibya, Pooja Arora [Iowa State Univ., Ames, IA (United States)

    2010-01-01

    Quantum mechanical (QM) calculations have the advantage of attaining high-level accuracy, however QM calculations become computationally inefficient as the size of the system grows. Solving complex molecular problems on large systems and ensembles by using quantum mechanics still poses a challenge in terms of the computational cost. Methods that are based on classical mechanics are an inexpensive alternative, but they lack accuracy. A good trade off between accuracy and efficiency is achieved by combining QM methods with molecular mechanics (MM) methods to use the robustness of the QM methods in terms of accuracy and the MM methods to minimize the computational cost. Two types of QM combined with MM (QM/MM) methods are the main focus of the present dissertation: the application and development of QM/MM methods for solvation studies and reactions on the Si(100) surface. The solvation studies were performed using a discreet solvation model that is largely based on first principles called the effective fragment potential method (EFP). The main idea of combining the EFP method with quantum mechanics is to accurately treat the solute-solvent and solvent-solvent interactions, such as electrostatic, polarization, dispersion and charge transfer, that are important in correctly calculating solvent effects on systems of interest. A second QM/MM method called SIMOMM (surface integrated molecular orbital molecular mechanics) is a hybrid QM/MM embedded cluster model that mimics the real surface.3 This method was employed to calculate the potential energy surfaces for reactions of atomic O on the Si(100) surface. The hybrid QM/MM method is a computationally inexpensive approach for studying reactions on larger surfaces in a reasonably accurate and efficient manner. This thesis is comprised of four chapters: Chapter 1 describes the general overview and motivation of the dissertation and gives a broad background of the computational methods that have been employed in this work

  3. New Energy Utility Business Models

    International Nuclear Information System (INIS)

    Potocnik, V.

    2016-01-01

    Recently a lot of big changes happened in the power sector: energy efficiency and renewable energy sources are quickly progressing, distributed or decentralised generation of electricity is expanding, climate change requires reduction of greenhouse gas emissions and price volatility and incertitude of fossil fuel supply is common. Those changes have led to obsolescence of vertically integrated business models which have dominated in energy utility organisations for a hundred years and new business models are being introduced. Those models take into account current changes in the power sector and enable a wider application of energy efficiency and renewable energy sources, especially for consumers, with the decentralisation of electricity generation and complying with the requirements of climate and environment preservation. New business models also solve the questions of financial compensations for utilities because of the reduction of centralised energy generation while contributing to local development and employment.(author).

  4. Activation-energy for the reaction h+oh--]eaq- - kinetic determination of the enthalpy and entropy of solvation of the hydrated electron

    DEFF Research Database (Denmark)

    Hickle, B.; Sehested, Knud

    1985-01-01

    The reaction between atomic hydrogen and hydroxide ion in aqueous solutions H + OH- - eaq- + H20 has been studied by pulse radiolysis. The rate constant was measured at pH 11.7 and 12 by following the growth of the hydrated electron absorption at 600 nm. The activation energy of the reaction has...

  5. Enthalpy-entropy compensation: the role of solvation.

    Science.gov (United States)

    Dragan, Anatoliy I; Read, Christopher M; Crane-Robinson, Colyn

    2017-05-01

    Structural modifications to interacting systems frequently lead to changes in both the enthalpy (heat) and entropy of the process that compensate each other, so that the Gibbs free energy is little changed: a major barrier to the development of lead compounds in drug discovery. The conventional explanation for such enthalpy-entropy compensation (EEC) is that tighter contacts lead to a more negative enthalpy but increased molecular constraints, i.e., a compensating conformational entropy reduction. Changes in solvation can also contribute to EEC but this contribution is infrequently discussed. We review long-established and recent cases of EEC and conclude that the large fluctuations in enthalpy and entropy observed are too great to be a result of only conformational changes and must result, to a considerable degree, from variations in the amounts of water immobilized or released on forming complexes. Two systems exhibiting EEC show a correlation between calorimetric entropies and local mobilities, interpreted to mean conformational control of the binding entropy/free energy. However, a substantial contribution from solvation gives the same effect, as a consequence of a structural link between the amount of bound water and the protein flexibility. Only by assuming substantial changes in solvation-an intrinsically compensatory process-can a more complete understanding of EEC be obtained. Faced with such large, and compensating, changes in the enthalpies and entropies of binding, the best approach to engineering elevated affinities must be through the addition of ionic links, as they generate increased entropy without affecting the enthalpy.

  6. Electrical resistivities and solvation enthalpies for solutions of salts in liquid alkali metals

    International Nuclear Information System (INIS)

    Hubberstey, P.; Dadd, A.T.

    1982-01-01

    An empirical correlation is shown to exist between the resistivity coefficients drho/dc for solutes in liquid alkali metals and the corresponding solvation enthalpies Usub(solvn) of the neutral gaseous solute species. Qualitative arguments based on an electrostatic solvation model in which the negative solute atom is surrounded by a solvation sphere of positive solvent ion cores are used to show that both parameters are dependent on the charge density of the solute atom and hence on the extent of charge transfer from solvent to solute. Thus as the charge density of the solute increases, the solvation enthalpy increases regularly and the resistivity coefficients pass through a maximum to give the observed approximately parabolic drho/dc versus Usub(solvn) relationship. (Auth.)

  7. Energy modeling: nuclear energy as China's main energy after 2040

    International Nuclear Information System (INIS)

    Guo Xingqu

    1987-01-01

    According to the energy modeling and the strategic forecast of China's economic development and population, the energy demand in China in the coming century has been calculated yearly by computer simulation. It is shown by the calculation results that the primary energy consumption in 2050 will be 3.37-4.25 times as that of 2000. The fossil energy will still be the main energy during the early stage of 21st century, but it will be cut down rapidly since 2020s as its annual consumption is increased to 1.656-2.044 x 10 9 tce/a. Because the fossil fuel ressources in China are limited, more and more fossil fuel will be mainly turned to chemical products, and the environmental pollution will be serious if we still use the fossil as a main fuel widely. The amount of renewable energy will be increasing, but its share in the primary energy consumption will be cut down from 36% to about 20% during the first half of next century and then will maintain this portion. In this case, the nuclear energy will be developed rapidly during the early stage of next century and will become the main energy since 2040. The methodology of energy forecast has also been reviewed

  8. Modeling vapor pressures of solvent systems with and without a salt effect: An extension of the LSER approach

    International Nuclear Information System (INIS)

    Senol, Aynur

    2015-01-01

    Highlights: • A new polynomial vapor pressure approach for pure solvents is presented. • Solvation models reproduce the vapor pressure data within a 4% mean error. • A concentration-basis vapor pressure model is also implemented on relevant systems. • The reliability of existing models was analyzed using log-ratio objective function. - Abstract: A new polynomial vapor pressure approach for pure solvents is presented. The model is incorporated into the LSER (linear solvation energy relation) based solvation model framework and checked for consistency in reproducing experimental vapor pressures of salt-containing solvent systems. The developed two structural forms of the generalized solvation model (Senol, 2013) provide a relatively accurate description of the salting effect on vapor pressure of (solvent + salt) systems. The equilibrium data spanning vapor pressures of eighteen (solvent + salt) and three (solvent (1) + solvent (2) + salt) systems have been subjected to establish the basis for the model reliability analysis using a log-ratio objective function. The examined vapor pressure relations reproduce the observed performance relatively accurately, yielding the overall design factors of 1.084, 1.091 and 1.052 for the integrated property-basis solvation model (USMIP), reduced property-basis solvation model and concentration-dependent model, respectively. Both the integrated property-basis and reduced property-basis solvation models were able to simulate satisfactorily the vapor pressure data of a binary solvent mixture involving a salt, yielding an overall mean error of 5.2%

  9. Energy modelling and capacity building

    International Nuclear Information System (INIS)

    2005-01-01

    The Planning and Economic Studies Section of the IAEA's Department of Nuclear Energy is focusing on building analytical capacity in MS for energy-environmental-economic assessments and for the elaboration of sustainable energy strategies. It offers a variety of analytical models specifically designed for use in developing countries for (i) evaluating alternative energy strategies; (ii) assessing environmental, economic and financial impacts of energy options; (iii) assessing infrastructure needs; (iv) evaluating regional development possibilities and energy trade; (v) assessing the role of nuclear power in addressing priority issues (climate change, energy security, etc.). These models can be used for analysing energy or electricity systems, and to assess possible implications of different energy, environmental or financial policies that affect the energy sector and energy systems. The models vary in complexity and data requirements, and so can be adapted to the available data, statistics and analytical needs of different countries. These models are constantly updated to reflect changes in the real world and in the concerns that drive energy system choices. They can provide thoughtfully informed choices for policy makers over a broader range of circumstances and interests. For example, they can readily reflect the workings of competitive energy and electricity markets, and cover such topics as external costs. The IAEA further offers training in the use of these models and -just as important- in the interpretation and critical evaluation of results. Training of national teams to develop national competence over the full spectrum of models, is a high priority. The IAEA maintains a broad spectrum of databanks relevant to energy, economic and environmental analysis in MS, and make these data available to analysts in MS for use in their own analytical work. The Reference Technology Data Base (RTDB) and the Reference Data Series (RDS-1) are the major vehicles by which we

  10. Improvements to the APBS biomolecular solvation software suite.

    Science.gov (United States)

    Jurrus, Elizabeth; Engel, Dave; Star, Keith; Monson, Kyle; Brandi, Juan; Felberg, Lisa E; Brookes, David H; Wilson, Leighton; Chen, Jiahui; Liles, Karina; Chun, Minju; Li, Peter; Gohara, David W; Dolinsky, Todd; Konecny, Robert; Koes, David R; Nielsen, Jens Erik; Head-Gordon, Teresa; Geng, Weihua; Krasny, Robert; Wei, Guo-Wei; Holst, Michael J; McCammon, J Andrew; Baker, Nathan A

    2018-01-01

    The Adaptive Poisson-Boltzmann Solver (APBS) software was developed to solve the equations of continuum electrostatics for large biomolecular assemblages that have provided impact in the study of a broad range of chemical, biological, and biomedical applications. APBS addresses the three key technology challenges for understanding solvation and electrostatics in biomedical applications: accurate and efficient models for biomolecular solvation and electrostatics, robust and scalable software for applying those theories to biomolecular systems, and mechanisms for sharing and analyzing biomolecular electrostatics data in the scientific community. To address new research applications and advancing computational capabilities, we have continually updated APBS and its suite of accompanying software since its release in 2001. In this article, we discuss the models and capabilities that have recently been implemented within the APBS software package including a Poisson-Boltzmann analytical and a semi-analytical solver, an optimized boundary element solver, a geometry-based geometric flow solvation model, a graph theory-based algorithm for determining pK a values, and an improved web-based visualization tool for viewing electrostatics. © 2017 The Protein Society.

  11. Solvation of carbonaceous molecules by para-H{sub 2} and ortho-D{sub 2} clusters. I. Polycyclic aromatic hydrocarbons

    Energy Technology Data Exchange (ETDEWEB)

    Calvo, F., E-mail: florent.calvo@univ-grenoble-alpes.fr [Univ. Grenoble Alpes, LIPHY, F-38000 Grenoble, France and CNRS, LIPHY, F-38000 Grenoble (France); Yurtsever, E. [Koç University, Rumelifeneriyolu, Sariyer, Istanbul 34450 (Turkey)

    2016-06-14

    This work theoretically examines the progressive coating of planar polycyclic aromatic hydrocarbon (PAH) molecules ranging from benzene to circumcoronene (C{sub 54}H{sub 18}) by para-hydrogen and ortho-deuterium. The coarse-grained Silvera-Goldman potential has been extended to model the interactions between hydrogen molecules and individual atoms of the PAH and parametrized against quantum chemical calculations for benzene-H{sub 2}. Path-integral molecular dynamics simulations at 2 K were performed for increasingly large amounts of hydrogen coating the PAH up to the first solvation shell and beyond. From the simulations, various properties were determined such as the size of the first shell and its thickness as well as the solvation energy. The degree of delocalization was notably quantified from an energy landscape perspective, by monitoring the fluctuations among inherent structures sampled by the trajectories. Our results generally demonstrate a high degree of localization owing to relatively strong interactions between hydrogen and the PAH, and qualitatively minor isotopic effects. In the limit of large hydrogen amounts, the shell size and solvation energy both follow approximate linear relations with the numbers of carbon and hydrogen in the PAH.

  12. 1 SUPPLEMENTARY INFORMATION Nonpolar Solvation Dynamics ...

    Indian Academy of Sciences (India)

    IITP

    . S. NP. ( t. ) ( )t. SNeqm. NP. (a). (b). Figure S2. (a) Nonequilibrium solvation response functions calculated after averaging over different number of nonequilibrium trajectories. The response function converges after averaging over more than ...

  13. Rapid Energy Modeling Workflow Demonstration

    Science.gov (United States)

    2013-10-31

    trail at AutodeskVasari.com Considered a lightweight version of Revit for energy modeling and analysis Many capabilities are in process of...Journal of Hospitality & Tourism Research 32(1):3-21. DOD (2005) Energy Managers Handbook. Retrieved from www.wbdg.org/ccb/DOD/DOD4/dodemhb.pdf

  14. Macroeconomic models and energy transition

    International Nuclear Information System (INIS)

    Douillard, Pierre; Le Hir, Boris; Epaulard, Anne

    2016-02-01

    As a new policy for energy transition has just been adopted, several questions emerge about the best way to reduce CO 2 emissions, about policies which enable this reduction, and about their costs and opportunities. This note discusses the contribution macro-economic models may have in this respect, notably in the definition of policies which trigger behaviour changes, and those which support energy transition. The authors first discuss the stakes of the assessment of energy transition, and then describe macro-economic models which can be used for such an assessment, give and comment some results of simulations performed for France by using four of these models (Mesange, Numesis, ThreeME, and Imaclim-R France). The authors finally draw lessons about the way to use these models and to interpret their results within the frame of energy transition

  15. Solvated electron structure in glassy matrices

    International Nuclear Information System (INIS)

    Kevan, L.

    1981-01-01

    Current knowledge of the detailed geometrical structure of solvated electrons in aqueous and organic media is summarized. The geometry of solvated electrons in glassy methanol, ethanol, and 2-methyltetrahydrofuran is discussed. Advanced electron magnetic resonance methods and development of new methods of analysis of electron spin echo modulation patterns, second moment line shapes, and forbidden photon spin-flip transitions for paramagnetic species in these disordered systems are discussed. 66 references are cited

  16. Vacuum energy from noncommutative models

    Science.gov (United States)

    Mignemi, S.; Samsarov, A.

    2018-04-01

    The vacuum energy is computed for a scalar field in a noncommutative background in several models of noncommutative geometry. One may expect that the noncommutativity introduces a natural cutoff on the ultraviolet divergences of field theory. Our calculations show however that this depends on the particular model considered: in some cases the divergences are suppressed and the vacuum energy is only logarithmically divergent, in other cases they are stronger than in the commutative theory.

  17. Ionic Liquids: Radiation Chemistry, Solvation Dynamics and Reactivity Patterns

    International Nuclear Information System (INIS)

    Wishart, J.F.

    2008-01-01

    Ionic liquids (ILs) are a rapidly expanding family of condensed-phase media with important applications in energy production, nuclear fuel and waste processing, improving the efficiency and safety of industrial chemical processes, and pollution prevention. ILs are generally nonvolatile, noncombustible, highly conductive, recyclable and capable of dissolving a wide variety of materials. They are finding new uses in chemical synthesis, catalysis, separations chemistry, electrochemistry and other areas. Ionic liquids have dramatically different properties compared to conventional molecular solvents, and they provide a new and unusual environment to test our theoretical understanding of charge transfer and other reactions. We are interested in how IL properties influence physical and dynamical processes that determine the stability and lifetimes of reactive intermediates and thereby affect the courses of chemical reactions and product distributions. Successful use of ionic liquids in radiation-filled environments, where their safety advantages could be significant, requires an understanding of ionic liquid radiation chemistry. For example, characterizing the primary steps of IL radiolysis will reveal radiolytic degradation pathways and suggest ways to prevent them or mitigate their effects on the properties of the material. An understanding of ionic liquid radiation chemistry will also facilitate pulse radiolysis studies of general chemical reactivity in ILs, which will aid in the development of applications listed above. Very early in our radiolysis studies it became evident that slow solvation dynamics of the excess electron in ILs (which vary over a wide viscosity range) increases the importance of pre-solvated electron reactivity and consequently alters product distributions. Parallel studies of IL solvation phenomena using coumarin-153 dynamic Stokes shifts and polarization anisotropy decay rates are done to compare with electron solvation studies and to evaluate

  18. IONIC LIQUIDS: RADIATION CHEMISTRY, SOLVATION DYNAMICS AND REACTIVITY PATTERNS

    International Nuclear Information System (INIS)

    WISHART, J.F.

    2007-01-01

    energy production, nuclear fuel and waste processing, improving the efficiency and safety of industrial chemical processes, and pollution prevention. ILs are generally nonvolatile, noncombustible, highly conductive, recyclable and capable of dissolving a wide variety of materials. They are finding new uses in chemical synthesis, catalysis, separations chemistry, electrochemistry and other areas. Ionic liquids have dramatically different properties compared to conventional molecular solvents, and they provide a new and unusual environment to test our theoretical understanding of charge transfer and other reactions. We are interested in how IL properties influence physical and dynamical processes that determine the stability and lifetimes of reactive intermediates and thereby affect the courses of chemical reactions and product distributions. Successful use of ionic liquids in radiation-filled environments, where their safety advantages could be significant, requires an understanding of ionic liquid radiation chemistry. For example, characterizing the primary steps of IL radiolysis will reveal radiolytic degradation pathways and suggest ways to prevent them or mitigate their effects on the properties of the material. An understanding of ionic liquid radiation chemistry will also facilitate pulse radiolysis studies of general chemical reactivity in ILs, which will aid in the development of applications listed above. Very early in our radiolysis studies it became evident that slow solvation dynamics of the excess electron in ILs (which vary over a wide viscosity range) increases the importance of pre-solvated electron reactivity and consequently alters product distributions. Parallel studies of IL solvation phenomena using coumarin-153 dynamic Stokes shifts and polarization anisotropy decay rates are done to compare with electron solvation studies and to evaluate the influence of ILs on charge transport processes. Methods. Picosecond pulse radiolysis studies at BNL

  19. Modeling renewable energy company risk

    International Nuclear Information System (INIS)

    Sadorsky, Perry

    2012-01-01

    The renewable energy sector is one of the fastest growing components of the energy industry and along with this increased demand for renewable energy there has been an increase in investing and financing activities. The tradeoff between risk and return in the renewable energy sector is, however, precarious. Renewable energy companies are often among the riskiest types of companies to invest in and for this reason it is necessary to have a good understanding of the risk factors. This paper uses a variable beta model to investigate the determinants of renewable energy company risk. The empirical results show that company sales growth has a negative impact on company risk while oil price increases have a positive impact on company risk. When oil price returns are positive and moderate, increases in sales growth can offset the impact of oil price returns and this leads to lower systematic risk.

  20. Energy-economic policy modeling

    Science.gov (United States)

    Sanstad, Alan H.

    2018-01-01

    Computational models based on economic principles and methods are powerful tools for understanding and analyzing problems in energy and the environment and for designing policies to address them. Among their other features, some current models of this type incorporate information on sustainable energy technologies and can be used to examine their potential role in addressing the problem of global climate change. The underlying principles and the characteristics of the models are summarized, and examples of this class of model and their applications are presented. Modeling epistemology and related issues are discussed, as well as critiques of the models. The paper concludes with remarks on the evolution of the models and possibilities for their continued development.

  1. Improving accuracy of electrochemical capacitance and solvation energetics in first-principles calculations

    Science.gov (United States)

    Sundararaman, Ravishankar; Letchworth-Weaver, Kendra; Schwarz, Kathleen A.

    2018-04-01

    Reliable first-principles calculations of electrochemical processes require accurate prediction of the interfacial capacitance, a challenge for current computationally efficient continuum solvation methodologies. We develop a model for the double layer of a metallic electrode that reproduces the features of the experimental capacitance of Ag(100) in a non-adsorbing, aqueous electrolyte, including a broad hump in the capacitance near the potential of zero charge and a dip in the capacitance under conditions of low ionic strength. Using this model, we identify the necessary characteristics of a solvation model suitable for first-principles electrochemistry of metal surfaces in non-adsorbing, aqueous electrolytes: dielectric and ionic nonlinearity, and a dielectric-only region at the interface. The dielectric nonlinearity, caused by the saturation of dipole rotational response in water, creates the capacitance hump, while ionic nonlinearity, caused by the compactness of the diffuse layer, generates the capacitance dip seen at low ionic strength. We show that none of the previously developed solvation models simultaneously meet all these criteria. We design the nonlinear electrochemical soft-sphere solvation model which both captures the capacitance features observed experimentally and serves as a general-purpose continuum solvation model.

  2. Preferential Solvation of Silver (I) Bromate in Methanol-Dimethylsulfoxide Mixtures

    Science.gov (United States)

    Janardhanan, S.; Kalidas, C.

    1984-06-01

    The solubiltiy of silver bromate, the Gibbs transfer energy of Ag+ and BrO3- and the solvent transport number in methanol-dimethyl sulfoxide mixtures are reported. The solubility of silver bromate increases with addition of DMSO. The Gibbs energy of transfer of the silver ion (based on the ferrocene reference method) decreases, while that of the bromate ion becomes slightly negative with the addition of DMSO. The solvent transport number A passes through a maximum (⊿ = 1.0 at XDMSO = 0.65. From these results, it is concluded that the silver ion is preferentially solvated by DMSO whereas the bromate ion shows no preferential solvation.

  3. Comparison of solvation dynamics of electrons in four polyols

    Energy Technology Data Exchange (ETDEWEB)

    Lampre, I.; Pernot, P.; Bonin, J. [Laboratoire de Chimie Physique/ELYSE, Universite Paris-Sud 11, UMR 8000, Bat. 349, Orsay F-91405 (France); CNRS, Orsay F-91405 (France); Mostafavi, M. [Laboratoire de Chimie Physique/ELYSE, Universite Paris-Sud 11, UMR 8000, Bat. 349, Orsay F-91405 (France); CNRS, Orsay F-91405 (France)], E-mail: mehran.mostafavi@lcp.u-psud.fr

    2008-10-15

    Using pump-probe transient absorption spectroscopy, we studied the solvation dynamics of the electron in liquid polyalcohols: ethane-1,2-diol, propane-1,2-diol, propane-1,3-diol and propane-1,2,3-triol. Time-resolved absorption spectra ranging from 440 to 720 nm were measured. Our study shows that the excess electron in the diols presents an intense and wide absorption band in the visible and near-IR spectral domain at early time after two-photon ionization of the neat solvent. Then, for the first tens of picoseconds, the electron spectrum shifts toward the blue domain and its bandwidth decreases as the red part of the initial spectrum rapidly drops, while the blue part hardly evolves. In contrast, in the triol, the absorption spectrum of the electron is early situated in the visible range after the pump pulse and then solely evolves in the red part. The Bayesian data analysis of the observed picosecond solvation dynamics with different models is in favor of a heterogeneous continuous relaxation. That is corroborated by the analogy between the change in the absorption band with increasing time or decreasing temperature. That tends to indicate a similar organization disorder of the solvent. Moreover, the electron solvation dynamics is very fast in propane-1,2,3-triol despite its high viscosity and highlight the role of the OH-group in that process.

  4. Ionic liquids: radiation chemistry, solvation dynamics and reactivity patterns

    International Nuclear Information System (INIS)

    Wishart, J.F.; Funston, A.M.; Szreder, T.

    2006-01-01

    Ionic liquids (ILs) are a rapidly expanding family of condensed-phase media with important applications in energy production, nuclear fuel and waste processing, improving the efficiency and safety of industrial chemical processes, and pollution prevention. ILs are nonvolatile, noncombustible, highly conductive, recyclable and capable of dissolving a wide variety of materials. They are finding new uses in chemical synthesis, catalysis, separations chemistry, electrochemistry and other areas. Ionic liquids have dramatically different properties compared to conventional molecular solvents, and they provide a new and unusual environment to test our theoretical understanding of charge transfer and other reactions. We are interested in how IL properties influence physical and dynamical processes that determine the stability and lifetimes of reactive intermediates and thereby affect the courses of chemical reactions and product distributions. Successful use of ionic liquids in radiation-filled environments, where their safety advantages could be significant, requires an understanding of ionic liquid radiation chemistry. For example, characterizing the primary steps of IL radiolysis will reveal radiolytic degradation pathways and suggest ways to prevent them or mitigate their effects on the properties of the material. An understanding of ionic liquid radiation chemistry will also facilitate pulse radiolysis studies of general chemical reactivity in ILs, which will aid in the development of energy production, chemical industry and environmental applications. Pulse radiolysis of [R 4 N][NTf 2 ] [R 4 N][N(CN) 2 ], and [R 4 P][N(CN) 2 ] ionic liquids produces solvated electrons that absorb over a broad range in the near infrared and persisting for hundreds of nanoseconds. Systematic cation variation shows that solvated electron's spectroscopic properties depend strongly on the lattice structure of the ionic liquid. Very early in our radiolysis studies it became evident that

  5. MTS-MD of Biomolecules Steered with 3D-RISM-KH Mean Solvation Forces Accelerated with Generalized Solvation Force Extrapolation.

    Science.gov (United States)

    Omelyan, Igor; Kovalenko, Andriy

    2015-04-14

    We developed a generalized solvation force extrapolation (GSFE) approach to speed up multiple time step molecular dynamics (MTS-MD) of biomolecules steered with mean solvation forces obtained from the 3D-RISM-KH molecular theory of solvation (three-dimensional reference interaction site model with the Kovalenko-Hirata closure). GSFE is based on a set of techniques including the non-Eckart-like transformation of coordinate space separately for each solute atom, extension of the force-coordinate pair basis set followed by selection of the best subset, balancing the normal equations by modified least-squares minimization of deviations, and incremental increase of outer time step in motion integration. Mean solvation forces acting on the biomolecule atoms in conformations at successive inner time steps are extrapolated using a relatively small number of best (closest) solute atomic coordinates and corresponding mean solvation forces obtained at previous outer time steps by converging the 3D-RISM-KH integral equations. The MTS-MD evolution steered with GSFE of 3D-RISM-KH mean solvation forces is efficiently stabilized with our optimized isokinetic Nosé-Hoover chain (OIN) thermostat. We validated the hybrid MTS-MD/OIN/GSFE/3D-RISM-KH integrator on solvated organic and biomolecules of different stiffness and complexity: asphaltene dimer in toluene solvent, hydrated alanine dipeptide, miniprotein 1L2Y, and protein G. The GSFE accuracy and the OIN efficiency allowed us to enlarge outer time steps up to huge values of 1-4 ps while accurately reproducing conformational properties. Quasidynamics steered with 3D-RISM-KH mean solvation forces achieves time scale compression of conformational changes coupled with solvent exchange, resulting in further significant acceleration of protein conformational sampling with respect to real time dynamics. Overall, this provided a 50- to 1000-fold effective speedup of conformational sampling for these systems, compared to conventional MD

  6. Ion-specific weak adsorption of salts and water/octanol transfer free energy of a model amphiphilic hexapeptide.

    Science.gov (United States)

    Déjugnat, Christophe; Dufrêche, Jean-François; Zemb, Thomas

    2011-04-21

    An amphiphilic hexapeptide has been used as a model to quantify how specific ion effects induced by addition of four salts tune the hydrophilic/hydrophobic balance and induce temperature-dependant coacervate formation from aqueous solution. The hexapeptide chosen is present as a dimer with low transfer energy from water to octanol. Taking sodium chloride as the reference state in the Hofmeister scale, we identify water activity effects and therefore measure the free energy of transfer from water to octanol and separately the free energy associated to the adsorption of chaotropic ions or the desorption of kosmotropic ions for the same amphiphilic peptide. These effects have the same order of magnitude: therefore, both energies of solvation as well as transfer into octanol strongly depend on the nature of the electrolytes used to formulate any buffer. Model peptides could be used on separation processes based on criteria linked to "Hofmeister" but different from volume and valency.

  7. Role of trapped and solvated electrons in Ps formation

    International Nuclear Information System (INIS)

    Stepanov, S.V.; Byakov, V.M.; Mikhin, K.V.; He, C.; Hirade, T.

    2005-01-01

    Role of trapped and solvated electrons in Ps formation is discussed. Combination of thermalized positron with such electrons is possible from the view point of the energy balance and may results in Ps formation. This process proceeds during all e = lifetime matter. Fitting of raw experimental e + -e - annihilation spectra has to be based on an adequate physical input, which often leads to necessity of nonexponential deconvolution of the spectra. We have interpreted the Ps formation data in polyethylene, ethylene-methylmethacrylate and polymethylmethacrylate in dark and in light vs. tome of the measurement and temperature. parameters characterized accumulation of trapped electrons and their recombination with counter ions and positrons are obtained. (author)

  8. Model of Nordic energy market

    International Nuclear Information System (INIS)

    Gjelsvik, E.; Johnsen, T.; Mysen, H.T.

    1992-01-01

    Simulation results are given of the consumption of electricity and oil in Denmark, Norway and Sweden based on the demand section of a Nordic energy market model which is in the process of being developed in Oslo under the auspices of the Nordic Council of Ministers. The model incorporates supply, and trade between countries so that it can be analyzed how trading can contribute to goals within energy and environmental policies and to cost effective activities aimed at reducing pollution. The article deals in some detail with the subject of how taxation on carbon dioxide emission can influence pollution abatement and with energy consumption development within individual sectors in individual Northern countries. The model of energy demand is described with emphasis on the individual sectors of industry, transport, service and private households. Simulation results giving the effects of energy consumption and increased taxation on fossil fuels are given. On this background the consequences of the adaption of power plants is discussed and a sketch is given of a Nordic electric power market incorporating trading. (AB) (15 refs.)

  9. Theoretical-experimental study of the solvation enthalpy of acetone in dilute aqueous solution

    International Nuclear Information System (INIS)

    Arroyo, S. Tolosa; Martin, J.A. Sanson; Garcia, A. Hidalgo

    2005-01-01

    The present paper describes molecular dynamics simulations of aqueous solutions at infinite dilution with acetone as solute. Lennard-Jones with electrostatic term (12-6-1 potentials) were employed to describe the solute-solvent interactions. The Morokuma decomposition scheme of ab initio interaction energies at the SCF level and the ESIE charges on the solute atoms were used to reproduce the exchange and Coulomb electrostatic contributions of the solute-water interaction potential. Some extensions, such as including the dispersion component evaluated at MP2 level, were added to the traditional calculation procedures in order to improve the results of the solvation enthalpy. The results obtained with the EX-DIS-ES model were compared with the experimental calorimetry values, the observed agreement being acceptable

  10. Energy-Water Modeling and Analysis | Energy Analysis | NREL

    Science.gov (United States)

    Generation (ReEDS Model Analysis) U.S. Energy Sector Vulnerabilities to Climate Change and Extreme Weather Modeling and Analysis Energy-Water Modeling and Analysis NREL's energy-water modeling and analysis vulnerabilities from various factors, including water. Example Projects Renewable Electricity Futures Study

  11. Energy security, energy modelling and uncertainty

    Energy Technology Data Exchange (ETDEWEB)

    Markandya, Anil [Basque Centre for Climate Change (Spain); University of Bath (United Kingdom); Pemberton, Malcolm [University College London (United Kingdom)

    2010-04-15

    The paper develops a framework to analyze energy security in an expected utility framework, where there is a risk of disruption of imported energy. The analysis shows the importance of an energy tax as a tool in maximizing expected utility, and how the level of that tax varies according to the key parameters of the system: risk aversion, probability of disruption, demand elasticity and cost of disruption. (author)

  12. Energy security, energy modelling and uncertainty

    International Nuclear Information System (INIS)

    Markandya, Anil; Pemberton, Malcolm

    2010-01-01

    The paper develops a framework to analyze energy security in an expected utility framework, where there is a risk of disruption of imported energy. The analysis shows the importance of an energy tax as a tool in maximizing expected utility, and how the level of that tax varies according to the key parameters of the system: risk aversion, probability of disruption, demand elasticity and cost of disruption. (author)

  13. Ultraviolet complete dark energy model

    Science.gov (United States)

    Narain, Gaurav; Li, Tianjun

    2018-04-01

    We consider a local phenomenological model to explain a nonlocal gravity scenario which has been proposed to address dark energy issues. This nonlocal gravity action has been seen to fit the data as well as Λ -CDM and therefore demands a more fundamental local treatment. The induced gravity model coupled with higher-derivative gravity is exploited for this proposal, as this perturbatively renormalizable model has a well-defined ultraviolet (UV) description where ghosts are evaded. We consider a generalized version of this model where we consider two coupled scalar fields and their nonminimal coupling with gravity. In this simple model, one of the scalar field acquires a vacuum expectation value (VEV), thereby inducing a mass for one of the scalar fields and generating Newton's constant. The induced mass however is seen to be always above the running energy scale thereby leading to its decoupling. The residual theory after decoupling becomes a platform for driving the accelerated expansion under certain conditions. Integrating out the residual scalar generates a nonlocal gravity action. The leading term of which is the nonlocal gravity action used to fit the data of dark energy.

  14. The geothermal energy, a model energy

    International Nuclear Information System (INIS)

    2004-11-01

    This book, largely illustrated by photos maps and schemes, takes stock on the knowledge on the geothermal energy, the low and high energy applications and the evolutions. Examples describe the french context and the channels of heat and electric power production. (A.L.B.)

  15. Analysis of biomolecular solvation sites by 3D-RISM theory.

    Science.gov (United States)

    Sindhikara, Daniel J; Hirata, Fumio

    2013-06-06

    We derive, implement, and apply equilibrium solvation site analysis for biomolecules. Our method utilizes 3D-RISM calculations to quickly obtain equilibrium solvent distributions without either necessity of simulation or limits of solvent sampling. Our analysis of these distributions extracts highest likelihood poses of solvent as well as localized entropies, enthalpies, and solvation free energies. We demonstrate our method on a structure of HIV-1 protease where excellent structural and thermodynamic data are available for comparison. Our results, obtained within minutes, show systematic agreement with available experimental data. Further, our results are in good agreement with established simulation-based solvent analysis methods. This method can be used not only for visual analysis of active site solvation but also for virtual screening methods and experimental refinement.

  16. Energy Model of Neuron Activation.

    Science.gov (United States)

    Romanyshyn, Yuriy; Smerdov, Andriy; Petrytska, Svitlana

    2017-02-01

    On the basis of the neurophysiological strength-duration (amplitude-duration) curve of neuron activation (which relates the threshold amplitude of a rectangular current pulse of neuron activation to the pulse duration), as well as with the use of activation energy constraint (the threshold curve corresponds to the energy threshold of neuron activation by a rectangular current pulse), an energy model of neuron activation by a single current pulse has been constructed. The constructed model of activation, which determines its spectral properties, is a bandpass filter. Under the condition of minimum-phase feature of the neuron activation model, on the basis of Hilbert transform, the possibilities of phase-frequency response calculation from its amplitude-frequency response have been considered. Approximation to the amplitude-frequency response by the response of the Butterworth filter of the first order, as well as obtaining the pulse response corresponding to this approximation, give us the possibility of analyzing the efficiency of activating current pulses of various shapes, including analysis in accordance with the energy constraint.

  17. Energy technologies and energy efficiency in economic modelling

    DEFF Research Database (Denmark)

    Klinge Jacobsen, Henrik

    1998-01-01

    This paper discusses different approaches to incorporating energy technologies and technological development in energy-economic models. Technological development is a very important issue in long-term energy demand projections and in environmental analyses. Different assumptions on technological ...... of renewable energy and especially wind power will increase the rate of efficiency improvement. A technologically based model in this case indirectly makes the energy efficiency endogenous in the aggregate energy-economy model....... technological development. This paper examines the effect on aggregate energy efficiency of using technological models to describe a number of specific technologies and of incorporating these models in an economic model. Different effects from the technology representation are illustrated. Vintage effects...... illustrates the dependence of average efficiencies and productivity on capacity utilisation rates. In the long run regulation induced by environmental policies are also very important for the improvement of aggregate energy efficiency in the energy supply sector. A Danish policy to increase the share...

  18. Solvation of decane and benzene in mixtures of 1-octanol and N, N-dimethylformamide

    Science.gov (United States)

    Kustov, A. V.; Smirnova, N. L.

    2016-09-01

    The heats of dissolution of decane and benzene in a model system of octanol-1 (OctOH) and N, N-dimethylformamide (DMF) at 308 K are measured using a variable temperature calorimeter equipped with an isothermal shell. Standard enthalpies are determined and standard heat capacities of dissolution in the temperature range of 298-318 K are calculated using data obtained in [1, 2]. The state of hydrocarbon molecules in a binary mixture is studied in terms of the enhanced coordination model (ECM). Benzene is shown to be preferentially solvated by DMF over the range of physiological temperatures. The solvation shell of decane is found to be strongly enriched with 1-octanol. It is obvious that although both hydrocarbons are nonpolar, the presence of the aromatic π-system in benzene leads to drastic differences in their solvation in a lipid-protein medium.

  19. Solvated Positron Chemistry. Competitive Positron Reactions with Halide Ions in Water

    DEFF Research Database (Denmark)

    Christensen, Palle; Pedersen, Niels Jørgen; Andersen, J. R.

    1979-01-01

    It is shown by means of the angular correlation technique that the binding of positrons to halides is strongly influenced by solvation effects. For aqueous solutions we find increasing values for the binding energies between the halide and the positron with increasing mass of the halide...

  20. Octanol-Water Partition Coefficient from 3D-RISM-KH Molecular Theory of Solvation with Partial Molar Volume Correction.

    Science.gov (United States)

    Huang, WenJuan; Blinov, Nikolay; Kovalenko, Andriy

    2015-04-30

    The octanol-water partition coefficient is an important physical-chemical characteristic widely used to describe hydrophobic/hydrophilic properties of chemical compounds. The partition coefficient is related to the transfer free energy of a compound from water to octanol. Here, we introduce a new protocol for prediction of the partition coefficient based on the statistical-mechanical, 3D-RISM-KH molecular theory of solvation. It was shown recently that with the compound-solvent correlation functions obtained from the 3D-RISM-KH molecular theory of solvation, the free energy functional supplemented with the correction linearly related to the partial molar volume obtained from the Kirkwood-Buff/3D-RISM theory, also called the "universal correction" (UC), provides accurate prediction of the hydration free energy of small compounds, compared to explicit solvent molecular dynamics [ Palmer , D. S. ; J. Phys.: Condens. Matter 2010 , 22 , 492101 ]. Here we report that with the UC reparametrized accordingly this theory also provides an excellent agreement with the experimental data for the solvation free energy in nonpolar solvent (1-octanol) and so accurately predicts the octanol-water partition coefficient. The performance of the Kovalenko-Hirata (KH) and Gaussian fluctuation (GF) functionals of the solvation free energy, with and without UC, is tested on a large library of small compounds with diverse functional groups. The best agreement with the experimental data for octanol-water partition coefficients is obtained with the KH-UC solvation free energy functional.

  1. Partial solvation parameters and LSER molecular descriptors

    International Nuclear Information System (INIS)

    Panayiotou, Costas

    2012-01-01

    Graphical abstract: The one-to-one correspondence of LSER molecular descriptors and partial solvation parameters (PSPs) for propionic acid. Highlights: ► Quantum-mechanics based development of a new QSPR predictive method. ► One-to-one correspondence of partial solvation parameters and LSER molecular descriptors. ► Development of alternative routes for the determination of partial solvation parameters and solubility parameters. ► Expansion and enhancement of solubility parameter approach. - Abstract: The partial solvation parameters (PSP) have been defined recently, on the basis of the insight derived from modern quantum chemical calculations, in an effort to overcome some of the inherent restrictions of the original definition of solubility parameter and expand its range of applications. The present work continues along these lines and introduces two new solvation parameters, the van der Waals and the polarity/refractivity ones, which may replace both of the former dispersion and polar PSPs. Thus, one may use either the former scheme of PSPs (dispersion, polar, acidic, and basic) or, equivalently, the new scheme (van der Waals, polarity/refractivity, acidic, basic). The new definitions are made in a simple and straightforward manner and, thus, the strength and appeal of the widely accepted concept of solubility parameter is preserved. The inter-relations of the various PSPs are critically discussed and their values are tabulated for a variety of common substances. The advantage of the new scheme of PSPs is the bridge that makes with the corresponding Abraham’s LSER descriptors. With this bridge, one may exchange information between PSPs, LSER experimental scales, and quantum mechanics calculations such as via the COSMO-RS theory. The proposed scheme is a predictive one and it is applicable to, both, homo-solvated and hetero-solvated compounds. The new scheme is tested for the calculation of activity coefficients at infinite dilution, for octanol

  2. Corrosion Thermodynamics of Magnesium and Alloys from First Principles as a Function of Solvation

    Science.gov (United States)

    Limmer, Krista; Williams, Kristen; Andzelm, Jan

    Thermodynamics of corrosion processes occurring on magnesium surfaces, such as hydrogen evolution and water dissociation, have been examined with density functional theory (DFT) to evaluate the effect of impurities and dilute alloying additions. The modeling of corrosion thermodynamics requires examination of species in a variety of chemical and electronic states in order to accurately represent the complex electrochemical corrosion process. In this study, DFT calculations for magnesium corrosion thermodynamics were performed with two DFT codes (VASP and DMol3), with multiple exchange-correlation functionals for chemical accuracy, as well as with various levels of implicit and explicit solvation for surfaces and solvated ions. The accuracy of the first principles calculations has been validated against Pourbaix diagrams constructed from solid, gas and solvated charged ion calculations. For aqueous corrosion, it is shown that a well parameterized implicit solvent is capable of accurately representing all but the first coordinating layer of explicit water for charged ions.

  3. Evaluating energy efficiency policies with energy-economy models

    NARCIS (Netherlands)

    Mundaca, L.; Neij, L.; Worrell, E.; McNeil, M.

    2010-01-01

    The growing complexities of energy systems, environmental problems, and technology markets are driving and testing most energy-economy models to their limits. To further advance bottom-up models from a multidisciplinary energy efficiency policy evaluation perspective, we review and critically

  4. Evaluating Energy Efficiency Policies with Energy-Economy Models

    Energy Technology Data Exchange (ETDEWEB)

    Mundaca, Luis; Neij, Lena; Worrell, Ernst; McNeil, Michael A.

    2010-08-01

    The growing complexities of energy systems, environmental problems and technology markets are driving and testing most energy-economy models to their limits. To further advance bottom-up models from a multidisciplinary energy efficiency policy evaluation perspective, we review and critically analyse bottom-up energy-economy models and corresponding evaluation studies on energy efficiency policies to induce technological change. We use the household sector as a case study. Our analysis focuses on decision frameworks for technology choice, type of evaluation being carried out, treatment of market and behavioural failures, evaluated policy instruments, and key determinants used to mimic policy instruments. Although the review confirms criticism related to energy-economy models (e.g. unrealistic representation of decision-making by consumers when choosing technologies), they provide valuable guidance for policy evaluation related to energy efficiency. Different areas to further advance models remain open, particularly related to modelling issues, techno-economic and environmental aspects, behavioural determinants, and policy considerations.

  5. Preferential solvation and solvation shell composition of free base and protonated 5, 10, 15, 20-tetrakis(4-sulfonatophenyl)porphyrin in aqueous organic mixed solvents

    Science.gov (United States)

    Farajtabar, Ali; Jaberi, Fatemeh; Gharib, Farrokh

    2011-12-01

    The solvatochromic properties of the free base and the protonated 5, 10, 15, 20-tetrakis(4-sulfonatophenyl)porphyrin (TPPS) were studied in pure water, methanol, ethanol (protic solvents), dimethylsulfoxide, DMSO, (non-protic solvent), and their corresponding aqueous-organic binary mixed solvents. The correlation of the empirical solvent polarity scale ( ET) values of TPPS with composition of the solvents was analyzed by the solvent exchange model of Bosch and Roses to clarify the preferential solvation of the probe dyes in the binary mixed solvents. The solvation shell composition and the synergistic effects in preferential solvation of the solute dyes were investigated in terms of both solvent-solvent and solute-solvent interactions and also, the local mole fraction of each solvent composition was calculated in cybotactic region of the probe. The effective mole fraction variation may provide significant physico-chemical insights in the microscopic and molecular level of interactions between TPPS species and the solvent components and therefore, can be used to interpret the solvent effect on kinetics and thermodynamics of TPPS. The obtained results from the preferential solvation and solvent-solvent interactions have been successfully applied to explain the variation of equilibrium behavior of protonation of TPPS occurring in aqueous organic mixed solvents of methanol, ethanol and DMSO.

  6. Modelling distributed energy resources in energy service networks

    CERN Document Server

    Acha, Salvador

    2013-01-01

    Focuses on modelling two key infrastructures (natural gas and electrical) in urban energy systems with embedded technologies (cogeneration and electric vehicles) to optimise the operation of natural gas and electrical infrastructures under the presence of distributed energy resources

  7. Structural and dynamical properties of solvated electrons; a study of kinetic spectroscopy using pulse radiolysis

    International Nuclear Information System (INIS)

    Huis, C. van

    1977-01-01

    In this thesis the pulse radiolysis experiments of hexamethyl-phosphortriamide (HMPA), propanol-1, 3-methylpentane and mixtures of propanol-1 and 3-methylpentane are reported. In the pulse radiolysis of HMPA, carried out at room temperature, the high yield of esub(s) - (G=2) and the very high wavelength of the maximum absorption (max= 2200 nm) in the esub(s) - absorption spectrum are explained by considering the aprotic nature and the molecular structure of this compound. In the experiment with propanol-1 (temperature range 93deg-123degK) a temporal shift to lower wavelengths in the time range of 10 s-10 ms is observed. In further experiments biphenyl was used as electron scavenger. It was concluded that after the electron pulse the following sequence of events takes place: 1) electron redistribution in times shorter than 1 s; 2) dipole reorientation during 10 s-10 ms; 3) recombination of a part of the solvated electrons; 4) a reaction of the solvated electrons with the neighbouring propanol-1 molecules. In the experiments with 3-methylpentane at 103deg-113degK an esub(s) - absorption band with third order decay kinetics was observed. This is attributed to geminate recombination. The activation energy of the recombination process was 0.4 eV. The experiments with mixtures of propanol-1 and 3-methylpentane were carried out at 103degK. At low propanol-1 concentrations the build-up at 500 nm obeys first order kinetics, whereas at high concentrations this build-up can be split up into three first order components, as was measured in pure propanol-1. The half-lives of the three components were in the ratio of 1:10:100. In the last chapter theoretical models for the electron redistribution and the matric relaxation are discussed and compared with the experiments

  8. Relaxation dynamics following transition of solvated electrons

    International Nuclear Information System (INIS)

    Barnett, R.B.; Landman, U.; Nitzan, A.

    1989-01-01

    Relaxation dynamics following an electronic transition of an excess solvated electron in clusters and in bulk water is studied using an adiabatic simulation method. In this method the solvent evolves classically and the electron is constrained to a specified state. The coupling between the solvent and the excess electron is evaluated via the quantum expectation value of the electron--water molecule interaction potential. The relaxation following excitation (or deexcitation) is characterized by two time scales: (i) a very fast (/similar to/20--30 fs) one associated with molecular rotations in the first solvation shell about the electron, and (ii) a slower stage (/similar to/200 fs), which is of the order of the longitudinal dielectric relaxation time. The fast relaxation stage exhibits an isotope effect. The spectroscopical consequences of the relaxation dynamics are discussed

  9. Global energy modeling - A biophysical approach

    Energy Technology Data Exchange (ETDEWEB)

    Dale, Michael

    2010-09-15

    This paper contrasts the standard economic approach to energy modelling with energy models using a biophysical approach. Neither of these approaches includes changing energy-returns-on-investment (EROI) due to declining resource quality or the capital intensive nature of renewable energy sources. Both of these factors will become increasingly important in the future. An extension to the biophysical approach is outlined which encompasses a dynamic EROI function that explicitly incorporates technological learning. The model is used to explore several scenarios of long-term future energy supply especially concerning the global transition to renewable energy sources in the quest for a sustainable energy system.

  10. Modelling energy systems for developing countries

    International Nuclear Information System (INIS)

    Urban, F.; Benders, R.M.J.; Moll, H.C.

    2007-01-01

    Developing countries' energy use is rapidly increasing, which affects global climate change and global and regional energy settings. Energy models are helpful for exploring the future of developing and industrialised countries. However, energy systems of developing countries differ from those of industrialised countries, which has consequences for energy modelling. New requirements need to be met by present-day energy models to adequately explore the future of developing countries' energy systems. This paper aims to assess if the main characteristics of developing countries are adequately incorporated in present-day energy models. We first discuss these main characteristics, focusing particularly on developing Asia, and then present a model comparison of 12 selected energy models to test their suitability for developing countries. We conclude that many models are biased towards industrialised countries, neglecting main characteristics of developing countries, e.g. the informal economy, supply shortages, poor performance of the power sector, structural economic change, electrification, traditional bio-fuels, urban-rural divide. To more adequately address the energy systems of developing countries, energy models have to be adjusted and new models have to be built. We therefore indicate how to improve energy models for increasing their suitability for developing countries and give advice on modelling techniques and data requirements

  11. Preferential Solvation of an Asymmetric Redox Molecule

    Energy Technology Data Exchange (ETDEWEB)

    Han, Kee Sung; Rajput, Nav Nidhi; Vijayakumar, M.; Wei, Xiaoliang; Wang, Wei; Hu, Jian Z.; Persson, Kristin A.; Mueller, Karl T.

    2016-12-15

    The fundamental correlations between inter-molecular interactions, solvation structure and functionality of electrolytes are in many cases unknown, particularly for multi-component liquid systems. In this work, we explore such correlations by investigating the complex interplay between solubility and solvation structure for the electrolyte system comprising N-(ferrocenylmethyl)-N,N-dimethyl-N-ethylammonium bistrifluoromethylsulfonimide (Fc1N112-TFSI) dissolved in a ternary carbonate solvent mixture using combined NMR relaxation and computational analyses. Probing the evolution of the solvent-solvent, ion-solvent and ion-ion interactions with an increase in solute concentration provides a molecular level understanding of the solubility limit of the Fc1N112-TFSI system. An increase in solute con-centration leads to pronounced Fc1N112-TFSI contact-ion pair formation by diminishing solvent-solvent and ion-solvent type interactions. At the solubility limit, the precipitation of solute is initiated through agglomeration of contact-ion pairs due to overlapping solvation shells.

  12. Economic modelling of energy services: Rectifying misspecified energy demand functions

    International Nuclear Information System (INIS)

    Hunt, Lester C.; Ryan, David L.

    2015-01-01

    Although it is well known that energy demand is derived, since energy is required not for its own sake but for the energy services it produces – such as heating, lighting, and motive power – energy demand models, both theoretical and empirical, often fail to take account of this feature. In this paper, we highlight the misspecification that results from ignoring this aspect, and its empirical implications – biased estimates of price elasticities and other measures – and provide a relatively simple and empirically practicable way to rectify it, which has a strong theoretical grounding. To do so, we develop an explicit model of consumer behaviour in which utility derives from consumption of energy services rather than from the energy sources that are used to produce them. As we discuss, this approach opens up the possibility of examining many aspects of energy demand in a theoretically sound way that have not previously been considered on a widespread basis, although some existing empirical work could be interpreted as being consistent with this type of specification. While this formulation yields demand equations for energy services rather than for energy or particular energy sources, these are shown to be readily converted, without added complexity, into the standard type of energy demand equation(s) that is (are) typically estimated. The additional terms that the resulting energy demand equations include, compared to those that are typically estimated, highlight the misspecification that is implicit when typical energy demand equations are estimated. A simple solution for dealing with an apparent drawback of this formulation for empirical purposes, namely that information is required on typically unobserved energy efficiency, indicates how energy efficiency can be captured in the model, such as by including exogenous trends and/or including its possible dependence on past energy prices. The approach is illustrated using an empirical example that involves

  13. Influence of temperature and molecular structure on ionic liquid solvation layers.

    Science.gov (United States)

    Wakeham, Deborah; Hayes, Robert; Warr, Gregory G; Atkin, Rob

    2009-04-30

    Atomic force microscopy (AFM) force profiling is used to investigate the structure of adsorbed and solvation layers formed on a mica surface by various room temperature ionic liquids (ILs) ethylammonium nitrate (EAN), ethanolammonium nitrate (EtAN), ethylammonium formate (EAF), propylammonium formate (PAF), ethylmethylammonium formate (EMAF), and dimethylethylammonium formate (DMEAF). At least seven layers are observed for EAN at 14 degrees C (melting point 13 degrees C), decreasing as the temperature is increased to 30 degrees C due to thermal energy disrupting solvophobic forces that lead to segregation of cation alkyl tails from the charged ammonium and nitrate moieties. The number and properties of the solvation layers can also be controlled by introducing an alcohol moiety to the cation's alkyl tail (EtAN), or by replacing the nitrate anion with formate (EAF and PAF), even leading to the detection of distinct cation and anion sublayers. Substitution of primary by secondary or tertiary ammonium cations reduces the number of solvation layers formed, and also weakens the cation layer adsorbed onto mica. The observed solvation and adsorbed layer structures are discussed in terms of the intermolecular cohesive forces within the ILs.

  14. Solvation in atomic liquids: connection between Gaussian field theory and density functional theory

    Directory of Open Access Journals (Sweden)

    V. Sergiievskyi

    2017-12-01

    Full Text Available For the problem of molecular solvation, formulated as a liquid submitted to the external potential field created by a molecular solute of arbitrary shape dissolved in that solvent, we draw a connection between the Gaussian field theory derived by David Chandler [Phys. Rev. E, 1993, 48, 2898] and classical density functional theory. We show that Chandler's results concerning the solvation of a hard core of arbitrary shape can be recovered by either minimising a linearised HNC functional using an auxiliary Lagrange multiplier field to impose a vanishing density inside the core, or by minimising this functional directly outside the core — indeed a simpler procedure. Those equivalent approaches are compared to two other variants of DFT, either in the HNC, or partially linearised HNC approximation, for the solvation of a Lennard-Jones solute of increasing size in a Lennard-Jones solvent. Compared to Monte-Carlo simulations, all those theories give acceptable results for the inhomogeneous solvent structure, but are completely out-of-range for the solvation free-energies. This can be fixed in DFT by adding a hard-sphere bridge correction to the HNC functional.

  15. Solvation thermodynamics of L-cystine, L-tyrosine, and L-leucine in aqueous-electrolyte media

    Science.gov (United States)

    Roy, Sanjay; Guin, Partha Sarathi; Mahali, Kalachand; Dolui, Bijoy Krishna

    2017-12-01

    Solubilities of L-cystine, L-tyrosine, and L-leucine in aqueous NaCl media at 298.15 K have been studied. Indispensable and related solvent parameters such as molar mass, molar volume, etc., were also determined. The results are used to evaluate the standard transfer Gibbs free energy, cavity forming enthalpy of transfer, cavity forming transfer Gibbs free energy and dipole-dipole interaction effects during the course of solvation. Various weak interactions involving solute-solvent or solvent-solvent molecules were characterized in order to find their role on the solvation of these amino acids.

  16. Conductometric determination of solvation numbers of alkali metal cations

    International Nuclear Information System (INIS)

    Fialkov, Yu.Ya.; Gorbachev, V.Yu.; Chumak, V.L.

    1997-01-01

    Theories describing the interrelation of ion mobility with their effective radii in solutions are considered. Possibility of using these theories for determination the solvation numbers n s of some ions is estimated. According to conductometric data values of n s are calculated for alkali metal ions in propylene carbonate. The data obtained are compared with solvation numbers determined with the use of entropies of ions solvation. Change of n s values within temperature range 273.15-323.15 K is considered. Using literature data the effect of crystallographic radii of cations and medium permittivity on the the values of solvation numbers of cations are analyzed. (author)

  17. Molecular Dynamics Simulations on the solvation and interfacial behaviour of hydrophobic species. Applications to the TATB hypothesis and to the liquid/liquid extraction of cations to supercritical CO2

    International Nuclear Information System (INIS)

    Schurhammer, R.

    2001-12-01

    We report molecular dynamics studies on the solvation of charged hydrophobic molecules in pure liquids and at liquid / liquid interfaces. The first part of the thesis deals with the TATB hypothesis according to which the Asφ 4 + (TA + ) and Bφ 4 - (TB - ) ions have the same free energy of solvation in any solvent. The two ions are found to be solvated differently in pure liquids (water, chloroform, acetonitrile) as at a chloroform / water interface. These results are confirmed by free energy calculations and by simulations on iso-volume spherical S + and S - ions, which perfectly meet the TATB criteria. The many methodological tests performed show the importance of (i) the corrected treatment of 'long range interactions' (ii) the precise repartition of atomic charges (iii) the solvent models, especially for water, on the + / - charge discrimination by solvent. In the second part, in relation to the liquid / liquid extraction of cations from water to supercritical CO 2 , we report the behaviour of ions (Cs + , UO 2 2+ , Eu 3+ ), of un-complexed extractants molecules (tri-n-butylphosphate, calixarene), of their complexes with the cations and nitric acid at a preformed chloroform / water interface and during de-mixing simulations which started from a perfectly mixed CO 2 / water solutions. These studies demonstrate the importance of interfacial phenomena, of simulation conditions and acid and extractant concentrations, in assisted ion extraction to supercritical CO 2 . (author)

  18. Negative ion photoelectron spectroscopy of solvated electron cluster anions, (H2O)n- and (NH3)n-

    International Nuclear Information System (INIS)

    Lee, G.H.; Arnold, S.T.; Eaton, J.G; Sarkas, H.W.; Bowen, K.H.; Ludewigt, C.; Haberland, H.

    1991-01-01

    The photodetachment spectra of (H 2 O) - n=2-69 and (NH 3 ) - n=41-1100 have been recorded, and vertical detachment energies (VDEs) were obtained from the spectra. For both systems, the cluster anion VDEs increase smoothly with increasing sizes and most species plot linearly with n -1/3 , extrapolating to a VDE (n = ∞) value which is very close to the photoelectric threshold energy for the corresponding condensed phase solvated electron system. The linear extrapolation of this data to the analogous condensed phase property suggests that these cluster anions are gas phase counterparts to solvated electrons, i.e. they are embryonic forms of hydrated and ammoniated electrons which mature with increasing cluster size toward condensed phase solvated electrons. (orig.)

  19. Negative ion photoelectron spectroscopy of solvated electron cluster anions, (H2O){/n -} and (NH3){/n -}

    Science.gov (United States)

    Lee, G. H.; Arnold, S. T.; Eaton, J. G.; Sarkas, H. W.; Bowen, K. H.; Ludewigt, C.; Haberland, H.

    1991-03-01

    The photodetachment spectra of (H2O){/n =2-69/-} and (NH3){/n =41-1100/-} have been recorded, and vertical detachment energies (VDEs) were obtained from the spectra. For both systems, the cluster anion VDEs increase smoothly with increasing sizes and most species plot linearly with n -1/3, extrapolating to a VDE ( n=∞) value which is very close to the photoelectric threshold energy for the corresponding condensed phase solvated electron system. The linear extrapolation of this data to the analogous condensed phase property suggests that these cluster anions are gas phase counterparts to solvated electrons, i.e. they are embryonic forms of hydrated and ammoniated electrons which mature with increasing cluster size toward condensed phase solvated electrons.

  20. Models of Energy Saving Systems

    DEFF Research Database (Denmark)

    Nørgård, Jørgen Stig

    1999-01-01

    only. The need for including also the economic policy in the energy planning is illustrated with what is termed the efficiency pittfall. This points towards difficulties in imaging an integrated resource planning combined with a liberalized market. The three variable parameters, population, energy...... service level and technology are demonstrated as the main determinants of future energy consumption. In the concluding remarks, the main flaws of present energy policy and some visions of the future are discussed....

  1. Capabilities and accuracy of energy modelling software

    CSIR Research Space (South Africa)

    Osburn, L

    2010-11-01

    Full Text Available Energy modelling can be used in a number of different ways to fulfill different needs, including certification within building regulations or green building rating tools. Energy modelling can also be used in order to try and predict what the energy...

  2. Ion-specific weak adsorption of salts and water/octanol transfer free energy of a model amphiphilic hexa-peptide

    International Nuclear Information System (INIS)

    Dejugnat, Ch.; Dufreche, J.F.; Zemb, Th.; Dejugnat, Ch.

    2011-01-01

    An amphiphilic hexa-peptide has been used as a model to quantify how specific ion effects induced by addition of four salts tune the hydrophilic/hydrophobic balance and induce temperature-dependant coacervate formation from aqueous solution. The hexa-peptide chosen is present as a dimer with low transfer energy from water to octanol. Taking sodium chloride as the reference state in the Hofmeister scale, we identify water activity effects and therefore measure the free energy of transfer from water to octanol and separately the free energy associated to the adsorption of chaotropic ions or the desorption of kosmotropic ions for the same amphiphilic peptide. These effects have the same order of magnitude: therefore, both energies of solvation as well as transfer into octanol strongly depend on the nature of the electrolytes used to formulate any buffer. Model peptides could be used on separation processes based on criteria linked to 'Hofmeister' but different from volume and valency. (authors)

  3. A sensitive fluorescent probe for the polar solvation dynamics at protein-surfactant interfaces.

    Science.gov (United States)

    Singh, Priya; Choudhury, Susobhan; Singha, Subhankar; Jun, Yongwoong; Chakraborty, Sandipan; Sengupta, Jhimli; Das, Ranjan; Ahn, Kyo-Han; Pal, Samir Kumar

    2017-05-17

    Relaxation dynamics at the surface of biologically important macromolecules is important taking into account their functionality in molecular recognition. Over the years it has been shown that the solvation dynamics of a fluorescent probe at biomolecular surfaces and interfaces account for the relaxation dynamics of polar residues and associated water molecules. However, the sensitivity of the dynamics depends largely on the localization and exposure of the probe. For noncovalent fluorescent probes, localization at the region of interest in addition to surface exposure is an added challenge compared to the covalently attached probes at the biological interfaces. Here we have used a synthesized donor-acceptor type dipolar fluorophore, 6-acetyl-(2-((4-hydroxycyclohexyl)(methyl)amino)naphthalene) (ACYMAN), for the investigation of the solvation dynamics of a model protein-surfactant interface. A significant structural rearrangement of a model histone protein (H1) upon interaction with anionic surfactant sodium dodecyl sulphate (SDS) as revealed from the circular dichroism (CD) studies is nicely corroborated in the solvation dynamics of the probe at the interface. The polarization gated fluorescence anisotropy of the probe compared to that at the SDS micellar surface clearly reveals the localization of the probe at the protein-surfactant interface. We have also compared the sensitivity of ACYMAN with other solvation probes including coumarin 500 (C500) and 4-(dicyanomethylene)-2-methyl-6-(p-dimethylamino-styryl)-4H-pyran (DCM). In comparison to ACYMAN, both C500 and DCM fail to probe the interfacial solvation dynamics of a model protein-surfactant interface. While C500 is found to be delocalized from the protein-surfactant interface, DCM becomes destabilized upon the formation of the interface (protein-surfactant complex). The timescales obtained from this novel probe have also been compared with other femtosecond resolved studies and molecular dynamics simulations.

  4. Free Energy Landscapes of Alanine Oligopeptides in Rigid-Body and Hybrid Water Models.

    Science.gov (United States)

    Nayar, Divya; Chakravarty, Charusita

    2015-08-27

    Replica exchange molecular dynamics is used to study the effect of different rigid-body (mTIP3P, TIP4P, SPC/E) and hybrid (H1.56, H3.00) water models on the conformational free energy landscape of the alanine oligopeptides (acAnme and acA5nme), in conjunction with the CHARMM22 force field. The free energy landscape is mapped out as a function of the Ramachandran angles. In addition, various secondary structure metrics, solvation shell properties, and the number of peptide-solvent hydrogen bonds are monitored. Alanine dipeptide is found to have similar free energy landscapes in different solvent models, an insensitivity which may be due to the absence of possibilities for forming i-(i + 4) or i-(i + 3) intrapeptide hydrogen bonds. The pentapeptide, acA5nme, where there are three intrapeptide backbone hydrogen bonds, shows a conformational free energy landscape with a much greater degree of sensitivity to the choice of solvent model, though the three rigid-body water models differ only quantitatively. The pentapeptide prefers nonhelical, non-native PPII and β-sheet populations as the solvent is changed from SPC/E to the less tetrahedral liquid (H1.56) to an LJ-like liquid (H3.00). The pentapeptide conformational order metrics indicate a preference for open, solvent-exposed, non-native structures in hybrid solvent models at all temperatures of study. The possible correlations between the properties of solvent models and secondary structure preferences of alanine oligopeptides are discussed, and the competition between intrapeptide, peptide-solvent, and solvent-solvent hydrogen bonding is shown to be crucial in the relative free energies of different conformers.

  5. Economics, modeling, planning and management of energy

    International Nuclear Information System (INIS)

    Rogner, H.H.; Khan, A.M.; Furlan, G.

    1989-01-01

    The Workshop attended by 89 participants from 40 countries aimed to provide participants with an overview of global and regional issues and to familiarize them with analytical tools and modeling techniques appropriate for the analysis and planning of national energy systems. Emphasis was placed on energy-economy-interaction, modelling for balancing energy demand and supply, technical-economic evaluation of energy supply alternatives and energy demand management. This volume presents some of the lectures delivered at the Workshop. The material has been organized in five parts under the headings General Review of Current Energy Trends, Energy and Technology Menu, Basic Analytical Approaches, Energy Modeling and Planning, and Energy Management and Policy. A separate abstract was prepared for each of the lectures presented. Refs, figs and tabs

  6. Hybrid Energy System Modeling in Modelica

    Energy Technology Data Exchange (ETDEWEB)

    William R. Binder; Christiaan J. J. Paredis; Humberto E. Garcia

    2014-03-01

    In this paper, a Hybrid Energy System (HES) configuration is modeled in Modelica. Hybrid Energy Systems (HES) have as their defining characteristic the use of one or more energy inputs, combined with the potential for multiple energy outputs. Compared to traditional energy systems, HES provide additional operational flexibility so that high variability in both energy production and consumption levels can be absorbed more effectively. This is particularly important when including renewable energy sources, whose output levels are inherently variable, determined by nature. The specific HES configuration modeled in this paper include two energy inputs: a nuclear plant, and a series of wind turbines. In addition, the system produces two energy outputs: electricity and synthetic fuel. The models are verified through simulations of the individual components, and the system as a whole. The simulations are performed for a range of component sizes, operating conditions, and control schemes.

  7. Two sustainable energy system analysis models

    DEFF Research Database (Denmark)

    Lund, Henrik; Goran Krajacic, Neven Duic; da Graca Carvalho, Maria

    2005-01-01

    This paper presents a comparative study of two energy system analysis models both designed with the purpose of analysing electricity systems with a substantial share of fluctuating renewable energy....

  8. Origin of holographic dark energy models

    International Nuclear Information System (INIS)

    Myung, Yun Soo; Seo, Min-Gyun

    2009-01-01

    We investigate the origin of holographic dark energy models which were recently proposed to explain the dark energy-dominated universe. For this purpose, we introduce the spacetime foam uncertainty of δl≥l p α l α-1 . It was argued that the case of α=2/3 could describe the dark energy with infinite statistics, while the case of α=1/2 can describe the ordinary matter with Bose-Fermi statistics. However, two cases may lead to the holographic energy density if the latter recovers from the geometric mean of UV and IR scales. Hence the dark energy with infinite statistics based on the entropy bound is not an ingredient for deriving the holographic dark energy model. Furthermore, it is shown that the agegraphic dark energy models are the holographic dark energy model with different IR length scales

  9. A simple dynamic energy capacity model

    International Nuclear Information System (INIS)

    Gander, James P.

    2012-01-01

    I develop a simple dynamic model showing how total energy capacity is allocated to two different uses and how these uses and their corresponding energy flows are related and behave through time. The control variable of the model determines the allocation. All the variables of the model are in terms of a composite energy equivalent measured in BTU's. A key focus is on the shadow price of energy capacity and its behavior through time. Another key focus is on the behavior of the control variable that determines the allocation of overall energy capacity. The matching or linking of the model's variables to real world U.S. energy data is undertaken. In spite of some limitations of the data, the model and its behavior fit the data fairly well. Some energy policy implications are discussed. - Highlights: ► The model shows how energy capacity is allocated to current output production versus added energy capacity production. ► Two variables in the allocation are the shadow price of capacity and the control variable that determines the allocation. ► The model was linked to U.S. historical energy data and fit the data quite well. ► In particular, the policy control variable was cyclical and consistent with the model. ► Policy implications relevant to the allocation of energy capacity are discussed briefly.

  10. Strong Stretching of Poly(ethylene glycol) Brushes Mediated by Ionic Liquid Solvation.

    Science.gov (United States)

    Han, Mengwei; Espinosa-Marzal, Rosa M

    2017-09-07

    We have measured forces between mica surfaces coated with a poly(ethylene glycol) (PEG) brush solvated by a vacuum-dry ionic liquid, 1-ethyl-3-methyl imidazolium bis(trifluoromethylsulfonyl)imide, with a surface forces apparatus. At high grafting density, the solvation mediated by the ionic liquid causes the brush to stretch twice as much as in water. Modeling of the steric repulsion indicates that PEG behaves as a polyelectrolyte; the hydrogen bonding between ethylene glycol and the imidazolium cation seems to effectively charge the polymer brush, which justifies the strong stretching. Importantly, under strong polymer compression, solvation layers are squeezed out at a higher rate than for the neat ionic liquid. We propose that the thermal fluctuations of the PEG chains, larger in the brush than in the mushroom configuration, maintain the fluidity of the ionic liquid under strong compression, in contrast to the solid-like squeezing-out behavior of the neat ionic liquid. This is the first experimental study of the behavior of a polymer brush solvated by an ionic liquid under nanoconfinement.

  11. Comparing holographic dark energy models with statefinder

    International Nuclear Information System (INIS)

    Cui, Jing-Lei; Zhang, Jing-Fei

    2014-01-01

    We apply the statefinder diagnostic to the holographic dark energy models, including the original holographic dark energy (HDE) model, the new holographic dark energy model, the new agegraphic dark energy (NADE) model, and the Ricci dark energy model. In the low-redshift region the holographic dark energy models are degenerate with each other and with the ΛCDM model in the H(z) and q(z) evolutions. In particular, the HDE model is highly degenerate with the ΛCDM model, and in the HDE model the cases with different parameter values are also in strong degeneracy. Since the observational data are mainly within the low-redshift region, it is very important to break this lowredshift degeneracy in the H(z) and q(z) diagnostics by using some quantities with higher order derivatives of the scale factor. It is shown that the statefinder diagnostic r(z) is very useful in breaking the low-redshift degeneracies. By employing the statefinder diagnostic the holographic dark energy models can be differentiated efficiently in the low-redshift region. The degeneracy between the holographic dark energy models and the ΛCDM model can also be broken by this method. Especially for the HDE model, all the previous strong degeneracies appearing in the H(z) and q(z) diagnostics are broken effectively. But for the NADE model, the degeneracy between the cases with different parameter values cannot be broken, even though the statefinder diagnostic is used. A direct comparison of the holographic dark energy models in the r-s plane is also made, in which the separations between the models (including the ΛCDM model) can be directly measured in the light of the current values {r 0 , s 0 } of the models. (orig.)

  12. Technology Learning Ratios in Global Energy Models

    International Nuclear Information System (INIS)

    Varela, M.

    2001-01-01

    The process of introduction of a new technology supposes that while its production and utilisation increases, also its operation improves and its investment costs and production decreases. The accumulation of experience and learning of a new technology increase in parallel with the increase of its market share. This process is represented by the technological learning curves and the energy sector is not detached from this process of substitution of old technologies by new ones. The present paper carries out a brief revision of the main energy models that include the technology dynamics (learning). The energy scenarios, developed by global energy models, assume that the characteristics of the technologies are variables with time. But this trend is incorporated in a exogenous way in these energy models, that is to say, it is only a time function. This practice is applied to the cost indicators of the technology such as the specific investment costs or to the efficiency of the energy technologies. In the last years, the new concept of endogenous technological learning has been integrated within these global energy models. This paper examines the concept of technological learning in global energy models. It also analyses the technological dynamics of the energy system including the endogenous modelling of the process of technological progress. Finally, it makes a comparison of several of the most used global energy models (MARKAL, MESSAGE and ERIS) and, more concretely, about the use these models make of the concept of technological learning. (Author) 17 refs

  13. A model for dark energy decay

    Energy Technology Data Exchange (ETDEWEB)

    Abdalla, Elcio, E-mail: eabdalla@usp.br [Instituto de Física, Universidade de São Paulo, CP 66318, 05315-970, São Paulo (Brazil); Graef, L.L., E-mail: leilagraef@usp.br [Instituto de Física, Universidade de São Paulo, CP 66318, 05315-970, São Paulo (Brazil); Wang, Bin, E-mail: wang_b@sjtu.edu.cn [INPAC and Department of Physics, Shanghai Jiao Tong University, 200240 Shanghai (China)

    2013-11-04

    We discuss a model of nonperturbative decay of dark energy. We suggest the possibility that this model can provide a mechanism from the field theory to realize the energy transfer from dark energy into dark matter, which is the requirement to alleviate the coincidence problem. The advantage of the model is the fact that it accommodates a mean life compatible with the age of the universe. We also argue that supersymmetry is a natural set up, though not essential.

  14. Rapid Energy Modeling Workflow Demonstration Project

    Science.gov (United States)

    2014-01-01

    app FormIt for conceptual modeling with further refinement available in Revit or Vasari. Modeling can also be done in Revit (detailed and conceptual...referenced building model while in the field. • Autodesk® Revit is a BIM software application with integrated energy and carbon analyses driven by Green...FormIt, Revit and Vasari, and (3) comparative analysis. The energy results of these building analyses are represented as annual energy use for natural

  15. Models for the energy performance of low-energy houses

    DEFF Research Database (Denmark)

    Andersen, Philip Hvidthøft Delff

    of buildings, the first topic analyzed is the variation of presence of occupants. As buildings get more energy-effcient, internal loads and user-behavior increasingly influence the energy consumption. Most simulation tools use deterministic occupancy profiles to simulate internal loads. However, such occupancy......The aim of this thesis is data-driven modeling of heat dynamics of buildings. Traditionally, thermal modeling of buildings is done using simulation tools which take information about the construction, weather data, occupancy etc. as inputs and generate deterministic energy profiles of the buildings....... The approach to modeling occupants’ presence provides a flexible method where no assumptions in the application. The rest of the thesis deals with statistical modeling of heat dynamics of buildings. First, discrete-time models are applied. Discrete-time models are computationally relatively simple and provide...

  16. Directory of Energy Information Administration models 1996

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1996-07-01

    This directory revises and updates the Directory of Energy Information Administration Models 1995, DOE/EIA-0293(95), Energy Information Administration (EIA), U.S. Department of Energy, July 1995. Four models have been deleted in this directory as they are no longer being used: (1) Market Penetration Model for Ground-Water Heat Pump Systems (MPGWHP); (2) Market Penetration Model for Residential Rooftop PV Systems (MPRESPV-PC); (3) Market Penetration Model for Active and Passive Solar Technologies (MPSOLARPC); and (4) Revenue Requirements Modeling System (RRMS).

  17. Dynamic energy models and carbon mitigation policies

    Science.gov (United States)

    Tilley, Luke A.

    In this dissertation I examine a specific class of energy models and their implications for carbon mitigation policies. The class of models includes a production function capable of reproducing the empirically observed phenomenon of short run rigidity of energy use in response to energy price changes and long run exibility of energy use in response to energy price changes. I use a theoretical model, parameterized using empirical data, to simulate economic performance under several tax regimes where taxes are levied on capital income, investment, and energy. I also investigate transitions from one tax regime to another. I find that energy taxes intended to reduce energy use can successfully achieve those goals with minimal or even positive impacts on macroeconomic performance. But the transition paths to new steady states are lengthy, making political commitment to such policies very challenging.

  18. Relative Free Energies for Hydration of Monovalent Ions from QM and QM/MM Simulations.

    Science.gov (United States)

    Lev, Bogdan; Roux, Benoît; Noskov, Sergei Yu

    2013-09-10

    Methods directly evaluating the hydration structure and thermodynamics of physiologically relevant cations (Na(+), K(+), Cl(-), etc.) have wide ranging applications in the fields of inorganic, physical, and biological chemistry. All-atom simulations based on accurate potential energy surfaces appear to offer a viable option for assessing the chemistry of ion solvation. Although MD and free energy simulations of ion solvation with classical force fields have proven their usefulness, a number of challenges still remain. One of them is the difficulty of force field benchmarking and validation against structural and thermodynamic data obtained for a condensed phase. Hybrid quantum mechanical/molecular mechanical (QM/MM) models combined with sampling algorithms have the potential to provide an accurate solvation model and to incorporate the effects from the surrounding, which is often missing in gas-phase ab initio computations. Herein, we report the results from QM/MM free energy simulations of Na(+)/K(+) and Cl(-)/Br(-) hydration where we simultaneously characterized the relative thermodynamics of ion solvation and changes in the solvation structure. The Flexible Inner Region Ensemble Separator (FIRES) method was used to impose a spatial separation between QM region and the outer sphere of solvent molecules treated with the CHARMM27 force field. FEP calculations based on QM/MM simulations utilizing the CHARMM/deMon2k interface were performed with different basis set combinations for K(+)/Na(+) and Cl(-)/Br(-) perturbations to establish the dependence of the computed free energies on the basis set level. The dependence of the computed relative free energies on the size of the QM and MM regions is discussed. The current methodology offers an accurate description of structural and thermodynamic aspects of the hydration of alkali and halide ions in neat solvents and can be used to obtain thermodynamic data on ion solvation in condensed phase along with underlying

  19. Nonpolar solvation dynamics for a nonpolar solute in room ...

    Indian Academy of Sciences (India)

    Sandipa Indra

    2018-01-30

    Jan 30, 2018 ... Keywords. Solvation dynamics; nonpolar solvation; ionic liquid; molecular dynamics; linear response theory. 1. ... J. Chem. Sci. (2018) 130:3 spectrum of the excited probe molecule for imida- .... Therefore, the solute and the RTIL ions interact only ... interval of 30 ps from a long equilibrium trajectory of dura-.

  20. Abacavir methanol 2.5-solvate

    Directory of Open Access Journals (Sweden)

    Phuong-Truc T. Pham

    2009-08-01

    Full Text Available The structure of abacavir (systematic name: {(1S,4R-4-[2-amino-6-(cyclopropylamino-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol, C14H18N6O·2.5CH3OH, consists of hydrogen-bonded ribbons which are further held together by additional hydrogen bonds involving the hydroxyl group and two N atoms on an adjacent purine. The asymmetric unit also contains 2.5 molecules of methanol solvate which were grossly disordered and were excluded using SQUEEZE subroutine in PLATON [Spek, (2009. Acta Cryst. D65, 148–155].

  1. An Empirical Model for Energy Storage Systems

    Energy Technology Data Exchange (ETDEWEB)

    Rosewater, David Martin [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Scott, Paul [TransPower, Poway, CA (United States)

    2016-03-17

    Improved models of energy storage systems are needed to enable the electric grid’s adaptation to increasing penetration of renewables. This paper develops a generic empirical model of energy storage system performance agnostic of type, chemistry, design or scale. Parameters for this model are calculated using test procedures adapted from the US DOE Protocol for Uniformly Measuring and Expressing the Performance of Energy Storage. We then assess the accuracy of this model for predicting the performance of the TransPower GridSaver – a 1 MW rated lithium-ion battery system that underwent laboratory experimentation and analysis. The developed model predicts a range of energy storage system performance based on the uncertainty of estimated model parameters. Finally, this model can be used to better understand the integration and coordination of energy storage on the electric grid.

  2. Photo-illuminated diamond as a solid-state source of solvated electrons in water for nitrogen reduction.

    Science.gov (United States)

    Zhu, Di; Zhang, Linghong; Ruther, Rose E; Hamers, Robert J

    2013-09-01

    The photocatalytic reduction of N₂ to NH₃ is typically hampered by poor binding of N₂ to catalytic materials and by the very high energy of the intermediates involved in this reaction. Solvated electrons directly introduced into the reactant solution can provide an alternative pathway to overcome such limitations. Here we demonstrate that illuminated hydrogen-terminated diamond yields facile electron emission into water, thus inducing reduction of N₂ to NH₃ at ambient temperature and pressure. Transient absorption measurements at 632 nm reveal the presence of solvated electrons adjacent to the diamond after photoexcitation. Experiments using inexpensive synthetic diamond samples and diamond powder show that photocatalytic activity is strongly dependent on the surface termination and correlates with the production of solvated electrons. The use of diamond to eject electrons into a reactant liquid represents a new paradigm for photocatalytic reduction, bringing electrons directly to reactants without requiring molecular adsorption to the surface.

  3. Directory of Energy Information Administration Models 1994

    International Nuclear Information System (INIS)

    1994-07-01

    This directory revises and updates the 1993 directory and includes 15 models of the National Energy Modeling System (NEMS). Three other new models in use by the Energy Information Administration (EIA) have also been included: the Motor Gasoline Market Model (MGMM), Distillate Market Model (DMM), and the Propane Market Model (PPMM). This directory contains descriptions about each model, including title, acronym, purpose, followed by more detailed information on characteristics, uses and requirements. Sources for additional information are identified. Included in this directory are 37 EIA models active as of February 1, 1994

  4. Directory of Energy Information Administration Models 1994

    Energy Technology Data Exchange (ETDEWEB)

    1994-07-01

    This directory revises and updates the 1993 directory and includes 15 models of the National Energy Modeling System (NEMS). Three other new models in use by the Energy Information Administration (EIA) have also been included: the Motor Gasoline Market Model (MGMM), Distillate Market Model (DMM), and the Propane Market Model (PPMM). This directory contains descriptions about each model, including title, acronym, purpose, followed by more detailed information on characteristics, uses and requirements. Sources for additional information are identified. Included in this directory are 37 EIA models active as of February 1, 1994.

  5. World energy projection system: Model documentation

    Science.gov (United States)

    1992-06-01

    The World Energy Project System (WEPS) is an accounting framework that incorporates projects from independently documented models and assumptions about the future energy intensity of economic activity (ratios of total energy consumption divided by gross domestic product) and about the rate of incremental energy requirements met by hydropower, geothermal, coal, and natural gas to produce projections of world energy consumption published annually by the Energy Information Administration (EIA) in the International Energy Outlook (IEO). Two independently documented models presented in Figure 1, the Oil Market Simulation (OMS) model and the World Integrated Nuclear Evaluation System (WINES), provide projections of oil and nuclear power consumption published in the IEO. Output from a third independently documented model, and the International Coal Trade Model (ICTM), is not published in the IEO but is used in WEPS as a supply check on projections of world coal consumption produced by WEPS and published in the IEO. A WEPS model of natural gas production documented in this report provides the same type of implicit supply check on the WEPS projections of world natural gas consumption published in the IEO. Two additional models are included in Figure 1, the OPEC Capacity model and the Non-OPEC Oil Production model. These WEPS models provide inputs to the OMS model and are documented in this report.

  6. World energy projection system: Model documentation

    International Nuclear Information System (INIS)

    1992-06-01

    The World Energy Project System (WEPS) is an accounting framework that incorporates projects from independently documented models and assumptions about the future energy intensity of economic activity (ratios of total energy consumption divided by gross domestic product) and about the rate of incremental energy requirements met by hydropower, geothermal, coal, and natural gas to produce projections of world energy consumption published annually by the Energy Information Administration (EIA) in the International Energy Outlook (IEO) (Figure 1). Two independently documented models presented in Figure 1, the Oil Market Simulation (OMS) model and the World Integrated Nuclear Evaluation System (WINES) provide projections of oil and nuclear power consumption published in the IEO. Output from a third independently documented model, and the International Coal Trade Model (ICTM), is not published in the IEO but is used in WEPS as a supply check on projections of world coal consumption produced by WEPS and published in the IEO. A WEPS model of natural gas production documented in this report provides the same type of implicit supply check on the WEPS projections of world natural gas consumption published in the IEO. Two additional models are included in Figure 1, the OPEC Capacity model and the Non-OPEC Oil Production model. These WEPS models provide inputs to the OMS model and are documented in this report

  7. A cultural model of household energy consumption

    International Nuclear Information System (INIS)

    Lutzenhiser, Loren

    1992-01-01

    In this paper, we consider the development of demand-side research, from an early interest in conservation behavior to a later focus on physical, economic, psychological and social models of energy consumption. Unfortunately, none of these models account satisfactorily for measured energy consumption in the residential sector. Growing interest in the end-uses of energy (e.g. in support of load forecasting, demand-side management and least-cost utility planning), increasing international studies of energy use, and continuing work in the energy and lifestyles research tradition now support an emerging cultural perspective on household energy use. The ecological foundations of the cultural model and its applications in energy research are discussed, along with some of the analytic consequences of this approach. (author)

  8. Modelling energy demand of Croatian industry sector

    DEFF Research Database (Denmark)

    Medić, Zlatko Bačelić; Pukšec, Tomislav; Mathiesen, Brian Vad

    2014-01-01

    Industry represents one of the most interesting sectors when analysing Croatian final energy demand. Croatian industry represents 20% of nation's GDP and employs 25% of total labour force making it a significant subject for the economy. Today, with around 60 PJ of final energy demand...... it is the third most energy intensive sector in Croatia after transport and households. Implementing mechanisms that would lead to improvements in energy efficiency in this sector seems relevant. Through this paper, long-term energy demand projections for Croatian industry will be shown. The central point...... for development of the model will be parameters influencing the industry in Croatia. Energy demand predictions in this paper are based upon bottom-up approach model. IED model produces results which can be compared to Croatian National Energy Strategy. One of the conclusions shown in this paper is significant...

  9. Modeling of renewable hybrid energy sources

    Directory of Open Access Journals (Sweden)

    Dumitru Cristian Dragos

    2009-12-01

    Full Text Available Recent developments and trends in the electric power consumption indicate an increasing use of renewable energy. Renewable energy technologies offer the promise of clean, abundant energy gathered from self-renewing resources such as the sun, wind, earth and plants. Virtually all regions of the world have renewable resources of one type or another. By this point of view studies on renewable energies focuses more and more attention. The present paper intends to present different mathematical models related to different types of renewable energy sources such as: solar energy and wind energy. It is also presented the validation and adaptation of such models to hybrid systems working in geographical and meteorological conditions specific to central part of Transylvania region. The conclusions based on validation of such models are also shown.

  10. Energy flow modeling and optimal operation analysis of the micro energy grid based on energy hub

    International Nuclear Information System (INIS)

    Ma, Tengfei; Wu, Junyong; Hao, Liangliang

    2017-01-01

    Highlights: • Design a novel architecture for energy hub integrating power hub, cooling hub and heating hub. • The micro energy grid based on energy hub is introduced and its advantages are discussed. • Propose a generic modeling method for the energy flow of micro energy grid. • Propose an optimal operation model for micro energy grid with considering demand response. • The roles of renewable energy, energy storage devices and demand response are discussed separately. - Abstract: The energy security and environmental problems impel people to explore a more efficient, environment friendly and economical energy utilization pattern. In this paper, the coordinated operation and optimal dispatch strategies for multiple energy system are studied at the whole Micro Energy Grid level. To augment the operation flexibility of energy hub, the innovation sub-energy hub structure including power hub, heating hub and cooling hub is put forward. Basing on it, a generic energy hub architecture integrating renewable energy, combined cooling heating and power, and energy storage devices is developed. Moreover, a generic modeling method for the energy flow of micro energy grid is proposed. To minimize the daily operation cost, a day-ahead dynamic optimal operation model is formulated as a mixed integer linear programming optimization problem with considering the demand response. Case studies are undertaken on a community Micro Energy Grid in four different scenarios on a typical summer day and the roles of renewable energy, energy storage devices and demand response are discussed separately. Numerical simulation results indicate that the proposed energy flow modeling and optimal operation method are universal and effective over the entire energy dispatching horizon.

  11. Modeling Energy and Development : An Evaluation of Models and Concepts

    NARCIS (Netherlands)

    Ruijven, Bas van; Urban, Frauke; Benders, René M.J.; Moll, Henri C.; Sluijs, Jeroen P. van der; Vries, Bert de; Vuuren, Detlef P. van

    2008-01-01

    Most global energy models are developed by institutes from developed countries focusing primarily oil issues that are important in industrialized countries. Evaluation of the results for Asia of the IPCC/SRES models shows that broad concepts of energy and development. the energy ladder and the

  12. Thermodynamic aspects of solubility, solvation and partitioning processes of some sulfonamides

    Energy Technology Data Exchange (ETDEWEB)

    Perlovich, German L., E-mail: glp@isc-ras.r [Department of Computer-Aided Molecular Design, Institute of Physiologically Active Compounds, Russian Academy of Sciences, 142432 Chernogolovka (Russian Federation); Institute of Solution Chemistry, Russian Academy of Sciences, 153045 Ivanovo (Russian Federation); Ryzhakov, Alex M. [Institute of Solution Chemistry, Russian Academy of Sciences, 153045 Ivanovo (Russian Federation); Strakhova, Nadezda N.; Kazachenko, Vladimir P. [Department of Computer-Aided Molecular Design, Institute of Physiologically Active Compounds, Russian Academy of Sciences, 142432 Chernogolovka (Russian Federation); Schaper, Klaus-Juergen [Research Center Borstel, Leibniz Center for Medicine and Biosciences, D-23845 Borstel (Germany); Raevsky, Oleg A. [Department of Computer-Aided Molecular Design, Institute of Physiologically Active Compounds, Russian Academy of Sciences, 142432 Chernogolovka (Russian Federation)

    2011-05-15

    Research highlights: {yields} The thermodynamic aspects of sublimation processes of some sulfonamides were studied by investigating the temperature dependence of vapor pressure using the transpiration method. {yields} Solubility processes of the compounds in water, phosphate buffer with pH 7.4 and n-octanol were investigated and corresponding thermodynamic functions were calculated as well. {yields} Thermodynamic characteristics of the sulfonamides solvation were evaluated. - Abstract: The thermodynamic aspects of sublimation processes of three sulfonamides with the general structures C{sub 6}H{sub 5}-SO{sub 2}NH-C{sub 6}H{sub 4}-R (R = 4-NO{sub 2}) and 4-NH{sub 2}-C{sub 6}H{sub 4}-SO{sub 2}NH-C{sub 6}H{sub 4}-R (R = 4-NO{sub 2}; 4-CN) were studied by investigating the temperature dependence of vapor pressure using the transpiration method. These data together with those obtained earlier for C{sub 6}H{sub 5}-SO{sub 2}NH-C{sub 6}H{sub 4}-R (R = 4-Cl) and 4-NH{sub 2}-C{sub 6}H{sub 4}-SO{sub 2}NH-C{sub 6}H{sub 4}-R (R = 4-Cl; 4-OMe; 4-C{sub 2}H{sub 5}) were analyzed and compared. A correlation was derived between sublimation Gibbs free energies and the sum of H-bond acceptor factors of the molecules. Solubility processes of the compounds in water, phosphate buffer with pH 7.4 and n-octanol (as phases modeling various drug delivery pathways) were investigated and corresponding thermodynamic functions were calculated as well. Thermodynamic characteristics of the sulfonamides solvation were evaluated. Also in this case a correlation between solubility/solvation Gibbs free energy values and the sum of H-bond acceptor factors was observed. For the sulfonamides with various substituents at para-position the processes of transfer from one solvent (water or buffer) to n-octanol were studied by a diagram method combined with analysis of enthalpic and entropic terms. Distinguishing between enthalpy and entropy, as is possible through the present approach, leads to the insight

  13. Modelling smart energy systems in tropical regions

    DEFF Research Database (Denmark)

    Dominkovic, D. F.; Dobravec, V.; Jiang, Y.

    2018-01-01

    and water desalination sectors. Five different large scale storages were modelled, too. The developed linear optimization model further included endogenous decisions about the share of district versus individual cooling, implementation of energy efficiency solutions and implementation of demand response...... emissions, 15% higher particulate matter emissions and 2% larger primary energy consumption compared to a business-as-usual case....

  14. Holography and holographic dark energy model

    International Nuclear Information System (INIS)

    Gong Yungui; Zhang Yuanzhong

    2005-01-01

    The holographic principle is used to discuss the holographic dark energy model. We find that the Bekenstein-Hawking entropy bound is far from saturation under certain conditions. A more general constraint on the parameter of the holographic dark energy model is also derived

  15. Energy and externality environmental regional model

    International Nuclear Information System (INIS)

    Baldi, L.; Bianchi, A.; Peri, M.

    2000-01-01

    The use of environmental externalities in both territorial management and the direction of energy and environment, faces the difficulties arising from their calculation. The so-called MACBET regional model, which has been constructed for Lombardy, is a first brand new attempt to overcome them. MACBET is a calculation model to assess environmental and employment externalities connected to energy use [it

  16. Towards an energy management maturity model

    International Nuclear Information System (INIS)

    Antunes, Pedro; Carreira, Paulo; Mira da Silva, Miguel

    2014-01-01

    Energy management is becoming a priority as organizations strive to reduce energy costs, conform to regulatory requirements, and improve their corporate image. Despite the upsurge of interest in energy management standards, a gap persists between energy management literature and current implementation practices. This gap can be traced to the lack of an incremental improvement roadmap. In this paper we propose an Energy Management Maturity Model that can be used to guide organizations in their energy management implementation efforts to incrementally achieve compliance with energy management standards such as ISO 50001. The proposed maturity model is inspired on the Plan-Do-Check-Act cycle approach for continual improvement, and covers well-understood fundamental energy management activities common across energy management texts. The completeness of our proposal is then evaluated by establishing an ontology mapping against ISO 50001. - Highlights: • Real-world energy management activities are not aligned with the literature. • An Energy Management Maturity Model is proposed to overcome this alignment gap. • The completeness and relevance of proposed model are validated

  17. Modeling of battery energy storage in the National Energy Modeling System

    Energy Technology Data Exchange (ETDEWEB)

    Swaminathan, S.; Flynn, W.T.; Sen, R.K. [Sentech, Inc., Bethesda, MD (United States)

    1997-12-01

    The National Energy Modeling System (NEMS) developed by the U.S. Department of Energy`s Energy Information Administration is a well-recognized model that is used to project the potential impact of new electric generation technologies. The NEMS model does not presently have the capability to model energy storage on the national grid. The scope of this study was to assess the feasibility of, and make recommendations for, the modeling of battery energy storage systems in the Electricity Market of the NEMS. Incorporating storage within the NEMS will allow the national benefits of storage technologies to be evaluated.

  18. Model based energy benchmarking for glass furnace

    International Nuclear Information System (INIS)

    Sardeshpande, Vishal; Gaitonde, U.N.; Banerjee, Rangan

    2007-01-01

    Energy benchmarking of processes is important for setting energy efficiency targets and planning energy management strategies. Most approaches used for energy benchmarking are based on statistical methods by comparing with a sample of existing plants. This paper presents a model based approach for benchmarking of energy intensive industrial processes and illustrates this approach for industrial glass furnaces. A simulation model for a glass furnace is developed using mass and energy balances, and heat loss equations for the different zones and empirical equations based on operating practices. The model is checked with field data from end fired industrial glass furnaces in India. The simulation model enables calculation of the energy performance of a given furnace design. The model results show the potential for improvement and the impact of different operating and design preferences on specific energy consumption. A case study for a 100 TPD end fired furnace is presented. An achievable minimum energy consumption of about 3830 kJ/kg is estimated for this furnace. The useful heat carried by glass is about 53% of the heat supplied by the fuel. Actual furnaces operating at these production scales have a potential for reduction in energy consumption of about 20-25%

  19. Balmorel open source energy system model

    DEFF Research Database (Denmark)

    Wiese, Frauke; Bramstoft, Rasmus; Koduvere, Hardi

    2018-01-01

    As the world progresses towards a cleaner energy future with more variable renewable energy sources, energy system models are required to deal with new challenges. This article describes design, development and applications of the open source energy system model Balmorel, which is a result...... of a long and fruitful cooperation between public and private institutions within energy system research and analysis. The purpose of the article is to explain the modelling approach, to highlight strengths and challenges of the chosen approach, to create awareness about the possible applications...... of Balmorel as well as to inspire to new model developments and encourage new users to join the community. Some of the key strengths of the model are the flexible handling of the time and space dimensions and the combination of operation and investment optimisation. Its open source character enables diverse...

  20. Wave–particle interactions in a resonant system of photons and ion-solvated water

    Energy Technology Data Exchange (ETDEWEB)

    Konishi, Eiji, E-mail: konishi.eiji.27c@st.kyoto-u.ac.jp

    2017-02-26

    Highlights: • We consider a QED model of rotating water molecules with ion solvation effects. • The equations of motion are cast in terms of a conventional free electron laser. • We offer a new quantum coherence mechanism induced by collective instability. - Abstract: We investigate a laser model for a resonant system of photons and ion cluster-solvated rotating water molecules in which ions in the cluster are identical and have very low, non-relativistic velocities and direction of motion parallel to a static electric field induced in a single direction. This model combines Dicke superradiation with wave–particle interaction. As the result, we find that the equations of motion of the system are expressed in terms of a conventional free electron laser system. This result leads to a mechanism for dynamical coherence, induced by collective instability in the wave–particle interaction.

  1. Stochastic Modelling of Energy Systems

    DEFF Research Database (Denmark)

    Andersen, Klaus Kaae

    2001-01-01

    is that the model structure has to be adequate for practical applications, such as system simulation, fault detection and diagnosis, and design of control strategies. This also reflects on the methods used for identification of the component models. The main result from this research is the identification......In this thesis dynamic models of typical components in Danish heating systems are considered. Emphasis is made on describing and evaluating mathematical methods for identification of such models, and on presentation of component models for practical applications. The thesis consists of seven...... research papers (case studies) together with a summary report. Each case study takes it's starting point in typical heating system components and both, the applied mathematical modelling methods and the application aspects, are considered. The summary report gives an introduction to the scope...

  2. Characterization of solvated electrons in hydrogen cyanide clusters: (HCN)n- (n=3, 4)

    Science.gov (United States)

    Wu, Di; Li, Ying; Li, Zhuo; Chen, Wei; Li, Zhi-Ru; Sun, Chia-Chung

    2006-02-01

    Theoretical studies of the solvated electrons (HCN)n- (n =3, 4) reveal a variety of electron trapping possibilities in the (HCN)n (n =3, 4) clusters. Two isomers for (HCN)3- and four isomers for (HCN)4- are obtained at the MP2/aug -cc-pVDZ+dBF (diffusive bond functions) level of theory. In view of vertical electron detachment energies (VDEs) at the CCSD(T) level, the excess electron always "prefers" locating in the center of the system, i.e., the isomer with higher coordination number shows larger VDE value. However, the most stable isomers of the solvated electron state (HCN)3- and (HCN)4- are found to be the linear C∞ν and D∞h structures, respectively, but not the fullyl symmetric structures which have the largest VDE values.

  3. Dark energy observational evidence and theoretical models

    CERN Document Server

    Novosyadlyj, B; Shtanov, Yu; Zhuk, A

    2013-01-01

    The book elucidates the current state of the dark energy problem and presents the results of the authors, who work in this area. It describes the observational evidence for the existence of dark energy, the methods and results of constraining of its parameters, modeling of dark energy by scalar fields, the space-times with extra spatial dimensions, especially Kaluza---Klein models, the braneworld models with a single extra dimension as well as the problems of positive definition of gravitational energy in General Relativity, energy conditions and consequences of their violation in the presence of dark energy. This monograph is intended for science professionals, educators and graduate students, specializing in general relativity, cosmology, field theory and particle physics.

  4. Energy Systems Modelling Research and Analysis

    DEFF Research Database (Denmark)

    Møller Andersen, Frits; Alberg Østergaard, Poul

    2015-01-01

    This editorial introduces the seventh volume of the International Journal of Sustainable Energy Planning and Management. The volume presents part of the outcome of the project Energy Systems Modelling Research and Analysis (ENSYMORA) funded by the Danish Innovation Fund. The project carried out b...... by 11 university and industry partners has improved the basis for decision-making within energy planning and energy scenario making by providing new and improved tools and methods for energy systems analyses.......This editorial introduces the seventh volume of the International Journal of Sustainable Energy Planning and Management. The volume presents part of the outcome of the project Energy Systems Modelling Research and Analysis (ENSYMORA) funded by the Danish Innovation Fund. The project carried out...

  5. Modeling and optimization of HVAC energy consumption

    Energy Technology Data Exchange (ETDEWEB)

    Kusiak, Andrew; Li, Mingyang; Tang, Fan [Department of Mechanical and Industrial Engineering, University of Iowa, Iowa City, IA 52242 - 1527 (United States)

    2010-10-15

    A data-driven approach for minimization of the energy to air condition a typical office-type facility is presented. Eight data-mining algorithms are applied to model the nonlinear relationship among energy consumption, control settings (supply air temperature and supply air static pressure), and a set of uncontrollable parameters. The multiple-linear perceptron (MLP) ensemble outperforms other models tested in this research, and therefore it is selected to model a chiller, a pump, a fan, and a reheat device. These four models are integrated into an energy optimization model with two decision variables, the setpoint of the supply air temperature and the static pressure in the air handling unit. The model is solved with a particle swarm optimization algorithm. The optimization results have demonstrated the total energy consumed by the heating, ventilation, and air-conditioning system is reduced by over 7%. (author)

  6. Photoinduced electron transfer and solvation in iodide-doped acetonitrile clusters.

    Science.gov (United States)

    Ehrler, Oli T; Griffin, Graham B; Young, Ryan M; Neumark, Daniel M

    2009-04-02

    We have used ultrafast time-resolved photoelectron imaging to measure charge transfer dynamics in iodide-doped acetonitrile clusters I(-)(CH(3)CN)(n) with n = 5-10. Strong modulations of vertical detachment energies were observed following charge transfer from the halide, allowing interpretation of the ongoing dynamics. We observe a sharp drop in the vertical detachment energy (VDE) within 300-400 fs, followed by a biexponential increase that is complete by approximately 10 ps. Comparison to theory suggests that the iodide is internally solvated and that photodetachment results in formation of a diffuse electron cloud in a confined cavity. We interpret the initial drop in VDE as a combination of expansion of the cavity and localization of the excess electron on one or two solvent molecules. The subsequent increase in VDE is attributed to a combination of the I atom leaving the cavity and rearrangement of the acetonitrile molecules to solvate the electron. The n = 5-8 clusters then show a drop in VDE of around 50 meV on a much longer time scale. The long-time VDEs are consistent with those of (CH(3)CN)(n)(-) clusters with internally solvated electrons. Although the excited-state created by the pump pulse decays by emission of a slow electron, no such decay is seen by 200 ps.

  7. Elucidating the Solvation Structure and Dynamics of Lithium Polysulfides Resulting from Competitive Salt and Solvent Interactions

    Energy Technology Data Exchange (ETDEWEB)

    Rajput, Nav Nidhi; Murugesan, Vijayakumar; Shin, Yongwoo; Han, Kee Sung; Lau, Kah Chun; Chen, Junzheng; Liu, Jun; Curtiss, Larry A.; Mueller, Karl T.; Persson, Kristin A.

    2017-04-10

    Fundamental molecular level understanding of functional properties of liquid solutions provides an important basis for designing optimized electrolytes for numerous applica-tions. In particular, exhaustive knowledge of solvation structure, stability and transport properties is critical for developing stable electrolytes for fast charging and high energy density next-generation energy storage systems. Here we report the correlation between solubility, solvation structure and translational dynamics of a lithium salt (Li-TFSI) and polysulfides species using well-benchmarked classical molecular dynamics simulations combined with nuclear magnetic resonance (NMR). It is observed that the polysulfide chain length has a significant effect on the ion-ion and ion-solvent interaction as well as on the diffusion coefficient of the ionic species in solution. In particular, extensive cluster formation is observed in lower order poly-sulfides (Sx2-; x≤4), whereas the longer polysulfides (Sx2-; x>4) show high solubility and slow dynamics in the solu-tion. It is observed that optimal solvent/salt ratio is essen-tial to control the solubility and conductivity as the addi-tion of Li salt increases the solubility but decreases the mo-bility of the ionic species. This work provides a coupled theoretical and experimental study of bulk solvation struc-ture and transport properties of multi-component electro-lyte systems, yielding design metrics for developing optimal electrolytes with improved stability and solubility.

  8. International Energy Agency Ocean Energy Systems Task 10 Wave Energy Converter Modeling Verification and Validation

    DEFF Research Database (Denmark)

    Wendt, Fabian F.; Yu, Yi-Hsiang; Nielsen, Kim

    2017-01-01

    This is the first joint reference paper for the Ocean Energy Systems (OES) Task 10 Wave Energy Converter modeling verification and validation group. The group is established under the OES Energy Technology Network program under the International Energy Agency. OES was founded in 2001 and Task 10 ...

  9. Towards increased policy relevance in energy modeling

    Energy Technology Data Exchange (ETDEWEB)

    Worrell, Ernst; Ramesohl, Stephan; Boyd, Gale

    2003-07-29

    Historically, most energy models were reasonably equipped to assess the impact of a subsidy or change in taxation, but are often insufficient to assess the impact of more innovative policy instruments. We evaluate the models used to assess future energy use, focusing on industrial energy use. We explore approaches to engineering-economic analysis that could help improve the realism and policy relevance of engineering-economic modeling frameworks. We also explore solutions to strengthen the policy usefulness of engineering-economic analysis that can be built from a framework of multi-disciplinary cooperation. We focus on the so-called ''engineering-economic'' (or ''bottom-up'') models, as they include the amount of detail that is commonly needed to model policy scenarios. We identify research priorities for the modeling framework, technology representation in models, policy evaluation and modeling of decision-making behavior.

  10. Energy modeling issues in quick service restaurants

    Energy Technology Data Exchange (ETDEWEB)

    Smith, V.A.; Johnson, K.F.

    1997-03-01

    The complexity of monitoring and modeling the energy performance of food-service facilities was discussed. Usually, less than one third of the energy consumed in a commercial food-service facility is used by equipment and systems typically modeled in building simulation software such as DOE-2. Algorithms have not yet been developed to handle independent makeup air units and the kitchen and dining room HVAC systems. The energy used by food process equipment and water heating is based on customer-volume and operation-hours. Monitoring projects have been undertaken to provide detailed energy use profiles of individual appliances and whole restaurants. Some technical issues that are unique to food-service modeling in current versions of DOE-2.1E software in the context of quick service restaurants, such as difficulties in modelling internal heat gains of hooded cooking appliances and walk-in refrigeration, and system and zone limitations on tracking energy consumption, were discussed. 1 fig.

  11. Energy based prediction models for building acoustics

    DEFF Research Database (Denmark)

    Brunskog, Jonas

    2012-01-01

    In order to reach robust and simplified yet accurate prediction models, energy based principle are commonly used in many fields of acoustics, especially in building acoustics. This includes simple energy flow models, the framework of statistical energy analysis (SEA) as well as more elaborated...... principles as, e.g., wave intensity analysis (WIA). The European standards for building acoustic predictions, the EN 12354 series, are based on energy flow and SEA principles. In the present paper, different energy based prediction models are discussed and critically reviewed. Special attention is placed...... on underlying basic assumptions, such as diffuse fields, high modal overlap, resonant field being dominant, etc., and the consequences of these in terms of limitations in the theory and in the practical use of the models....

  12. Clustering properties of dynamical dark energy models

    International Nuclear Information System (INIS)

    Avelino, P. P.; Beca, L. M. G.; Martins, C. J. A. P.

    2008-01-01

    We provide a generic but physically clear discussion of the clustering properties of dark energy models. We explicitly show that in quintessence-type models the dark energy fluctuations, on scales smaller than the Hubble radius, are of the order of the perturbations to the Newtonian gravitational potential, hence necessarily small on cosmological scales. Moreover, comparable fluctuations are associated with different gauge choices. We also demonstrate that the often used homogeneous approximation is unrealistic, and that the so-called dark energy mutation is a trivial artifact of an effective, single fluid description. Finally, we discuss the particular case where the dark energy fluid is nonminimally coupled to dark matter

  13. Agent based modeling of energy networks

    International Nuclear Information System (INIS)

    Gonzalez de Durana, José María; Barambones, Oscar; Kremers, Enrique; Varga, Liz

    2014-01-01

    Highlights: • A new approach for energy network modeling is designed and tested. • The agent-based approach is general and no technology dependent. • The models can be easily extended. • The range of applications encompasses from small to large energy infrastructures. - Abstract: Attempts to model any present or future power grid face a huge challenge because a power grid is a complex system, with feedback and multi-agent behaviors, integrated by generation, distribution, storage and consumption systems, using various control and automation computing systems to manage electricity flows. Our approach to modeling is to build upon an established model of the low voltage electricity network which is tested and proven, by extending it to a generalized energy model. But, in order to address the crucial issues of energy efficiency, additional processes like energy conversion and storage, and further energy carriers, such as gas, heat, etc., besides the traditional electrical one, must be considered. Therefore a more powerful model, provided with enhanced nodes or conversion points, able to deal with multidimensional flows, is being required. This article addresses the issue of modeling a local multi-carrier energy network. This problem can be considered as an extension of modeling a low voltage distribution network located at some urban or rural geographic area. But instead of using an external power flow analysis package to do the power flow calculations, as used in electric networks, in this work we integrate a multiagent algorithm to perform the task, in a concurrent way to the other simulation tasks, and not only for the electric fluid but also for a number of additional energy carriers. As the model is mainly focused in system operation, generation and load models are not developed

  14. Modeling international trends in energy efficiency

    International Nuclear Information System (INIS)

    Stern, David I.

    2012-01-01

    I use a stochastic production frontier to model energy efficiency trends in 85 countries over a 37-year period. Differences in energy efficiency across countries are modeled as a stochastic function of explanatory variables and I estimate the model using the cross-section of time-averaged data, so that no structure is imposed on technological change over time. Energy efficiency is measured using a new energy distance function approach. The country using the least energy per unit output, given its mix of outputs and inputs, defines the global production frontier. A country's relative energy efficiency is given by its distance from the frontier—the ratio of its actual energy use to the minimum required energy use, ceteris paribus. Energy efficiency is higher in countries with, inter alia, higher total factor productivity, undervalued currencies, and smaller fossil fuel reserves and it converges over time across countries. Globally, technological change was the most important factor counteracting the energy-use and carbon-emissions increasing effects of economic growth.

  15. Solvation of lithium ion in dimethoxyethane and propylene carbonate

    Science.gov (United States)

    Chaban, Vitaly

    2015-07-01

    Solvation of the lithium ion (Li+) in dimethoxyethane (DME) and propylene carbonate (PC) is of scientific significance and urgency in the context of lithium-ion batteries. I report PM7-MD simulations on the composition of Li+ solvation shells (SH) in a few DME/PC mixtures. The equimolar mixture features preferential solvation by PC, in agreement with classical MD studies. However, one DME molecule is always present in the first SH, supplementing the cage formed by five PC molecules. As PC molecules get removed, DME gradually substitutes vacant places. In the PC-poor mixtures, an entire SH is populated by five DME molecules.

  16. Temperature and isotope effects on the shape of the optical absorption spectrum of solvated electrons in water

    International Nuclear Information System (INIS)

    Jou, F.Y.; Freeman, G.R.

    1979-01-01

    The optical absorption spectra of solvated electrons in H 2 O and D 2 O have been measured at 274, 298, 340, and 380 K. All the spectra were fitted very well with the Gaussian and Lorentzian shape functions at the low- and high-energy sides of the absorption maximum, respectively, excluding the high-energy tail. The spectrum does not shift uniformly with temperature. The temperature coefficient of absorption decreases rapidly with increasing energy on the low-energy side of the absorption maximum, while it changes only slightly on the high-energy side. When the temperature increases the Lorentzian width remains constant, the Gaussian width varies proportionally to T/sup 1/2/, and the spectrum becomes more symmetrical. On going from H 2 O to D 2 O we found that the spectrum at a given A/A/sub max/ shows a shift of +0.05 eV in the low-energy wing. The shift decreases with increasing energy, reaching 0.03 eV at the absorption maximum. On the high-energy side of the band the shift becomes negative at hν > 2.2 eV. The shift on the low-energy side seems to be related to the difference of the zero-point energies of the inter- and intramolecular vibrations. The wavelength dependence of the temperature and isotope effects is consistent with the model that different types of excitation occur on the low- and high-energy sides of the absorption band. The temperature and isotopic dependence of the low-energy side are consistent with its width being due to phonon interactions

  17. Modelling energy utilisation in broiler breeder hens.

    Science.gov (United States)

    Rabello, C B V; Sakomura, N K; Longo, F A; Couto, H P; Pacheco, C R; Fernandes, J B K

    2006-10-01

    1. The objective of this study was to determine a metabolisable energy (ME) requirement model for broiler breeder hens. The influence of temperature on ME requirements for maintenance was determined in experiments conducted in three environmental rooms with temperatures kept constant at 13, 21 and 30 degrees C using a comparative slaughter technique. The energy requirements for weight gain were determined based upon body energy content and efficiency of energy utilisation for weight gain. The energy requirements for egg production were determined on the basis of egg energy content and efficiency of energy deposition in the eggs. 2. The following model was developed using these results: ME = kgW0.75(806.53-26.45T + 0.50T2) + 31.90G + 10.04EM, where kgW0.75 is body weight (kg) raised to the power 0.75, T is temperature ( degrees C), G is weight gain (g) and EM is egg mass (g). 3. A feeding trial was conducted using 400 Hubbard Hi-Yield broiler breeder hens and 40 Peterson males from 31 to 46 weeks of age in order to compare use of the model with a recommended feeding programme for this strain of bird. The application of the model in breeder hens provided good productive and reproductive performance and better results in feed and energy conversion than in hens fed according to strain recommendation. In conclusion, the model evaluated predicted an ME intake which matched breeder hens' requirements.

  18. Energy models for commercial energy prediction and substitution of renewable energy sources

    International Nuclear Information System (INIS)

    Iniyan, S.; Suganthi, L.; Samuel, Anand A.

    2006-01-01

    In this paper, three models have been projected namely Modified Econometric Mathematical (MEM) model, Mathematical Programming Energy-Economy-Environment (MPEEE) model, and Optimal Renewable Energy Mathematical (OREM) model. The actual demand for coal, oil and electricity is predicted using the MEM model based on economic, technological and environmental factors. The results were used in the MPEEE model, which determines the optimum allocation of commercial energy sources based on environmental limitations. The gap between the actual energy demand from the MEM model and optimal energy use from the MPEEE model, has to be met by the renewable energy sources. The study develops an OREM model that would facilitate effective utilization of renewable energy sources in India, based on cost, efficiency, social acceptance, reliability, potential and demand. The economic variations in solar energy systems and inclusion of environmental constraint are also analyzed with OREM model. The OREM model will help policy makers in the formulation and implementation of strategies concerning renewable energy sources in India for the next two decades

  19. Total energy calculations from self-energy models

    International Nuclear Information System (INIS)

    Sanchez-Friera, P.

    2001-06-01

    Density-functional theory is a powerful method to calculate total energies of large systems of interacting electrons. The usefulness of this method, however, is limited by the fact that an approximation is required for the exchange-correlation energy. Currently used approximations (LDA and GGA) are not sufficiently accurate in many physical problems, as for instance the study of chemical reactions. It has been shown that exchange-correlation effects can be accurately described via the self-energy operator in the context of many-body perturbation theory. This is, however, a computationally very demanding approach. In this thesis a new scheme for calculating total energies is proposed, which combines elements from many-body perturbation theory and density-functional theory. The exchange-correlation energy functional is built from a simplified model of the self-energy, that nevertheless retains the main features of the exact operator. The model is built in such way that the computational effort is not significantly increased with respect to that required in a typical density-functional theory calculation. (author)

  20. Impacts of Model Building Energy Codes

    Energy Technology Data Exchange (ETDEWEB)

    Athalye, Rahul A. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Sivaraman, Deepak [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Elliott, Douglas B. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Liu, Bing [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Bartlett, Rosemarie [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

    2016-10-31

    The U.S. Department of Energy (DOE) Building Energy Codes Program (BECP) periodically evaluates national and state-level impacts associated with energy codes in residential and commercial buildings. Pacific Northwest National Laboratory (PNNL), funded by DOE, conducted an assessment of the prospective impacts of national model building energy codes from 2010 through 2040. A previous PNNL study evaluated the impact of the Building Energy Codes Program; this study looked more broadly at overall code impacts. This report describes the methodology used for the assessment and presents the impacts in terms of energy savings, consumer cost savings, and reduced CO2 emissions at the state level and at aggregated levels. This analysis does not represent all potential savings from energy codes in the U.S. because it excludes several states which have codes which are fundamentally different from the national model energy codes or which do not have state-wide codes. Energy codes follow a three-phase cycle that starts with the development of a new model code, proceeds with the adoption of the new code by states and local jurisdictions, and finishes when buildings comply with the code. The development of new model code editions creates the potential for increased energy savings. After a new model code is adopted, potential savings are realized in the field when new buildings (or additions and alterations) are constructed to comply with the new code. Delayed adoption of a model code and incomplete compliance with the code’s requirements erode potential savings. The contributions of all three phases are crucial to the overall impact of codes, and are considered in this assessment.

  1. Directory of energy information administration models 1995

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1995-07-13

    This updated directory has been published annually; after this issue, it will be published only biennially. The Disruption Impact Simulator Model in use by EIA is included. Model descriptions have been updated according to revised documentation approved during the past year. This directory contains descriptions about each model, including title, acronym, purpose, followed by more detailed information on characteristics, uses, and requirements. Sources for additional information are identified. Included are 37 EIA models active as of February 1, 1995. The first group is the National Energy Modeling System (NEMS) models. The second group is all other EIA models that are not part of NEMS. Appendix A identifies major EIA modeling systems and the models within these systems. Appendix B is a summary of the `Annual Energy Outlook` Forecasting System.

  2. Directory of Energy Information Administration Models 1993

    Energy Technology Data Exchange (ETDEWEB)

    1993-07-06

    This directory contains descriptions about each model, including the title, acronym, purpose, followed by more detailed information on characteristics, uses, and requirements. Sources for additional information are identified. Included in this directory are 35 EIA models active as of May 1, 1993. Models that run on personal computers are identified by ``PC`` as part of the acronym. EIA is developing new models, a National Energy Modeling System (NEMS), and is making changes to existing models to include new technologies, environmental issues, conservation, and renewables, as well as extend forecast horizon. Other parts of the Department are involved in this modeling effort. A fully operational model is planned which will integrate completed segments of NEMS for its first official application--preparation of EIA`s Annual Energy Outlook 1994. Abstracts for the new models will be included in next year`s version of this directory.

  3. World Energy Projection System model documentation

    International Nuclear Information System (INIS)

    Hutzler, M.J.; Anderson, A.T.

    1997-09-01

    The World Energy Projection System (WEPS) was developed by the Office of Integrated Analysis and Forecasting within the Energy Information Administration (EIA), the independent statistical and analytical agency of the US Department of Energy. WEPS is an integrated set of personal computer based spreadsheets containing data compilations, assumption specifications, descriptive analysis procedures, and projection models. The WEPS accounting framework incorporates projections from independently documented models and assumptions about the future energy intensity of economic activity (ratios of total energy consumption divided by gross domestic product GDP), and about the rate of incremental energy requirements met by natural gas, coal, and renewable energy sources (hydroelectricity, geothermal, solar, wind, biomass, and other renewable resources). Projections produced by WEPS are published in the annual report, International Energy Outlook. This report documents the structure and procedures incorporated in the 1998 version of the WEPS model. It has been written to provide an overview of the structure of the system and technical details about the operation of each component of the model for persons who wish to know how WEPS projections are produced by EIA

  4. QCD parton model at collider energies

    International Nuclear Information System (INIS)

    Ellis, R.K.

    1984-09-01

    Using the example of vector boson production, the application of the QCD improved parton model at collider energies is reviewed. The reliability of the extrapolation to SSC energies is assessed. Predictions at √S = 0.54 TeV are compared with data. 21 references

  5. World Energy Projection System model documentation

    Energy Technology Data Exchange (ETDEWEB)

    Hutzler, M.J.; Anderson, A.T.

    1997-09-01

    The World Energy Projection System (WEPS) was developed by the Office of Integrated Analysis and Forecasting within the Energy Information Administration (EIA), the independent statistical and analytical agency of the US Department of Energy. WEPS is an integrated set of personal computer based spreadsheets containing data compilations, assumption specifications, descriptive analysis procedures, and projection models. The WEPS accounting framework incorporates projections from independently documented models and assumptions about the future energy intensity of economic activity (ratios of total energy consumption divided by gross domestic product GDP), and about the rate of incremental energy requirements met by natural gas, coal, and renewable energy sources (hydroelectricity, geothermal, solar, wind, biomass, and other renewable resources). Projections produced by WEPS are published in the annual report, International Energy Outlook. This report documents the structure and procedures incorporated in the 1998 version of the WEPS model. It has been written to provide an overview of the structure of the system and technical details about the operation of each component of the model for persons who wish to know how WEPS projections are produced by EIA.

  6. Energy and development : A modelling approach

    NARCIS (Netherlands)

    van Ruijven, B.J.|info:eu-repo/dai/nl/304834521

    2008-01-01

    Rapid economic growth of developing countries like India and China implies that these countries become important actors in the global energy system. Examples of this impact are the present day oil shortages and rapidly increasing emissions of greenhouse gases. Global energy models are used explore

  7. Improvements to the APBS biomolecular solvation software suite: Improvements to the APBS Software Suite

    Energy Technology Data Exchange (ETDEWEB)

    Jurrus, Elizabeth [Pacific Northwest National Laboratory, Richland Washington; Engel, Dave [Pacific Northwest National Laboratory, Richland Washington; Star, Keith [Pacific Northwest National Laboratory, Richland Washington; Monson, Kyle [Pacific Northwest National Laboratory, Richland Washington; Brandi, Juan [Pacific Northwest National Laboratory, Richland Washington; Felberg, Lisa E. [University of California, Berkeley California; Brookes, David H. [University of California, Berkeley California; Wilson, Leighton [University of Michigan, Ann Arbor Michigan; Chen, Jiahui [Southern Methodist University, Dallas Texas; Liles, Karina [Pacific Northwest National Laboratory, Richland Washington; Chun, Minju [Pacific Northwest National Laboratory, Richland Washington; Li, Peter [Pacific Northwest National Laboratory, Richland Washington; Gohara, David W. [St. Louis University, St. Louis Missouri; Dolinsky, Todd [FoodLogiQ, Durham North Carolina; Konecny, Robert [University of California San Diego, San Diego California; Koes, David R. [University of Pittsburgh, Pittsburgh Pennsylvania; Nielsen, Jens Erik [Protein Engineering, Novozymes A/S, Copenhagen Denmark; Head-Gordon, Teresa [University of California, Berkeley California; Geng, Weihua [Southern Methodist University, Dallas Texas; Krasny, Robert [University of Michigan, Ann Arbor Michigan; Wei, Guo-Wei [Michigan State University, East Lansing Michigan; Holst, Michael J. [University of California San Diego, San Diego California; McCammon, J. Andrew [University of California San Diego, San Diego California; Baker, Nathan A. [Pacific Northwest National Laboratory, Richland Washington; Brown University, Providence Rhode Island

    2017-10-24

    The Adaptive Poisson-Boltzmann Solver (APBS) software was developed to solve the equations of continuum electrostatics for large biomolecular assemblages that has provided impact in the study of a broad range of chemical, biological, and biomedical applications. APBS addresses three key technology challenges for understanding solvation and electrostatics in biomedical applications: accurate and efficient models for biomolecular solvation and electrostatics, robust and scalable software for applying those theories to biomolecular systems, and mechanisms for sharing and analyzing biomolecular electrostatics data in the scientific community. To address new research applications and advancing computational capabilities, we have continually updated APBS and its suite of accompanying software since its release in 2001. In this manuscript, we discuss the models and capabilities that have recently been implemented within the APBS software package including: a Poisson-Boltzmann analytical and a semi-analytical solver, an optimized boundary element solver, a geometry-based geometric flow solvation model, a graph theory based algorithm for determining pKa values, and an improved web-based visualization tool for viewing electrostatics.

  8. Modelling household responses to energy efficiency interventions ...

    African Journals Online (AJOL)

    2010-11-01

    Nov 1, 2010 ... to interventions aimed at reducing energy consumption (specifically the use of .... 4 A system dynamics model of electricity consumption ...... to base comparisons on overly detailed quantitative predictions of behaviour.

  9. Modelling the energy transition in cities

    Energy Technology Data Exchange (ETDEWEB)

    Huber, Felix [Wuppertal Univ. (Germany). Dept. of Civil Engineering; Schwarze, Bjoern; Spiekermann, Klaus; Wegener, Michael [Spiekermann und Wegener Urban and Regional Research, Dortmund (Germany)

    2013-09-01

    The history of cities is a history of energy transitions. In the medieval city heating and cooking occurred with wood and peat. The growth of the industrial city in the 19th century was built on coal and electricity. The sprawling metropolis of the 20th century was made possible by oil and gas. How will the city of the 21st century look after the next energy transition from fossil to renewable energy? This paper reports on the extension of an urban land-use transport interaction model to a model of the energy transition in the Ruhr Area, a five-million agglomeration in Germany. The paper presents the planned model extensions and how they are to be integrated into the model and shows first preliminary results.

  10. Solvated electrons at elevated temperatures in different alcohols: Temperature and molecular structure effects

    Energy Technology Data Exchange (ETDEWEB)

    Yan, Yu [Department of Nuclear Engineering and Management, Graduate School of Engineering, University of Tokyo, 7-3-1 Hongo, Bunkyo, Tokyo 113-8656 (Japan); Lin, Mingzhang [Nuclear Science and Engineering Directorate, Japan Atomic Energy Agency, 2-4 Shirakata-Shirane, Tokai, Naka, Ibaraki 319-1195 (Japan); Katsumura, Yosuke, E-mail: katsu@n.t.u-tokyo.ac.j [Department of Nuclear Engineering and Management, Graduate School of Engineering, University of Tokyo, 7-3-1 Hongo, Bunkyo, Tokyo 113-8656 (Japan); Nuclear Professional School, Graduate School of Engineering, University of Tokyo, 2-22 Shirakata-Shirane, Tokai, Naka, Ibaraki 319-1188 (Japan); Fu, Haiying; Muroya, Yusa [Nuclear Professional School, Graduate School of Engineering, University of Tokyo, 2-22 Shirakata-Shirane, Tokai, Naka, Ibaraki 319-1188 (Japan)

    2010-12-15

    The absorption spectra of solvated electrons in pentanol, hexanol and octanol are measured from 22 to 200, 22 to 175 and 50 to150 {sup o}C, respectively, at a fixed pressure of 15 MPa, using nanosecond pulse radiolysis technique. The results show that the peak positions of the absorption spectra have a red-shift (shift to longer wavelengths) as temperature increases, similar to water and other alcohols. Including the above mentioned data, a compilation of currently available experimental data on the energy of absorption maximum (E{sub max}) of solvated electrons changed with temperature in monohydric alcohols, diols and triol is presented. E{sub max} of solvated electron is larger in those alcohols that have more OH groups at all the temperatures. The molecular structure effect, including OH numbers, OH position and carbon chain length, is investigated. For the primary alcohols with same OH group number and position, the temperature coefficient increases with increase in chain length. For the alcohols with same chain length and OH numbers, temperature coefficient is larger for the symmetric alcohols than the asymmetric ones.

  11. High-dimensional neural network potentials for solvation: The case of protonated water clusters in helium

    Science.gov (United States)

    Schran, Christoph; Uhl, Felix; Behler, Jörg; Marx, Dominik

    2018-03-01

    The design of accurate helium-solute interaction potentials for the simulation of chemically complex molecules solvated in superfluid helium has long been a cumbersome task due to the rather weak but strongly anisotropic nature of the interactions. We show that this challenge can be met by using a combination of an effective pair potential for the He-He interactions and a flexible high-dimensional neural network potential (NNP) for describing the complex interaction between helium and the solute in a pairwise additive manner. This approach yields an excellent agreement with a mean absolute deviation as small as 0.04 kJ mol-1 for the interaction energy between helium and both hydronium and Zundel cations compared with coupled cluster reference calculations with an energetically converged basis set. The construction and improvement of the potential can be performed in a highly automated way, which opens the door for applications to a variety of reactive molecules to study the effect of solvation on the solute as well as the solute-induced structuring of the solvent. Furthermore, we show that this NNP approach yields very convincing agreement with the coupled cluster reference for properties like many-body spatial and radial distribution functions. This holds for the microsolvation of the protonated water monomer and dimer by a few helium atoms up to their solvation in bulk helium as obtained from path integral simulations at about 1 K.

  12. Network topology for the formation of solvated electrons in binary CaO–Al2O3 composition glasses

    Science.gov (United States)

    Akola, Jaakko; Kohara, Shinji; Ohara, Koji; Fujiwara, Akihiko; Watanabe, Yasuhiro; Masuno, Atsunobu; Usuki, Takeshi; Kubo, Takashi; Nakahira, Atsushi; Nitta, Kiyofumi; Uruga, Tomoya; Weber, J. K. Richard; Benmore, Chris J.

    2013-01-01

    Glass formation in the CaO–Al2O3 system represents an important phenomenon because it does not contain typical network-forming cations. We have produced structural models of CaO–Al2O3 glasses using combined density functional theory–reverse Monte Carlo simulations and obtained structures that reproduce experiments (X-ray and neutron diffraction, extended X-ray absorption fine structure) and result in cohesive energies close to the crystalline ground states. The O–Ca and O–Al coordination numbers are similar in the eutectic 64 mol % CaO (64CaO) glass [comparable to 12CaO·7Al2O3 (C12A7)], and the glass structure comprises a topologically disordered cage network with large-sized rings. This topologically disordered network is the signature of the high glass-forming ability of 64CaO glass and high viscosity in the melt. Analysis of the electronic structure reveals that the atomic charges for Al are comparable to those for Ca, and the bond strength of Al–O is stronger than that of Ca–O, indicating that oxygen is more weakly bound by cations in CaO-rich glass. The analysis shows that the lowest unoccupied molecular orbitals occurs in cavity sites, suggesting that the C12A7 electride glass [Kim SW, Shimoyama T, Hosono H (2011) Science 333(6038):71–74] synthesized from a strongly reduced high-temperature melt can host solvated electrons and bipolarons. Calculations of 64CaO glass structures with few subtracted oxygen atoms (additional electrons) confirm this observation. The comparable atomic charges and coordination of the cations promote more efficient elemental mixing, and this is the origin of the extended cage structure and hosted solvated (trapped) electrons in the C12A7 glass. PMID:23723350

  13. Modeling Innovations Advance Wind Energy Industry

    Science.gov (United States)

    2009-01-01

    In 1981, Glenn Research Center scientist Dr. Larry Viterna developed a model that predicted certain elements of wind turbine performance with far greater accuracy than previous methods. The model was met with derision from others in the wind energy industry, but years later, Viterna discovered it had become the most widely used method of its kind, enabling significant wind energy technologies-like the fixed pitch turbines produced by manufacturers like Aerostar Inc. of Westport, Massachusetts-that are providing sustainable, climate friendly energy sources today.

  14. Policy modeling for industrial energy use

    Energy Technology Data Exchange (ETDEWEB)

    Worrell, Ernst; Park, Hi-Chun; Lee, Sang-Gon; Jung, Yonghun; Kato, Hiroyuki; Ramesohl, Stephan; Boyd, Gale; Eichhammer, Wolfgang; Nyboer, John; Jaccard, Mark; Nordqvist, Joakim; Boyd, Christopher; Klee, Howard; Anglani, Norma; Biermans, Gijs

    2003-03-01

    The international workshop on Policy Modeling for Industrial Energy Use was jointly organized by EETA (Professional Network for Engineering Economic Technology Analysis) and INEDIS (International Network for Energy Demand Analysis in the Industrial Sector). The workshop has helped to layout the needs and challenges to include policy more explicitly in energy-efficiency modeling. The current state-of-the-art models have a proven track record in forecasting future trends under conditions similar to those faced in the recent past. However, the future of energy policy in a climate-restrained world is likely to demand different and additional services to be provided by energy modelers. In this workshop some of the international models used to make energy consumption forecasts have been discussed as well as innovations to enable the modeling of policy scenarios. This was followed by the discussion of future challenges, new insights in the data needed to determine the inputs into energy model s, and methods to incorporate decision making and policy in the models. Based on the discussion the workshop participants came to the following conclusions and recommendations: Current energy models are already complex, and it is already difficult to collect the model inputs. Hence, new approaches should be transparent and not lead to extremely complex models that try to ''do everything''. The model structure will be determined by the questions that need to be answered. A good understanding of the decision making framework of policy makers and clear communication on the needs are essential to make any future energy modeling effort successful. There is a need to better understand the effects of policy on future energy use, emissions and the economy. To allow the inclusion of policy instruments in models, evaluation of programs and instruments is essential, and need to be included in the policy instrument design. Increased efforts are needed to better understand the

  15. Deterministic models for energy-loss straggling

    International Nuclear Information System (INIS)

    Prinja, A.K.; Gleicher, F.; Dunham, G.; Morel, J.E.

    1999-01-01

    Inelastic ion interactions with target electrons are dominated by extremely small energy transfers that are difficult to resolve numerically. The continuous-slowing-down (CSD) approximation is then commonly employed, which, however, only preserves the mean energy loss per collision through the stopping power, S(E) = ∫ 0 ∞ dEprime (E minus Eprime) σ s (E → Eprime). To accommodate energy loss straggling, a Gaussian distribution with the correct mean-squared energy loss (akin to a Fokker-Planck approximation in energy) is commonly used in continuous-energy Monte Carlo codes. Although this model has the unphysical feature that ions can be upscattered, it nevertheless yields accurate results. A multigroup model for energy loss straggling was recently presented for use in multigroup Monte Carlo codes or in deterministic codes that use multigroup data. The method has the advantage that the mean and mean-squared energy loss are preserved without unphysical upscatter and hence is computationally efficient. Results for energy spectra compared extremely well with Gaussian distributions under the idealized conditions for which the Gaussian may be considered to be exact. Here, the authors present more consistent comparisons by extending the method to accommodate upscatter and, further, compare both methods with exact solutions obtained from an analog Monte Carlo simulation, for a straight-ahead transport problem

  16. Holographic dark energy in the DGP model

    International Nuclear Information System (INIS)

    Cruz, Norman; Lepe, Samuel; Pena, Francisco; Avelino, Arturo

    2012-01-01

    The braneworld model proposed by Dvali, Gabadadze, and Porrati leads to an accelerated universe without cosmological constant or any other form of dark energy. Nevertheless, we have investigated the consequences of this model when an holographic dark energy is included, taking the Hubble scale as IR cutoff. We have found that the holographic dark energy leads to an accelerated flat universe (de Sitter-like expansion) for the two branches: ε=±1, of the DGP model. Nevertheless, in universes with no null curvature the dark energy presents an EoS corresponding to a phantom fluid during the present era and evolving to a de Sitter-like phase for future cosmic time. In the special case in which the holographic parameter c is equal to one we have found a sudden singularity in closed universes. In this case the expansion is decelerating. (orig.)

  17. Holographic dark energy in the DGP model

    Energy Technology Data Exchange (ETDEWEB)

    Cruz, Norman [Universidad de Santiago, Departamento de Fisica, Facultad de Ciencia, Santiago (Chile); Lepe, Samuel [Pontificia Universidad Catolica de Valparaiso, Instituto de Fisica, Facultad de Ciencias, Valparaiso (Chile); Pena, Francisco [Universidad de La Frontera, Departamento de Ciencias Fisicas, Facultad de Ingenieria, Ciencias y Administracion, Avda. Francisco Salazar 01145, Casilla 54-D, Temuco (Chile); Avelino, Arturo [Universidad de Guanajuato, Departamento de Fisica, DCI, Codigo Postal 37150, Leon, Guanajuato (Mexico)

    2012-09-15

    The braneworld model proposed by Dvali, Gabadadze, and Porrati leads to an accelerated universe without cosmological constant or any other form of dark energy. Nevertheless, we have investigated the consequences of this model when an holographic dark energy is included, taking the Hubble scale as IR cutoff. We have found that the holographic dark energy leads to an accelerated flat universe (de Sitter-like expansion) for the two branches: {epsilon}={+-}1, of the DGP model. Nevertheless, in universes with no null curvature the dark energy presents an EoS corresponding to a phantom fluid during the present era and evolving to a de Sitter-like phase for future cosmic time. In the special case in which the holographic parameter c is equal to one we have found a sudden singularity in closed universes. In this case the expansion is decelerating. (orig.)

  18. Models for efficient integration of solar energy

    DEFF Research Database (Denmark)

    Bacher, Peder

    the available flexibility in the system. In the present thesis methods related to operation of solar energy systems and for optimal energy use in buildings are presented. Two approaches for forecasting of solar power based on numerical weather predictions (NWPs) are presented, they are applied to forecast......Efficient operation of energy systems with substantial amount of renewable energy production is becoming increasingly important. Renewables are dependent on the weather conditions and are therefore by nature volatile and uncontrollable, opposed to traditional energy production based on combustion....... The "smart grid" is a broad term for the technology for addressing the challenge of operating the grid with a large share of renewables. The "smart" part is formed by technologies, which models the properties of the systems and efficiently adapt the load to the volatile energy production, by using...

  19. Exploring the ab initio/classical free energy perturbation method: The hydration free energy of water

    International Nuclear Information System (INIS)

    Sakane, Shinichi; Yezdimer, Eric M.; Liu, Wenbin; Barriocanal, Jose A.; Doren, Douglas J.; Wood, Robert H.

    2000-01-01

    The ab initio/classical free energy perturbation (ABC-FEP) method proposed previously by Wood et al. [J. Chem. Phys. 110, 1329 (1999)] uses classical simulations to calculate solvation free energies within an empirical potential model, then applies free energy perturbation theory to determine the effect of changing the empirical solute-solvent interactions to corresponding interactions calculated from ab initio methods. This approach allows accurate calculation of solvation free energies using an atomistic description of the solvent and solute, with interactions calculated from first principles. Results can be obtained at a feasible computational cost without making use of approximations such as a continuum solvent or an empirical cavity formation energy. As such, the method can be used far from ambient conditions, where the empirical parameters needed for approximate theories of solvation may not be available. The sources of error in the ABC-FEP method are the approximations in the ab initio method, the finite sample of configurations, and the classical solvent model. This article explores the accuracy of various approximations used in the ABC-FEP method by comparing to the experimentally well-known free energy of hydration of water at two state points (ambient conditions, and 973.15 K and 600 kg/m3). The TIP4P-FQ model [J. Chem. Phys. 101, 6141 (1994)] is found to be a reliable solvent model for use with this method, even at supercritical conditions. Results depend strongly on the ab initio method used: a gradient-corrected density functional theory is not adequate, but a localized MP2 method yields excellent agreement with experiment. Computational costs are reduced by using a cluster approximation, in which ab initio pair interaction energies are calculated between the solute and up to 60 solvent molecules, while multi-body interactions are calculated with only a small cluster (5 to 12 solvent molecules). Sampling errors for the ab initio contribution to

  20. Estimation of abraham solvation equation coefficients for hydrogen bond formation from abraham solvation parameters for solute activity and basicity

    NARCIS (Netherlands)

    Noort, van P.C.M.

    2013-01-01

    Abraham solvation equations find widespread use in environmental chemistry and pharmaco-chemistry. The coefficients in these equations, which are solvent (system) descriptors, are usually determined by fitting experimental data. To simplify the determination of these coefficients in Abraham

  1. Improved diagnostic model for estimating wind energy

    Energy Technology Data Exchange (ETDEWEB)

    Endlich, R.M.; Lee, J.D.

    1983-03-01

    Because wind data are available only at scattered locations, a quantitative method is needed to estimate the wind resource at specific sites where wind energy generation may be economically feasible. This report describes a computer model that makes such estimates. The model uses standard weather reports and terrain heights in deriving wind estimates; the method of computation has been changed from what has been used previously. The performance of the current model is compared with that of the earlier version at three sites; estimates of wind energy at four new sites are also presented.

  2. A Meta Model for Domestic Energy Consumption

    Directory of Open Access Journals (Sweden)

    K.,J SREEKANTH

    2011-01-01

    Full Text Available Prediction of energy consumption particularly in micro level is of vital importance in terms of energy planning and also implementation of any Clean Development Mechanism (CDM activities that has become the order of the world today. It may be difficult to model household energy consumption using conventional methods such as time series forecasting due to many influencing factors. This paper presents a step wise regression model for forecasting domestic energy consumption based on micro level household survey data collected from Kerala, a state in southern part of India. The analysis of the data reveals significant influence of socio-economic, demographic, geographic, and family attributes upon total household energy requirements. While a wide variation in the pattern of energy requirements across the domestic sector belonging to different expenditure classes, per capita income level can be identified as the most important explanatory variable influencing variation in energy requirements. The models developed also demonstrates the influence of per capita land area, residential area among the higher income group while average age and literacy forms significant variables among the lower income group.

  3. Mathematical analysis of the boundary-integral based electrostatics estimation approximation for molecular solvation: exact results for spherical inclusions.

    Science.gov (United States)

    Bardhan, Jaydeep P; Knepley, Matthew G

    2011-09-28

    We analyze the mathematically rigorous BIBEE (boundary-integral based electrostatics estimation) approximation of the mixed-dielectric continuum model of molecular electrostatics, using the analytically solvable case of a spherical solute containing an arbitrary charge distribution. Our analysis, which builds on Kirkwood's solution using spherical harmonics, clarifies important aspects of the approximation and its relationship to generalized Born models. First, our results suggest a new perspective for analyzing fast electrostatic models: the separation of variables between material properties (the dielectric constants) and geometry (the solute dielectric boundary and charge distribution). Second, we find that the eigenfunctions of the reaction-potential operator are exactly preserved in the BIBEE model for the sphere, which supports the use of this approximation for analyzing charge-charge interactions in molecular binding. Third, a comparison of BIBEE to the recent GBε theory suggests a modified BIBEE model capable of predicting electrostatic solvation free energies to within 4% of a full numerical Poisson calculation. This modified model leads to a projection-framework understanding of BIBEE and suggests opportunities for future improvements. © 2011 American Institute of Physics

  4. Molecular hydrogen solvated in water – A computational study

    International Nuclear Information System (INIS)

    Śmiechowski, Maciej

    2015-01-01

    The aqueous hydrogen molecule is studied with molecular dynamics simulations at ambient temperature and pressure conditions, using a newly developed flexible and polarizable H 2 molecule model. The design and implementation of this model, compatible with an existing flexible and polarizable force field for water, is presented in detail. The structure of the hydration layer suggests that first-shell water molecules accommodate the H 2 molecule without major structural distortions and two-dimensional, radial-angular distribution functions indicate that as opposed to strictly tangential, the orientation of these water molecules is such that the solute is solvated with one of the free electron pairs of H 2 O. The calculated self-diffusion coefficient of H 2 (aq) agrees very well with experimental results and the time dependence of mean square displacement suggests the presence of caging on a time scale corresponding to hydrogen bond network vibrations in liquid water. Orientational correlation function of H 2 experiences an extremely short-scale decay, making the H 2 –H 2 O interaction potential essentially isotropic by virtue of rotational averaging. The inclusion of explicit polarizability in the model allows for the calculation of Raman spectra that agree very well with available experimental data on H 2 (aq) under differing pressure conditions, including accurate reproduction of the experimentally noted trends with solute pressure or concentration

  5. Energy laboratory data and model directory

    Science.gov (United States)

    Lahiri, S.; Carson, J.

    1981-07-01

    Over the past several years M.I.T. faculty, staff, and students have produced a substantial body of research and analysis relating to the production, conversion,, and use of energy in domestic and international markets. Much of this research takes the form of models and associated data bases that have enduring value in policy studies (models) and in supporting related research and modeling efforts (date). For such models and data it is important to ensure that the useful life cycle does not end with the conclusion of the research project. This directory is an important step in extending the usefulness of models and data bases available at the M.I.T. Energy Laboratory. It will be updated from time to time to include new models and data bases that have been developed, or significant changes that have occurred.

  6. Water-enhanced solvation of organics

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Jane H. [Univ. of California, Berkeley, CA (United States)

    1993-07-01

    Water-enhanced solvation (WES) was explored for Lewis acid solutes in Lewis base organic solvents, to develop cheap extract regeneration processes. WES for solid solutes was determined from ratios of solubilities of solutes in water-sat. and low-water solvent; both were determined from solid-liquid equilibrium. Vapor-headspace analysis was used to determine solute activity coefficients as function of organic phase water concentration. WES magnitudes of volatile solutes were normalized, set equal to slope of log γs vs xw/xs curve. From graph shape Δ(log γs) represents relative change in solute activity coefficient. Solutes investigated by vapor-headspace analysis were acetic acid, propionic acid, ethanol, 1,2-propylene glycol, 2,3-butylene glycol. Monocarboxylic acids had largest decrease in activity coefficient with water addition followed by glycols and alcohols. Propionic acid in cyclohexanone showed greatest water-enhancement Δ(log γacid)/Δ(xw/xacid) = -0.25. In methylcyclohexanone, the decrease of the activity coefficient of propionic acid was -0.19. Activity coefficient of propionic acid in methylcyclohexanone stopped decreasing once the water reached a 2:1 water to acid mole ratio, implying a stoichiometric relation between water, ketone, and acid. Except for 2,3-butanediol, activity coefficients of the solutes studied decreased monotonically with water content. Activity coefficient curves of ethanol, 1,2-propanediol and 2,3-butanediol did not level off at large water/solute mole ratio. Solutes investigated by solid-liquid equilibrium were citric acid, gallic acid, phenol, xylenols, 2-naphthol. Saturation concentration of citric acid in anhydrous butyl acetate increased from 0.0009 to 0.087 mol/L after 1.3 % (g/g) water co-dissolved into organic phase. Effect of water-enhanced solvation for citric acid is very large but very small for phenol and its derivatives.

  7. Energy and Development. A Modelling Approach

    International Nuclear Information System (INIS)

    Van Ruijven, B.J.

    2008-01-01

    Rapid economic growth of developing countries like India and China implies that these countries become important actors in the global energy system. Examples of this impact are the present day oil shortages and rapidly increasing emissions of greenhouse gases. Global energy models are used to explore possible future developments of the global energy system and identify policies to prevent potential problems. Such estimations of future energy use in developing countries are very uncertain. Crucial factors in the future energy use of these regions are electrification, urbanisation and income distribution, issues that are generally not included in present day global energy models. Model simulations in this thesis show that current insight in developments in low-income regions lead to a wide range of expected energy use in 2030 of the residential and transport sectors. This is mainly caused by many different model calibration options that result from the limited data availability for model development and calibration. We developed a method to identify the impact of model calibration uncertainty on future projections. We developed a new model for residential energy use in India, in collaboration with the Indian Institute of Science. Experiments with this model show that the impact of electrification and income distribution is less univocal than often assumed. The use of fuelwood, with related health risks, can decrease rapidly if the income of poor groups increases. However, there is a trade off in terms of CO2 emissions because these groups gain access to electricity and the ownership of appliances increases. Another issue is the potential role of new technologies in developing countries: will they use the opportunities of leapfrogging? We explored the potential role of hydrogen, an energy carrier that might play a central role in a sustainable energy system. We found that hydrogen only plays a role before 2050 under very optimistic assumptions. Regional energy

  8. Thermodynamic properties of water solvating biomolecular surfaces

    Science.gov (United States)

    Heyden, Matthias

    Changes in the potential energy and entropy of water molecules hydrating biomolecular interfaces play a significant role for biomolecular solubility and association. Free energy perturbation and thermodynamic integration methods allow calculations of free energy differences between two states from simulations. However, these methods are computationally demanding and do not provide insights into individual thermodynamic contributions, i.e. changes in the solvent energy or entropy. Here, we employ methods to spatially resolve distributions of hydration water thermodynamic properties in the vicinity of biomolecular surfaces. This allows direct insights into thermodynamic signatures of the hydration of hydrophobic and hydrophilic solvent accessible sites of proteins and small molecules and comparisons to ideal model surfaces. We correlate dynamic properties of hydration water molecules, i.e. translational and rotational mobility, to their thermodynamics. The latter can be used as a guide to extract thermodynamic information from experimental measurements of site-resolved water dynamics. Further, we study energy-entropy compensations of water at different hydration sites of biomolecular surfaces. This work is supported by the Cluster of Excellence RESOLV (EXC 1069) funded by the Deutsche Forschungsgemeinschaft.

  9. Characterizing emerging industrial technologies in energy models

    Energy Technology Data Exchange (ETDEWEB)

    Laitner, John A. (Skip); Worrell, Ernst; Galitsky, Christina; Hanson, Donald A.

    2003-07-29

    Conservation supply curves are a common tool in economic analysis. As such, they provide an important opportunity to include a non-linear representation of technology and technological change in economy-wide models. Because supply curves are closely related to production isoquants, we explore the possibility of using bottom-up technology assessments to inform top-down representations of energy models of the U.S. economy. Based on a recent report by LBNL and ACEEE on emerging industrial technologies within the United States, we have constructed a supply curve for 54 such technologies for the year 2015. Each of the selected technologies has been assessed with respect to energy efficiency characteristics, likely energy savings by 2015, economics, and environmental performance, as well as needs for further development or implementation of the technology. The technical potential for primary energy savings of the 54 identified technologies is equal to 3.54 Quads, or 8.4 percent of the assume d2015 industrial energy consumption. Based on the supply curve, assuming a discount rate of 15 percent and 2015 prices as forecasted in the Annual Energy Outlook2002, we estimate the economic potential to be 2.66 Quads - or 6.3 percent of the assumed forecast consumption for 2015. In addition, we further estimate how much these industrial technologies might contribute to standard reference case projections, and how much additional energy savings might be available assuming a different mix of policies and incentives. Finally, we review the prospects for integrating the findings of this and similar studies into standard economic models. Although further work needs to be completed to provide the necessary link between supply curves and production isoquants, it is hoped that this link will be a useful starting point for discussion with developers of energy-economic models.

  10. OSeMOSYS Energy Modeling Using an Extended UTOPIA Model

    Science.gov (United States)

    Lavigne, Denis

    2017-01-01

    The OSeMOSYS project offers open-access energy modeling to a wide audience. Its relative simplicity makes it appealing for academic research and governmental organizations to study the impacts of policy decisions on an energy system in the context of possibly severe greenhouse gases emissions limitations. OSeMOSYS is a tool that enhances the…

  11. Metamaterial Model of Tachyonic Dark Energy

    Directory of Open Access Journals (Sweden)

    Igor I. Smolyaninov

    2014-02-01

    Full Text Available Dark energy with negative pressure and positive energy density is believed to be responsible for the accelerated expansion of the universe. Quite a few theoretical models of dark energy are based on tachyonic fields interacting with itself and normal (bradyonic matter. Here, we propose an experimental model of tachyonic dark energy based on hyperbolic metamaterials. Wave equation describing propagation of extraordinary light inside hyperbolic metamaterials exhibits 2 + 1 dimensional Lorentz symmetry. The role of time in the corresponding effective 3D Minkowski spacetime is played by the spatial coordinate aligned with the optical axis of the metamaterial. Nonlinear optical Kerr effect bends this spacetime resulting in effective gravitational force between extraordinary photons. We demonstrate that this model has a self-interacting tachyonic sector having negative effective pressure and positive effective energy density. Moreover, a composite multilayer SiC-Si hyperbolic metamaterial exhibits closely separated tachyonic and bradyonic sectors in the long wavelength infrared range. This system may be used as a laboratory model of inflation and late time acceleration of the universe.

  12. A Statistical Model for Energy Intensity

    Directory of Open Access Journals (Sweden)

    Marjaneh Issapour

    2012-12-01

    Full Text Available A promising approach to improve scientific literacy in regards to global warming and climate change is using a simulation as part of a science education course. The simulation needs to employ scientific analysis of actual data from internationally accepted and reputable databases to demonstrate the reality of the current climate change situation. One of the most important criteria for using a simulation in a science education course is the fidelity of the model. The realism of the events and consequences modeled in the simulation is significant as well. Therefore, all underlying equations and algorithms used in the simulation must have real-world scientific basis. The "Energy Choices" simulation is one such simulation. The focus of this paper is the development of a mathematical model for "Energy Intensity" as a part of the overall system dynamics in "Energy Choices" simulation. This model will define the "Energy Intensity" as a function of other independent variables that can be manipulated by users of the simulation. The relationship discovered by this research will be applied to an algorithm in the "Energy Choices" simulation.

  13. Modeling energy-economy interactions using integrated models

    International Nuclear Information System (INIS)

    Uyterlinde, M.A.

    1994-06-01

    Integrated models are defined as economic energy models that consist of several submodels, either coupled by an interface module, or embedded in one large model. These models can be used for energy policy analysis. Using integrated models yields the following benefits. They provide a framework in which energy-economy interactions can be better analyzed than in stand-alone models. Integrated models can represent both energy sector technological details, as well as the behaviour of the market and the role of prices. Furthermore, the combination of modeling methodologies in one model can compensate weaknesses of one approach with strengths of another. These advantages motivated this survey of the class of integrated models. The purpose of this literature survey therefore was to collect and to present information on integrated models. To carry out this task, several goals were identified. The first goal was to give an overview of what is reported on these models in general. The second one was to find and describe examples of such models. Other goals were to find out what kinds of models were used as component models, and to examine the linkage methodology. Solution methods and their convergence properties were also a subject of interest. The report has the following structure. In chapter 2, a 'conceptual framework' is given. In chapter 3 a number of integrated models is described. In a table, a complete overview is presented of all described models. Finally, in chapter 4, the report is summarized, and conclusions are drawn regarding the advantages and drawbacks of integrated models. 8 figs., 29 refs

  14. DOD low energy model installation program

    International Nuclear Information System (INIS)

    Fournier, D.F. Jr.

    1993-01-01

    The Model Low Energy Installation Program is a demonstration of an installation-wide, comprehensive energy conservation program that meets the Department of Defense (DoD) energy management goals of reducing energy usage and costs by at least 20%. It employs the required strategies for meeting these goals, quantifies the environmental compliance benefits resulting from energy conservation and serves as a prototype for DoD wide application. This project will develop both analysis tools and implementation procedures as well as demonstrate the effectiveness of a comprehensive, coordinated energy conservation program based on state-of-the-art technologies. A military installation is in reality a small to medium sized city. It generally has a complete utilities infrastructure including water supply and distribution, sewage collection and treatment, electrical supply and distribution, central heating and cooling plants with thermal distribution, and a natural gas distribution system. These utilities are quite extensive and actually consume about 10-15% of the energy on the facility not counting the energy going into the central plants

  15. Hidden past of dark energy cosmological models

    International Nuclear Information System (INIS)

    Fernandez-Jambrina, L.

    2007-01-01

    In this Letter we analyse the possibility of having homogeneous isotropic cosmological models with observers reaching t=∞ in finite proper time. It is shown that just observationally-suggested dark energy models with w element of (-5/3,-1) show this feature and that they are endowed with an exotic curvature singularity. Furthermore, it is shown that non-accelerated observers in these models may experience a duration of the universe as short as desired by increasing their linear momentum. A subdivision of phantom models in two families according to this behavior is suggested

  16. Economic Modeling of Compressed Air Energy Storage

    Directory of Open Access Journals (Sweden)

    Rui Bo

    2013-04-01

    Full Text Available Due to the variable nature of wind resources, the increasing penetration level of wind power will have a significant impact on the operation and planning of the electric power system. Energy storage systems are considered an effective way to compensate for the variability of wind generation. This paper presents a detailed production cost simulation model to evaluate the economic value of compressed air energy storage (CAES in systems with large-scale wind power generation. The co-optimization of energy and ancillary services markets is implemented in order to analyze the impacts of CAES, not only on energy supply, but also on system operating reserves. Both hourly and 5-minute simulations are considered to capture the economic performance of CAES in the day-ahead (DA and real-time (RT markets. The generalized network flow formulation is used to model the characteristics of CAES in detail. The proposed model is applied on a modified IEEE 24-bus reliability test system. The numerical example shows that besides the economic benefits gained through energy arbitrage in the DA market, CAES can also generate significant profits by providing reserves, compensating for wind forecast errors and intra-hour fluctuation, and participating in the RT market.

  17. PECULIARITIES OF THE RENEWABLE ENERGY BUSINESS MODELS

    OpenAIRE

    BĂLOI Ionut-Cosmin

    2014-01-01

    By exploring the competitiveness of industries and companies, we could identify the factors whose importance is likely to generate competitive advantage. An inventory of content elements of the business model summarizes the clearest opportunities and prospects. The objectives developed throughout the paper want to identify the pillars of a renewable business model and to describe the strategic dimensions of their capitalisation in regional and national energy entrepreneurship. The trend of in...

  18. Aquifer thermal-energy-storage modeling

    Science.gov (United States)

    Schaetzle, W. J.; Lecroy, J. E.

    1982-09-01

    A model aquifer was constructed to simulate the operation of a full size aquifer. Instrumentation to evaluate the water flow and thermal energy storage was installed in the system. Numerous runs injecting warm water into a preconditioned uniform aquifer were made. Energy recoveries were evaluated and agree with comparisons of other limited available data. The model aquifer is simulated in a swimming pool, 18 ft by 4 ft, which was filled with sand. Temperature probes were installed in the system. A 2 ft thick aquifer is confined by two layers of polyethylene. Both the aquifer and overburden are sand. Four well configurations are available. The system description and original tests, including energy recovery, are described.

  19. Towards an energy end use model

    International Nuclear Information System (INIS)

    Smith Fontana, Raul

    2003-01-01

    The general equilibrium energy end use model proposed, uses linear programming as te basic and central element to optimization of variables defined in the economic and energy areas of the country related to a four factors structure: Energy, Raw Material, Capital and Labor, and related to the sectors: Residential, Commercial, Industrial, Transportation and Import/Export. Input-Output coefficients are defined in an input-output matrix of processes representing the supply of Electricity (generated by nuclear- not available in Chile-hydro, gas, fuel-oil and coal), Petroleum, Imported Natural Gas (transported and distributed) National Natural Gas, LPG, Coal, Wood and representing a demand of Residential, Commercial, Industrial, Transportation and Import/Export. There is an interaction of the final demand composition, the prices of capital, labor and taxes with the levels of operation for each process and the prices of goods and services. In addition to the prices of fuels for each annual period, to the supply and demand of energy and to the total demand it can forecast the optimum coefficients of the final demand. If the data to be collected result reasonably complete and consistent, the model will be useful for planning. A special effort should be placed in specifying a certain number of typical energy activities, the available options for fuels, the selection of them attending rational market decisions and conservation according to well known economical criteria of substitution. To simulate the process of options selection given by the activities and to allow substitutions, it is possible to introduce the logit function characterized by a Weibull distribution and the generalized substitution function characterized by the constant electricity. The model would allow, assuming differents scenario, to visualize general policies in the penetration of energy technologies. To study the penetration of electric energy generated by nuclear, in which the country does not have

  20. Solvation structures of lithium halides in methanol–water mixtures

    International Nuclear Information System (INIS)

    Sarkar, Atanu; Dixit, Mayank Kumar; Tembe, B.L.

    2015-01-01

    Highlights: • Potentials of mean force for Li + -halides are calculated in methanol–water mixtures. • Stable CIP for x methanol = 1.0 becomes unstable at and below x methanol = 0.75. • The Li + ion is preferentially solvated by methanol molecules. • The halide ions are preferentially solvated by water molecules. - Abstract: The potentials of mean force (PMFs) for the ion pairs, Li + −Cl − , Li + −Br − and Li + −I − have been calculated in five methanol–water compositions. The results obtained are verified by trailing the trajectories and calculating the ion pair distance residence times. Local structures around the ions are studied using the radial distribution functions, density profiles, orientational correlation functions, running coordination numbers and excess coordination numbers. The major change in PMF is observed as the methanol mole fraction (x methanol ) is changed from 1.0 to 0.75. The stable contact ion pair occurring for x methanol = 1.0 becomes unstable at and below x methanol = 0.75. The preferential solvation data show that the halide ions are always preferentially solvated by water molecules. Although the lithium ion is preferentially solvated by methanol molecules, there is significant affinity towards water molecules as well

  1. Learning curves in energy planning models

    Energy Technology Data Exchange (ETDEWEB)

    Barreto, L; Kypreos, S [Paul Scherrer Inst. (PSI), Villigen (Switzerland)

    1999-08-01

    This study describes the endogenous representation of investment cost learning curves into the MARKAL energy planning model. A piece-wise representation of the learning curves is implemented using Mixed Integer Programming. The approach is briefly described and some results are presented. (author) 3 figs., 5 refs.

  2. Adsorption of atmospherically relevant gases at the air/water interface: Free energy profiles of aqueous solvation of N2, O2, O3, OH, H2O, HO2 and H2O2

    Czech Academy of Sciences Publication Activity Database

    Vácha, Robert; Slavíček, Petr; Mucha, Martin; Finlayson-Pitts, B. J.; Jungwirth, Pavel

    2004-01-01

    Roč. 108, - (2004), s. 11573-11579 ISSN 1089-5639 R&D Projects: GA MŠk ME 644 Grant - others:US-NSF(US) 0209719; US-NSF(US) 0431512 Institutional research plan: CEZ:AV0Z4055905 Keywords : atmospherically relevant gases * air /water interface * free energy profiles Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.639, year: 2004

  3. Energy consumption modeling during dairy sewage pretreatment

    Directory of Open Access Journals (Sweden)

    Dąbrowski Wojciech

    2017-01-01

    Full Text Available The research was conducted in a dairy WWTP located in north-eastern Poland with the average flow of 546 m3d-1 and PE 11500 in 2016. Energy consumption was measured with the help of Lumel 3-phase network parameter transducers installed within the plant. The modeling was conducted based on the quantity and quality of raw sewage, after its screening, averaging and dissolved air flotation. The following parameters were determined: BOD5, COD. N-total and P-total. During the research period. 15 measurement series were carried out. Pollution loads removed in primary treatment varied from 167.0 to 803.5 kgO2d-1 and 1205.9 to 10032 kgO2d-1 for BOD5 and COD respectively. The energy consumption share during dairy pretreatment in relation to the total energy consumption was in the range from 13.8 to 28.5% with the mean value of 18.7% during the research period. Energy consumption indicators relating to removed pollution loads for primary treatment were established with the mean values of 0.74 and 0.83 kWhkg-1d-1 for BOD5 and COD respectively. An attempt was made to determine the influence of raw sewage characteristics and pretreatment efficiency on energy consumption of the object. A model of energy consumption during pretreatment was estimated according to the experimental data obtained in the research period. It was modeled using the linear regression model and principal component analysis.

  4. Li+ solvation and kinetics of Li+-BF4-/PF6- ion pairs in ethylene carbonate. A molecular dynamics study with classical rate theories

    Science.gov (United States)

    Chang, Tsun-Mei; Dang, Liem X.

    2017-10-01

    Using our polarizable force-field models and employing classical rate theories of chemical reactions, we examine the ethylene carbonate (EC) exchange process between the first and second solvation shells around Li+ and the dissociation kinetics of ion pairs Li+-[BF4] and Li+-[PF6] in this solvent. We calculate the exchange rates using transition state theory and correct them with transmission coefficients computed by the reactive flux, Impey, Madden, and McDonald approaches, and Grote-Hynes theory. We found that the residence times of EC around Li+ ions varied from 60 to 450 ps, depending on the correction method used. We found that the relaxation times changed significantly from Li+-[BF4] to Li+-[PF6] ion pairs in EC. Our results also show that, in addition to affecting the free energy of dissociation in EC, the anion type also significantly influences the dissociation kinetics of ion pairing.

  5. Sensitivity analysis of a modified energy model

    International Nuclear Information System (INIS)

    Suganthi, L.; Jagadeesan, T.R.

    1997-01-01

    Sensitivity analysis is carried out to validate model formulation. A modified model has been developed to predict the future energy requirement of coal, oil and electricity, considering price, income, technological and environmental factors. The impact and sensitivity of the independent variables on the dependent variable are analysed. The error distribution pattern in the modified model as compared to a conventional time series model indicated the absence of clusters. The residual plot of the modified model showed no distinct pattern of variation. The percentage variation of error in the conventional time series model for coal and oil ranges from -20% to +20%, while for electricity it ranges from -80% to +20%. However, in the case of the modified model the percentage variation in error is greatly reduced - for coal it ranges from -0.25% to +0.15%, for oil -0.6% to +0.6% and for electricity it ranges from -10% to +10%. The upper and lower limit consumption levels at 95% confidence is determined. The consumption at varying percentage changes in price and population are analysed. The gap between the modified model predictions at varying percentage changes in price and population over the years from 1990 to 2001 is found to be increasing. This is because of the increasing rate of energy consumption over the years and also the confidence level decreases as the projection is made far into the future. (author)

  6. Economic models for battery energy storage

    International Nuclear Information System (INIS)

    Reckrodt, R.C.; Anderson, M.D.; Kluczny, R.M.

    1990-01-01

    While the technology required to produce viable Battery Energy Storage System exists, the economic feasibility (cost vs. benefits) of building these systems requires justification. First, a generalized decision diagram was developed to ensure that all of the economic factors were considered and properly related for the customer-side-of-the meter. Next, two economic models that had consistently given differing results were compared. One was the McKinney model developed at UM-Rolla in 1987; the second was the SYSPLAN model developed by Battelle. Differences were resolved on a point by point basis with reference to the current economic environment. The economic model was upgraded to include the best of both models based on the resolution of these differences. The upgrades were implemented as modifications to the original SYSPLAN (1986 version) to preserve user friendliness. In this paper four specific cases are evaluated and compared. The results are as predicted, since comparison was made with two known models

  7. Development of an Integrated Global Energy Model

    International Nuclear Information System (INIS)

    Krakowski, R.A.

    1999-01-01

    The primary objective of this research was to develop a forefront analysis tool for application to enhance understanding of long-term, global, nuclear-energy and nuclear-material futures. To this end, an existing economics-energy-environmental (E 3 ) model was adopted, modified, and elaborated to examine this problem in a multi-regional (13), long-term (approximately2,100) context. The E 3 model so developed was applied to create a Los Alamos presence in this E 3 area through ''niche analyses'' that provide input to the formulation of policies dealing with and shaping of nuclear-energy and nuclear-materials futures. Results from analyses using the E 3 model have been presented at a variety of national and international conferences and workshops. Through use of the E 3 model Los Alamos was afforded the opportunity to participate in a multi-national E 3 study team that is examining a range of global, long-term nuclear issues under the auspices of the IAEA during the 1998-99 period . Finally, the E 3 model developed under this LDRD project is being used as an important component in more recent Nuclear Material Management Systems (NMMS) project

  8. High energy model for irregular absorbing particles

    International Nuclear Information System (INIS)

    Chiappetta, Pierre.

    1979-05-01

    In the framework of a high energy formulation of relativistic quantum scattering a model is presented which describes the scattering functions and polarization of irregular absorbing particles, whose dimensions are greater than the incident wavelength. More precisely in the forward direction an amplitude parametrization of eikonal type is defined which generalizes the usual diffraction theory, and in the backward direction a reflective model is used including a shadow function. The model predictions are in good agreement with the scattering measurements off irregular compact and fluffy particles performed by Zerull, Giese and Weiss (1977)

  9. Simple implementation of general dark energy models

    International Nuclear Information System (INIS)

    Bloomfield, Jolyon K.; Pearson, Jonathan A.

    2014-01-01

    We present a formalism for the numerical implementation of general theories of dark energy, combining the computational simplicity of the equation of state for perturbations approach with the generality of the effective field theory approach. An effective fluid description is employed, based on a general action describing single-scalar field models. The formalism is developed from first principles, and constructed keeping the goal of a simple implementation into CAMB in mind. Benefits of this approach include its straightforward implementation, the generality of the underlying theory, the fact that the evolved variables are physical quantities, and that model-independent phenomenological descriptions may be straightforwardly investigated. We hope this formulation will provide a powerful tool for the comparison of theoretical models of dark energy with observational data

  10. PECULIARITIES OF THE RENEWABLE ENERGY BUSINESS MODELS

    Directory of Open Access Journals (Sweden)

    BĂLOI Ionut-Cosmin

    2014-07-01

    Full Text Available By exploring the competitiveness of industries and companies, we could identify the factors whose importance is likely to generate competitive advantage. An inventory of content elements of the business model summarizes the clearest opportunities and prospects. The objectives developed throughout the paper want to identify the pillars of a renewable business model and to describe the strategic dimensions of their capitalisation in regional and national energy entrepreneurship. The trend of increasing the renewable energy business volume is driven by the entrepreneurs and company’s availability to try new markets, with many unpredictable implications and the willingness of these players or their creditors to spend their savings, in various forms, for the concerned projects. There is no alternative to intensive investment strategies, given that the small projects are not able to create high value and competitiveness for interested entrepreneurs. For this reason, the international practice shows that the business models in energy production are supported by partnerships and networks of entrepreneurs who are involved in the development of large projects. The most important feature of renewable business initiatives is on attracting the latest clean emerging technologies, and obviously the investors who can assume the risk of such great projects. The benefits of a well developed business model recommend a prudent approach in the launching in the investment strategies, because the competitive contexts hide always some dissatisfaction of the partners that endanger the business concept’s success. The small firms can develop a profitable business model by exploring the opportunity of the alliances, namely the particular joint ventures (association between Romanian and foreign firms. The advantages of joint venture's partners are considerable; they include access to expertise, resources and other assets that the partners could not achieve on their own

  11. Molecular Dynamics Simulations on the solvation and interfacial behaviour of hydrophobic species. Applications to the TATB hypothesis and to the liquid/liquid extraction of cations to supercritical CO{sub 2}; Simulations par dynamique moleculaire de la solvatation et du comportement interfacial d'especes hydrophobes: application a l'hypothese TATB et a l'extraction liquide/liquide de cations par le CO{sub 2} supercritique

    Energy Technology Data Exchange (ETDEWEB)

    Schurhammer, R

    2001-12-15

    We report molecular dynamics studies on the solvation of charged hydrophobic molecules in pure liquids and at liquid / liquid interfaces. The first part of the thesis deals with the TATB hypothesis according to which the As{phi}{sub 4}{sup +} (TA{sup +}) and B{phi}{sub 4}{sup -} (TB{sup -}) ions have the same free energy of solvation in any solvent. The two ions are found to be solvated differently in pure liquids (water, chloroform, acetonitrile) as at a chloroform / water interface. These results are confirmed by free energy calculations and by simulations on iso-volume spherical S{sup +} and S{sup -} ions, which perfectly meet the TATB criteria. The many methodological tests performed show the importance of (i) the corrected treatment of 'long range interactions' (ii) the precise repartition of atomic charges (iii) the solvent models, especially for water, on the + / - charge discrimination by solvent. In the second part, in relation to the liquid / liquid extraction of cations from water to supercritical CO{sub 2}, we report the behaviour of ions (Cs{sup +}, UO{sub 2}{sup 2+}, Eu{sup 3+}), of un-complexed extractants molecules (tri-n-butylphosphate, calixarene), of their complexes with the cations and nitric acid at a preformed chloroform / water interface and during de-mixing simulations which started from a perfectly mixed CO{sub 2} / water solutions. These studies demonstrate the importance of interfacial phenomena, of simulation conditions and acid and extractant concentrations, in assisted ion extraction to supercritical CO{sub 2}. (author)

  12. The Sustainable Energy Utility (SEU) Model for Energy Service Delivery

    Science.gov (United States)

    Houck, Jason; Rickerson, Wilson

    2009-01-01

    Climate change, energy price spikes, and concerns about energy security have reignited interest in state and local efforts to promote end-use energy efficiency, customer-sited renewable energy, and energy conservation. Government agencies and utilities have historically designed and administered such demand-side measures, but innovative…

  13. Energy Blocks--A Physical Model for Teaching Energy Concepts

    Science.gov (United States)

    Hertting, Scott

    2016-01-01

    Most physics educators would agree that energy is a very useful, albeit abstract topic. It is therefore important to use various methods to help the student internalize the concept of energy itself and its related ideas. These methods include using representations such as energy bar graphs, energy pie charts, or energy tracking diagrams.…

  14. Modeling and Simulation of Energy Recovery from a Photovoltaic ...

    African Journals Online (AJOL)

    Modeling and Simulation of Energy Recovery from a Photovoltaic Solar cell. ... Photovoltaic (PV) solar cell which converts solar energy directly into electrical energy is one of ... model of the solar panel which could represent the real systems.

  15. Modelling the impact of energy taxation

    International Nuclear Information System (INIS)

    Sjoedin, J.

    2002-01-01

    Energy taxation in Sweden is complicated and strongly guides and governs district energy production. Consequently, there is a need for methods for accurate calculation and analysis of effects that different energy tax schemes may have on district energy utilities. Here, a practicable method to analyse influence of such governmental policy measures is demonstrated. The Swedish Government has for some years now been working on a reform of energy taxation, and during this process, several interest groups have expressed their own proposals for improving and developing the system of energy taxation. Together with the present system of taxation, four new alternatives, including the proposed directive of the European Commission, are outlined in the paper. In a case study, an analysis is made of how the different tax alternatives may influence the choice of profitable investments and use of energy carriers in a medium-sized district-heating utility. The calculations are made with a linear-programming model framework. By calculating suitable types and sizes of new investments, if any, and the operation of existing and potential plants, total energy costs are minimized. Results of the analysis include the most profitable investments, which fuel should be used, roughly when during a year plants should be in operation, and at what output. In most scenarios, the most profitable measure is to invest in a waste incineration plant. However, a crucial assumption is, with reference to the new Swedish waste disposal act, a significant income from incinerating refuse. Without this income, different tax schemes result in different technical solutions being most profitable. An investment in cogeneration seems possible in only one scenario. It is also found that particular features of some alternatives seem to oppose both main governmental policy goals, and intentions of the district heating company. (Author)

  16. Grid inhomogeneous solvation theory: hydration structure and thermodynamics of the miniature receptor cucurbit[7]uril.

    Science.gov (United States)

    Nguyen, Crystal N; Young, Tom Kurtzman; Gilson, Michael K

    2012-07-28

    The displacement of perturbed water upon binding is believed to play a critical role in the thermodynamics of biomolecular recognition, but it is nontrivial to unambiguously define and answer questions about this process. We address this issue by introducing grid inhomogeneous solvation theory (GIST), which discretizes the equations of inhomogeneous solvation theory (IST) onto a three-dimensional grid situated in the region of interest around a solute molecule or complex. Snapshots from explicit solvent simulations are used to estimate localized solvation entropies, energies, and free energies associated with the grid boxes, or voxels, and properly summing these thermodynamic quantities over voxels yields information about hydration thermodynamics. GIST thus provides a smoothly varying representation of water properties as a function of position, rather than focusing on hydration sites where solvent is present at high density. It therefore accounts for full or partial displacement of water from sites that are highly occupied by water, as well as for partly occupied and water-depleted regions around the solute. GIST can also provide a well-defined estimate of the solvation free energy and therefore enables a rigorous end-states analysis of binding. For example, one may not only use a first GIST calculation to project the thermodynamic consequences of displacing water from the surface of a receptor by a ligand, but also account, in a second GIST calculation, for the thermodynamics of subsequent solvent reorganization around the bound complex. In the present study, a first GIST analysis of the molecular host cucurbit[7]uril is found to yield a rich picture of hydration structure and thermodynamics in and around this miniature receptor. One of the most striking results is the observation of a toroidal region of high water density at the center of the host's nonpolar cavity. Despite its high density, the water in this toroidal region is disfavored energetically and

  17. Quantum mechanics/molecular mechanics modeling of photoelectron spectra: the carbon 1s core-electron binding energies of ethanol-water solutions.

    Science.gov (United States)

    Löytynoja, T; Niskanen, J; Jänkälä, K; Vahtras, O; Rinkevicius, Z; Ågren, H

    2014-11-20

    Using ethanol-water solutions as illustration, we demonstrate the capability of the hybrid quantum mechanics/molecular mechanics (QM/MM) paradigm to simulate core photoelectron spectroscopy: the binding energies and the chemical shifts. An integrated approach with QM/MM binding energy calculations coupled to preceding molecular dynamics sampling is adopted to generate binding energies averaged over the solute-solvent configurations available at a particular temperature and pressure and thus allowing for a statistical assessment with confidence levels for the final binding energies. The results are analyzed in terms of the contributions in the molecular mechanics model-electrostatic, polarization, and van der Waals-with atom or bond granulation of the corresponding MM charge and polarizability force-fields. The role of extramolecular charge transfer screening of the core-hole and explicit hydrogen bonding is studied by extending the QM core to cover the first solvation shell. The results are compared to those obtained from pure electrostatic and polarizable continuum models. Particularly, the dependence of the carbon 1s binding energies with respect to the ethanol concentration is studied. Our results indicate that QM/MM can be used as an all-encompassing model to study photoelectron binding energies and chemical shifts in solvent environments.

  18. Dynamic energy-demand models. A comparison

    International Nuclear Information System (INIS)

    Yi, Feng

    2000-01-01

    This paper compares two second-generation dynamic energy demand models, a translog (TL) and a general Leontief (GL), in the study of price elasticities and factor substitutions of nine Swedish manufacturing industries: food, textiles, wood, paper, printing, chemicals, non-metallic minerals, base metals and machinery. Several model specifications are tested with likelihood ratio test. There is a disagreement on short-run adjustments; the TL model accepts putty-putty production technology of immediate adjustments, implying equal short- and long-run price elasticities of factors, while the GL model rejects immediate adjustments, giving out short-run elasticities quite different from the long-run. The two models also disagree in substitutability in many cases. 21 refs

  19. Difference rule-a new thermodynamic principle: prediction of standard thermodynamic data for inorganic solvates.

    Science.gov (United States)

    Jenkins, H Donald Brooke; Glasser, Leslie

    2004-12-08

    We present a quite general thermodynamic "difference" rule, derived from thermochemical first principles, quantifying the difference between the standard thermodynamic properties, P, of a solid n-solvate (or n-hydrate), n-S, containing n molecules of solvate, S (water or other) and the corresponding solid parent (unsolvated) salt: [P[n-solvate] - P[parent

  20. Analysis of pilgrim dark energy models

    Energy Technology Data Exchange (ETDEWEB)

    Sharif, M.; Jawad, Abdul [University of the Punjab, Department of Mathematics, Lahore (Pakistan)

    2013-04-15

    The proposal of pilgrim dark energy is based on the idea that phantom dark energy possesses enough resistive force to preclude black hole formation. We work on this proposal by choosing an interacting framework with cold dark matter and three cutoffs such as Hubble as well as event horizon and conformal age of the universe. We present a graphical analysis and focus our study on the pilgrim dark energy as well as interacting parameters. It is found that these parameters play an effective role on the equation of state parameter for exploring the phantom region of the universe. We also make the analysis of {omega}-{omega}' and point out freezing region in the {omega}-{omega}' plane. Finally, it turns out that the {Lambda}CDM is achieved in the statefinders plane for all models. (orig.)

  1. Water Evaporation and Conformational Changes from Partially Solvated Ubiquitin

    Directory of Open Access Journals (Sweden)

    Saravana Prakash Thirumuruganandham

    2010-01-01

    Full Text Available Using molecular dynamics simulation, we study the evaporation of water molecules off partially solvated ubiquitin. The evaporation and cooling rates are determined for a molecule at the initial temperature of 300 K. The cooling rate is found to be around 3 K/ns, and decreases with water temperature in the course of the evaporation. The conformation changes are monitored by studying a variety of intermediate partially solvated ubiquitin structures. We find that ubiquitin shrinks with decreasing hydration shell and exposes more of its hydrophilic surface area to the surrounding.

  2. Free energy functionals for polarization fluctuations: Pekar factor revisited.

    Science.gov (United States)

    Dinpajooh, Mohammadhasan; Newton, Marshall D; Matyushov, Dmitry V

    2017-02-14

    The separation of slow nuclear and fast electronic polarization in problems related to electron mobility in polarizable media was considered by Pekar 70 years ago. Within dielectric continuum models, this separation leads to the Pekar factor in the free energy of solvation by the nuclear degrees of freedom. The main qualitative prediction of Pekar's perspective is a significant, by about a factor of two, drop of the nuclear solvation free energy compared to the total (electronic plus nuclear) free energy of solvation. The Pekar factor enters the solvent reorganization energy of electron transfer reactions and is a significant mechanistic parameter accounting for the solvent effect on electron transfer. Here, we study the separation of the fast and slow polarization modes in polar molecular liquids (polarizable dipolar liquids and polarizable water force fields) without relying on the continuum approximation. We derive the nonlocal free energy functional and use atomistic numerical simulations to obtain nonlocal, reciprocal space electronic and nuclear susceptibilities. A consistent transition to the continuum limit is introduced by extrapolating the results of finite-size numerical simulation to zero wavevector. The continuum nuclear susceptibility extracted from the simulations is numerically close to the Pekar factor. However, we derive a new functionality involving the static and high-frequency dielectric constants. The main distinction of our approach from the traditional theories is found in the solvation free energy due to the nuclear polarization: the anticipated significant drop of its magnitude with increasing liquid polarizability does not occur. The reorganization energy of electron transfer is either nearly constant with increasing the solvent polarizability and the corresponding high-frequency dielectric constant (polarizable dipolar liquids) or actually noticeably increases (polarizable force fields of water).

  3. Free energy functionals for polarization fluctuations: Pekar factor revisited

    International Nuclear Information System (INIS)

    Dinpajooh, Mohammadhasan; Newton, Marshall D.; Matyushov, Dmitry V.

    2017-01-01

    The separation of slow nuclear and fast electronic polarization in problems related to electron mobility in polarizable media was considered by Pekar 70 years ago. This separation leads to the Pekar factor in the free energy of solvation by the nuclear degrees of freedom, within dielectric continuum models. The main qualitative prediction of Pekar’s perspective is a significant, by about a factor of two, drop of the nuclear solvation free energy compared to the total (electronic plus nuclear) free energy of solvation. The Pekar factor enters the solvent reorganization energy of electron transfer reactions and is a significant mechanistic parameter accounting for the solvent effect on electron transfer. We study the separation of the fast and slow polarization modes in polar molecular liquids (polarizable dipolar liquids and polarizable water force fields) without relying on the continuum approximation. We derive the nonlocal free energy functional and use atomistic numerical simulations to obtain nonlocal, reciprocal space electronic and nuclear susceptibilities. A consistent transition to the continuum limit is introduced by extrapolating the results of finite-size numerical simulation to zero wavevector. The continuum nuclear susceptibility extracted from the simulations is numerically close to the Pekar factor. But, we derive a new functionality involving the static and high-frequency dielectric constants. The main distinction of our approach from the traditional theories is found in the solvation free energy due to the nuclear polarization: the anticipated significant drop of its magnitude with increasing liquid polarizability does not occur. The reorganization energy of electron transfer is either nearly constant with increasing the solvent polarizability and the corresponding high-frequency dielectric constant (polarizable dipolar liquids) or actually noticeably increases (polarizable force fields of water).

  4. New models intensify the purchase of energy

    International Nuclear Information System (INIS)

    Vesimaeki, P.; Lampinen, J.

    2001-01-01

    Models, designed for planning and optimisation of the purchase of energy, combined with high-quality expertise have an impact on the costs of energy companies. Optimisation has a significant role in power plant investments and in planning the power distribution of wholesale electric power. After the liberation of the electricity markets, the planning of the electricity purchase and the optimisation have obtained totally new roles in estimating the cost effects of present and new customers. Electrowatt-Ekono has developed a windows-based COPSIM software for planning of electric power purchase. The software is in active use in Electrowatt-Ekono. The energy purchase is optimised on yearly basis or on a shorter period by one hour steps based on hourly variation of energy purchase, power plant characteristics, power consumption rates and the prices of the fuels, power and heat. COPSIM takes the effect of external temperature on the power generation of backpressure and gas turbine plants into account. The software optimises also the power distribution of wholesale power. By the software it is possible to model different types of power plants, purchase of power, power sales, different power plant shares, thermal power stations, purchase and sales of heat, heat storage and heat transfer between different heating networks

  5. Stochastic Modelling of Wireless Energy Transfer

    Science.gov (United States)

    Veilleux, Shaun; Almaghasilah, Ahmed; Abedi, Ali; Wilkerson, DeLisa

    2017-01-01

    This study investigates the efficiency of a new method of powering remote sensors by the means of wireless energy transfer. The increased use of sensors for data collection comes with the inherent cost of supplying power from sources such as power cables or batteries. Wireless energy transfer technology eliminates the need for power cables or periodic battery replacement. The time and cost of setting up or expanding a sensor network will be reduced while allowing sensors to be placed in areas where running power cables or battery replacement is not feasible. This paper models wireless channels for power and data separately. Smart scheduling for the data channel is proposed to avoid transmitting data on a noisy channel where the probability of data loss is high to improve power efficiency. Analytical models have been developed and verified using simulations.

  6. Quark model and high energy collisions

    International Nuclear Information System (INIS)

    Nyiri, J.; Kobrinsky, M.N.

    1982-06-01

    The aim of the present review is to show that the additive quark model describes well not only the static features of hadrons but also the interaction processes at high energies. Considerations of the hadron-hadron and hadron-nucleus interactions and of the hadron production in multiparticle production processes suggest serious arguments in favour of the nucleus-like hadron structure and show the possibility to apply the rules of quark statistics to the description of the secondary particle production. (author)

  7. Zero-point energy in bag models

    International Nuclear Information System (INIS)

    Milton, K.A.

    1979-01-01

    The zero-point (Casimir) energy of free vector (gluon) fields confined to a spherical cavity (bag) is computed. With a suitable renormalization the result for eight gluons is E = + 0.51/a. This result is substantially larger than that for a spherical shell (where both interior and exterior modes are present), and so affects Johnson's model of the QCD vacuum. It is also smaller than, and of opposite sign to, the value used in bag model phenomenology, so it will have important implications there. 1 figure

  8. Chameleon dark energy models with characteristic signatures

    International Nuclear Information System (INIS)

    Gannouji, Radouane; Moraes, Bruno; Polarski, David; Mota, David F.; Winther, Hans A.; Tsujikawa, Shinji

    2010-01-01

    In chameleon dark energy models, local gravity constraints tend to rule out parameters in which observable cosmological signatures can be found. We study viable chameleon potentials consistent with a number of recent observational and experimental bounds. A novel chameleon field potential, motivated by f(R) gravity, is constructed where observable cosmological signatures are present both at the background evolution and in the growth rate of the perturbations. We study the evolution of matter density perturbations on low redshifts for this potential and show that the growth index today γ 0 can have significant dispersion on scales relevant for large scale structures. The values of γ 0 can be even smaller than 0.2 with large variations of γ on very low redshifts for the model parameters constrained by local gravity tests. This gives a possibility to clearly distinguish these chameleon models from the Λ-cold-dark-matter (ΛCDM) model in future high-precision observations.

  9. Systems Engineering Model for ART Energy Conversion

    Energy Technology Data Exchange (ETDEWEB)

    Mendez Cruz, Carmen Margarita [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Rochau, Gary E. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Wilson, Mollye C. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2017-02-01

    The near-term objective of the EC team is to establish an operating, commercially scalable Recompression Closed Brayton Cycle (RCBC) to be constructed for the NE - STEP demonstration system (demo) with the lowest risk possible. A systems engineering approach is recommended to ensure adequate requirements gathering, documentation, and mode ling that supports technology development relevant to advanced reactors while supporting crosscut interests in potential applications. A holistic systems engineering model was designed for the ART Energy Conversion program by leveraging Concurrent Engineering, Balance Model, Simplified V Model, and Project Management principles. The resulting model supports the identification and validation of lifecycle Brayton systems requirements, and allows designers to detail system-specific components relevant to the current stage in the lifecycle, while maintaining a holistic view of all system elements.

  10. Model calibration for building energy efficiency simulation

    International Nuclear Information System (INIS)

    Mustafaraj, Giorgio; Marini, Dashamir; Costa, Andrea; Keane, Marcus

    2014-01-01

    Highlights: • Developing a 3D model relating to building architecture, occupancy and HVAC operation. • Two calibration stages developed, final model providing accurate results. • Using an onsite weather station for generating the weather data file in EnergyPlus. • Predicting thermal behaviour of underfloor heating, heat pump and natural ventilation. • Monthly energy saving opportunities related to heat pump of 20–27% was identified. - Abstract: This research work deals with an Environmental Research Institute (ERI) building where an underfloor heating system and natural ventilation are the main systems used to maintain comfort condition throughout 80% of the building areas. Firstly, this work involved developing a 3D model relating to building architecture, occupancy and HVAC operation. Secondly, the calibration methodology, which consists of two levels, was then applied in order to insure accuracy and reduce the likelihood of errors. To further improve the accuracy of calibration a historical weather data file related to year 2011, was created from the on-site local weather station of ERI building. After applying the second level of calibration process, the values of Mean bias Error (MBE) and Cumulative Variation of Root Mean Squared Error (CV(RMSE)) on hourly based analysis for heat pump electricity consumption varied within the following ranges: (MBE) hourly from −5.6% to 7.5% and CV(RMSE) hourly from 7.3% to 25.1%. Finally, the building was simulated with EnergyPlus to identify further possibilities of energy savings supplied by a water to water heat pump to underfloor heating system. It found that electricity consumption savings from the heat pump can vary between 20% and 27% on monthly bases

  11. Towards low carbon business park energy systems: Classification of techno-economic energy models

    International Nuclear Information System (INIS)

    Timmerman, Jonas; Vandevelde, Lieven; Van Eetvelde, Greet

    2014-01-01

    To mitigate climate destabilisation, human-induced greenhouse gas emissions urgently need to be curbed. A major share of these emissions originates from the industry and energy sectors. Hence, a low carbon shift in industrial and business park energy systems is called for. Low carbon business parks minimise energy-related carbon dioxide emissions by maximal exploitation of local renewable energy production, enhanced energy efficiency, and inter-firm heat exchange, combined in a collective energy system. The holistic approach of techno-economic energy models facilitates the design of such systems, while yielding an optimal trade-off between energetic, economic and environmental performances. However, no models custom-tailored for industrial park energy systems are detected in literature. In this paper, existing energy model classifications are scanned for adequate model characteristics and accordingly, a confined number of models are selected and described. Subsequently, a practical typology is proposed, existing of energy system evolution, optimisation, simulation, accounting and integration models, and key model features are compared. Finally, important features for a business park energy model are identified. - Highlights: • A holistic perspective on (low carbon) business park energy systems is introduced. • A new categorisation of techno-economic energy models is proposed. • Model characteristics are described per model category. • Essential model features for business park energy system modelling are identified. • A strategy towards a techno-economic energy model for business parks is proposed

  12. Energy Efficiency Model for Induction Furnace

    Science.gov (United States)

    Dey, Asit Kr

    2018-01-01

    In this paper, a system of a solar induction furnace unit was design to find out a new solution for the existing AC power consuming heating process through Supervisory control and data acquisition system. This unit can be connected directly to the DC system without any internal conversion inside the device. The performance of the new system solution is compared with the existing one in terms of power consumption and losses. This work also investigated energy save, system improvement, process control model in a foundry induction furnace heating framework corresponding to PV solar power supply. The results are analysed for long run in terms of saving energy and integrated process system. The data acquisition system base solar foundry plant is an extremely multifaceted system that can be run over an almost innumerable range of operating conditions, each characterized by specific energy consumption. Determining ideal operating conditions is a key challenge that requires the involvement of the latest automation technologies, each one contributing to allow not only the acquisition, processing, storage, retrieval and visualization of data, but also the implementation of automatic control strategies that can expand the achievement envelope in terms of melting process, safety and energy efficiency.

  13. Energy exchange in thermal energy atom-surface scattering: impulsive models

    International Nuclear Information System (INIS)

    Barker, J.A.; Auerbach, D.J.

    1979-01-01

    Energy exchange in thermal energy atom surface collisions is studied using impulsive ('hard cube' and 'hard sphere') models. Both models reproduce the observed nearly linear relation between outgoing and incoming energies. In addition, the hard-sphere model accounts for the widths of the outcoming energy distributions. (Auth.)

  14. Thermodynamics of coproportionation reactions of homogeneous samarium (3) and yttrium (3) nitrates solvates with neutral organic phosphorus compounds

    International Nuclear Information System (INIS)

    Pyartman, A.K.

    1995-01-01

    Reaction heats of homogeneous samarium (3) and yttrium (3) nitrate solvates coproportionation with neutral organophosphoric compounds (tri-n.-butylphosphate, diisooctylmethylphosphonate, diisoamylmethylphosphonate) at T=298.15 K in hexane have been measured by thermochemical method. It has been ascertained that enthalpies of coproportionation reactions practically do not depend on the nature, concentration of rare earth metal (3) nitrate solvates in hexane, nature of neutral organophosphoric compound and constitute 1.1±-.2 kJ/mol. The Gibbs free energy of coproportionation reactions is -5.43 kJ/mol, while entropy of the reactions in 14.5±0.7 J/mol·K. 8 refs., 1 tab

  15. Isotope effect in enthalpy of solvation of the lithium ion

    International Nuclear Information System (INIS)

    Krestov, G.A.; Egorov, G.I.; Korolev, V.P.

    1989-01-01

    At 298.15 K, the authors determined the standard enthalpies of solution for 6 LiCl and 7 LiCl in water, heavy water, dimethylsulfoxide (DMSO) and aqueous solutions of DMSO. The authors have established that solvation of 6 Li + is differentiated in water and DMSO to a greater degree than for 7 Li +

  16. The solvation of carbohydrates in dimethylsulfoxide and water

    International Nuclear Information System (INIS)

    Berger, S.; Diaz, M.D.; Horwat, Ch.

    1999-01-01

    The solvation of sucrose and other carbohydrates in DMSO and water is probed by intermolecular NOE measurements. The NOE effects are interpreted in terms of specific binding of the solvent to certain sites of the molecules. It is shown that DMSO attaches to specific sites of the sucrose molecule, whereas for water such a clear differentiation cannot be proven. (author)

  17. Microscopic picture of the aqueous solvation of glutamic acid

    NARCIS (Netherlands)

    Leenders, E.J.M.; Bolhuis, P.G.; Meijer, E.J.

    2008-01-01

    We present molecular dynamics simulations of glutamic acid and glutamate solvated in water, using both density functional theory (DFT) and the Gromos96 force field. We focus on the microscopic aspects of the solvation−particularly on the hydrogen bond structures and dynamics−and investigate the

  18. On the coupling between molecular diffusion and solvation shell exchange

    DEFF Research Database (Denmark)

    Møller, Klaus Braagaard; Rey, Rossend; Masia, Marco

    2005-01-01

    The connection between diffusion and solvent exchanges between first and second solvation shells is studied by means of molecular dynamics simulations and analytic calculations, with detailed illustrations for water exchange for the Li+ and Na+ ions, and for liquid argon. First, two methods...

  19. Polarizability and Aqueous Solvation of the Sulfate Dianion

    Czech Academy of Sciences Publication Activity Database

    Jungwirth, Pavel; Curtis, J. E.; Tobias, D. J.

    2003-01-01

    Roč. 367, - (2003), s. 704-710 ISSN 0009-2614 R&D Projects: GA MŠk LN00A032 Institutional research plan: CEZ:AV0Z4040901 Keywords : polarizability * aqueous solvation * dianion Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.438, year: 2003

  20. Energy Balance Models and Planetary Dynamics

    Science.gov (United States)

    Domagal-Goldman, Shawn

    2012-01-01

    We know that planetary dynamics can have a significant affect on the climate of planets. Planetary dynamics dominate the glacial-interglacial periods on Earth, leaving a significant imprint on the geological record. They have also been demonstrated to have a driving influence on the climates of other planets in our solar system. We should therefore expect th.ere to be similar relationships on extrasolar planets. Here we describe a simple energy balance model that can predict the growth and thickness of glaciers, and their feedbacks on climate. We will also describe model changes that we have made to include planetary dynamics effects. This is the model we will use at the start of our collaboration to handle the influence of dynamics on climate.

  1. Modelling UK energy demand to 2000

    International Nuclear Information System (INIS)

    Thomas, S.D.

    1980-01-01

    A recent long-term demand forecast for the UK was made by Cheshire and Surrey. (SPRU Occasional Paper Series No.5, Science Policy Research Unit, Univ. Of Sussex, 1978.) Although they adopted a sectoral approach their study leaves some questions unanswered. Do they succeed in their aim of making all their assumptions fully explicit. How sensitive are their estimates to changes in assumptions and policies. Are important problems and 'turning points' fully identified in the period up to and immediately beyond their time horizon of 2000. The author addresses these questions by using a computer model based on the study by Cheshire and Surrey. This article is a shortened version of the report, S.D. Thomas, 'Modelling UK Energy Demand to 2000', Operational Research, Univ. of Sussex, Brighton, UK, 1979, in which full details of the author's model are given. Copies are available from the author. (author)

  2. Modelling UK energy demand to 2000

    Energy Technology Data Exchange (ETDEWEB)

    Thomas, S D [Sussex Univ., Brighton (UK)

    1980-03-01

    A recent long-term demand forecast for the UK was made by Cheshire and Surrey. (SPRU Occasional Paper Series No.5, Science Policy Research Unit, Univ. Of Sussex, 1978.) Although they adopted a sectoral approach their study leaves some questions unanswered. Do they succeed in their aim of making all their assumptions fully explicit. How sensitive are their estimates to changes in assumptions and policies. Are important problems and 'turning points' fully identified in the period up to and immediately beyond their time horizon of 2000. The author addresses these questions by using a computer model based on the study by Cheshire and Surrey. This article is a shortened version of the report, S.D. Thomas, 'Modelling UK Energy Demand to 2000', Operational Research, Univ. of Sussex, Brighton, UK, 1979, in which full details of the author's model are given. Copies are available from the author.

  3. The solvation reaction field for a hydrogen atom in a dielectric continuum

    International Nuclear Information System (INIS)

    Chipman, D.M.

    1996-01-01

    A reaction field exists even for a nonpolar solute embedded in a spherical cavity within a surrounding homogeneous dielectric continuum. This arises from the tail of the electronic wave function that penetrates beyond the cavity boundary into the dielectric region. This effect, which is neglected or treated only in cursory fashion in most reaction field implementations, is examined in detail for the simple case of a ground state hydrogen atom, where very accurate solutions of the relevant equations can be obtained. Properties considered include the penetration of the electron outside the cavity, the electronic density at the nucleus, the electron binding energy, the electrostatic free energy of solvation, the polarizability, and the vertical 1s→2p excitation energy. Also, the effect of the common approximation of neglecting the volume polarization and treating only the surface polarization contribution to the reaction field is critically evaluated. copyright 1996 American Institute of Physics

  4. Modeling energy flexibility of low energy buildings utilizing thermal mass

    DEFF Research Database (Denmark)

    Foteinaki, Kyriaki; Heller, Alfred; Rode, Carsten

    2016-01-01

    In the future energy system a considerable increase in the penetration of renewable energy is expected, challenging the stability of the system, as both production and consumption will have fluctuating patterns. Hence, the concept of energy flexibility will be necessary in order for the consumption...... to match the production patterns, shifting demand from on-peak hours to off-peak hours. Buildings could act as flexibility suppliers to the energy system, through load shifting potential, provided that the large thermal mass of the building stock could be utilized for energy storage. In the present study...... the load shifting potential of an apartment of a low energy building in Copenhagen is assessed, utilizing the heat storage capacity of the thermal mass when the heating system is switched off for relieving the energy system. It is shown that when using a 4-hour preheating period before switching off...

  5. The multi-factor energy input–output model

    International Nuclear Information System (INIS)

    Guevara, Zeus; Domingos, Tiago

    2017-01-01

    Energy input–output analysis (EIO analysis) is a noteworthy tool for the analysis of the role of energy in the economy. However, it has relied on models that provide a limited description of energy flows in the economic system and do not allow an adequate analysis of energy efficiency. This paper introduces a novel energy input–output model, the multi-factor energy input–output model (MF-EIO model), which is obtained from a partitioning of a hybrid-unit input–output system of the economy. This model improves on current models by describing the energy flows according to the processes of energy conversion and the levels of energy use in the economy. It characterizes the vector of total energy output as a function of seven factors: two energy efficiency indicators; two characteristics of end-use energy consumption; and three economic features of the rest of the economy. Moreover, it is consistent with the standard model for EIO analysis, i.e., the hybrid-unit model. This paper also introduces an approximate version of the MF-EIO model, which is equivalent to the former under equal energy prices for industries and final consumers, but requires less data processing. The latter is composed by two linked models: a model of the energy sector in physical units, and a model of the rest of the economy in monetary units. In conclusion, the proposed modelling framework improves EIO analysis and extends EIO applications to the accounting for energy efficiency of the economy. - Highlights: • A novel energy input–output model is introduced. • It allows a more adequate analysis of energy flows than current models. • It describes energy flows according to processes of energy conversion and use. • It can be used for other environmental applications (material use and emissions). • An approximate version of the model is introduced, simpler and less data intensive.

  6. Model for optimum design of standalone hybrid renewable energy ...

    African Journals Online (AJOL)

    An optimization model for the design of a hybrid renewable energy microgrid ... and increasing the rated power of the wind energy conversion system (WECS) or solar ... a 70% reduction in gas emissions and an 80% reduction in energy costs.

  7. Polish model of electric energy market-bulk energy tariff

    International Nuclear Information System (INIS)

    Malysa, H.

    1994-01-01

    The key problem of electric energy supply industry reform is gradually launching a competitive wholesale generation market since 1994. In process of this transformation the important role plays bulk energy supply tariff in electricity transactions between Polish Power Grid Company and distribution and retail supply companies (distributors). Premises, factors and constrains having influence on shaping of the bulk energy supply tariff are presented. A brief outline of economic foundation for calculation of demand charges and energy rate is given. Particular attention has been paid to description of bulk energy supply tariff structure. The scope and manner of adjustment of this tariff to circumstances and constrains in the initial stage of the wholesale electric energy market have been described as well. (author). 8 refs

  8. Effective interactions between nanoparticles: Creating temperature-independent solvation environments for self-assembly

    Energy Technology Data Exchange (ETDEWEB)

    Yadav, Hari O. S., E-mail: cyz108802@chemistry.iitd.ac.in, E-mail: hariyadav.iitd@gmail.com; Shrivastav, Gourav; Agarwal, Manish; Chakravarty, Charusita [Department of Chemistry, Indian Institute of Technology-Delhi, New Delhi 110016 (India)

    2016-06-28

    The extent to which solvent-mediated effective interactions between nanoparticles can be predicted based on structure and associated thermodynamic estimators for bulk solvents and for solvation of single and pairs of nanoparticles is studied here. As a test of the approach, we analyse the strategy for creating temperature-independent solvent environments using a series of homologous chain fluids as solvents, as suggested by an experimental paper [M. I. Bodnarchuk et al., J. Am. Chem. Soc. 132, 11967 (2010)]. Our conclusions are based on molecular dynamics simulations of Au{sub 140}(SC{sub 10}H{sub 21}){sub 62} nanoparticles in n-alkane solvents, specifically hexane, octane, decane and dodecane, using the TraPPE-UA potential to model the alkanes and alkylthiols. The 140-atom gold core of the nanocrystal is held rigid in a truncated octahedral geometry and the gold-thiolate interaction is modeled using a Morse potential. The experimental observation was that the structural and rheological properties of n-alkane solvents are constant over a temperature range determined by equivalent solvent vapour pressures. We show that this is a consequence of the fact that long chain alkane liquids behave to a good approximation as simple liquids formed by packing of monomeric methyl/methylene units. Over the corresponding temperature range (233–361 K), the solvation environment is approximately constant at the single and pair nanoparticle levels under good solvent conditions. However, quantitative variations of the order of 10%–20% do exist in various quantities, such as molar volume of solute at infinite dilution, entropy of solvation, and onset distance for soft repulsions. In the opposite limit of a poor solvent, represented by vacuum in this study, the effective interactions between nanoparticles are no longer temperature-independent with attractive interactions increasing by up to 50% on decreasing the temperature from 361 K to 290 K, accompanied by an increase in

  9. The role of nuclear energy for Korean long-term energy supply strategy : application of energy demand-supply model

    International Nuclear Information System (INIS)

    Chae, Kyu Nam

    1995-02-01

    An energy demand and supply analysis is carried out to establish the future nuclear energy system of Korea in the situation of environmental restriction and resource depletion. Based on the useful energy intensity concept, a long-term energy demand forecasting model FIN2USE is developed to integrate with a supply model. The energy supply optimization model MESSAGE is improved to evaluate the role of nuclear energy system in Korean long-term energy supply strategy. Long-term demand for useful energy used as an exogeneous input of the energy supply model is derived from the trend of useful energy intensity by sectors and energy carriers. Supply-side optimization is performed for the overall energy system linked with the reactor and nuclear fuel cycle strategy. The limitation of fossil fuel resources and the CO 2 emission constraints are reflected as determinants of the future energy system. As a result of optimization of energy system using linear programming with the objective of total discounted system cost, the optimal energy system is obtained with detailed results on the nuclear sector for various scenarios. It is shown that the relative importance of nuclear energy would increase especially in the cases of CO 2 emission constraint. It is concluded that nuclear reactor strategy and fuel cycle strategy should be incorporated with national energy strategy and be changed according to environmental restriction and energy demand scenarios. It is shown that this modelling approach is suitable for a decision support system of nuclear energy policy

  10. Ionic association and solvation of the ionic liquid 1-hexyl-3-methylimidazolium chloride in molecular solvents revealed by vapor pressure osmometry, conductometry, volumetry, and acoustic measurements.

    Science.gov (United States)

    Sadeghi, Rahmat; Ebrahimi, Nosaibah

    2011-11-17

    A systematic study of osmotic coefficient, conductivity, volumetric and acoustic properties of solutions of ionic liquid 1-hexyl-3-methylimidazolium chloride ([C(6)mim][Cl]) in various molecular solvents has been made at different temperatures in order to study of ionic association and solvation behavior of [C(6)mim][Cl] in different solutions. Precise measurements on electrical conductances of solutions of [C(6)mim][Cl] in water, methanol, ethanol, 1-propanol, 2-propanol, 1-butanol, and acetonitrile at 293.15, 298.15, and 303.15 K are reported and analyzed with Barthel's low-concentration chemical model (lcCM) to obtain the limiting molar conductivities and association constants of this ionic liquid in the investigated solvents. Strong ion pairing was found for the ionic liquid in 2-propanol, 1-butanol, and 1-propanol, whereas ion association in acetonitrile, methanol and ethanol is rather weak and in water the ionic liquid is fully dissociated. In the second part of this work, the apparent molar volumes and isentropic compressibilities of [C(6)mim][Cl] in water, methanol, ethanol, acetonitrile, 1-propanol, 2-propanol, and 1-butanol are obtained at the 288.15-313.15 K temperature range at 5 K intervals at atmospheric pressure from the precise measurements of density and sound velocity. The infinite dilution apparent molar volume and isentropic compressibility values of the free ions and ion pairs of [C(6)mim][Cl] in the investigated solvents as well as the excess molar volume of the investigated solutions are determined and their variations with temperature and type of solvents are also studied. Finally, the experimental measurements of osmotic coefficient at 318.15 K for binary solutions of [C(6)mim][Cl] in water, methanol, ethanol, 2-propanol, and acetonitrile are taken using the vapor pressure osmometry (VPO) method and from which the values of the solvent activity, vapor pressure, activity coefficients, and Gibbs free energies are calculated. The results are

  11. Entanglement in holographic dark energy models

    International Nuclear Information System (INIS)

    Horvat, R.

    2010-01-01

    We study a process of equilibration of holographic dark energy (HDE) with the cosmic horizon around the dark-energy dominated epoch. This process is characterized by a huge amount of information conveyed across the horizon, filling thereby a large gap in entropy between the system on the brink of experiencing a sudden collapse to a black hole and the black hole itself. At the same time, even in the absence of interaction between dark matter and dark energy, such a process marks a strong jump in the entanglement entropy, measuring the quantum-mechanical correlations between the horizon and its interior. Although the effective quantum field theory (QFT) with a peculiar relationship between the UV and IR cutoffs, a framework underlying all HDE models, may formally account for such a huge shift in the number of distinct quantum states, we show that the scope of such a framework becomes tremendously restricted, devoid virtually any application in other cosmological epochs or particle-physics phenomena. The problem of negative entropies for the non-phantom stuff is also discussed.

  12. Entanglement in holographic dark energy models

    Energy Technology Data Exchange (ETDEWEB)

    Horvat, R., E-mail: horvat@lei3.irb.h [Rudjer Boskovic Institute, P.O. Box 180, 10002 Zagreb (Croatia)

    2010-10-18

    We study a process of equilibration of holographic dark energy (HDE) with the cosmic horizon around the dark-energy dominated epoch. This process is characterized by a huge amount of information conveyed across the horizon, filling thereby a large gap in entropy between the system on the brink of experiencing a sudden collapse to a black hole and the black hole itself. At the same time, even in the absence of interaction between dark matter and dark energy, such a process marks a strong jump in the entanglement entropy, measuring the quantum-mechanical correlations between the horizon and its interior. Although the effective quantum field theory (QFT) with a peculiar relationship between the UV and IR cutoffs, a framework underlying all HDE models, may formally account for such a huge shift in the number of distinct quantum states, we show that the scope of such a framework becomes tremendously restricted, devoid virtually any application in other cosmological epochs or particle-physics phenomena. The problem of negative entropies for the non-phantom stuff is also discussed.

  13. Modeling of greenhouse with PCM energy storage

    International Nuclear Information System (INIS)

    Najjar, Atyah; Hasan, Afif

    2008-01-01

    Greenhouses provide a controlled environment that is suitable for plants growth and cultivation. In this paper the maximum temperature change inside the greenhouse is to be reduced by the use of energy storage in a phase change material PCM. A mathematical model is developed for the storage material and for the greenhouse. The coupled models are solved using numerical methods and Java code program. The effect of different parameters on the inside greenhouse temperature is investigated. The temperature swing between maximum and minimum values during 24 h can be reduced by 3-5 deg. C using the PCM storage. This can be improved further by enhancing the heat transfer between the PCM storage and the air inside the greenhouse

  14. Modeling of greenhouse with PCM energy storage

    Energy Technology Data Exchange (ETDEWEB)

    Najjar, Atyah [Computation Science, Birzeit University, Birzeit (PS); Hasan, Afif [Mechanical Engineering Department, Birzeit University, Birzeit (PS)

    2008-11-15

    Greenhouses provide a controlled environment that is suitable for plants growth and cultivation. In this paper the maximum temperature change inside the greenhouse is to be reduced by the use of energy storage in a phase change material PCM. A mathematical model is developed for the storage material and for the greenhouse. The coupled models are solved using numerical methods and Java code program. The effect of different parameters on the inside greenhouse temperature is investigated. The temperature swing between maximum and minimum values during 24 h can be reduced by 3-5 C using the PCM storage. This can be improved further by enhancing the heat transfer between the PCM storage and the air inside the greenhouse. (author)

  15. Solvating additives drive solution-mediated electrochemistry and enhance toroid growth in non-aqueous Li-O2 batteries

    Science.gov (United States)

    Aetukuri, Nagaphani B.; McCloskey, Bryan D.; García, Jeannette M.; Krupp, Leslie E.; Viswanathan, Venkatasubramanian; Luntz, Alan C.

    2015-01-01

    Given their high theoretical specific energy, lithium-oxygen batteries have received enormous attention as possible alternatives to current state-of-the-art rechargeable Li-ion batteries. However, the maximum discharge capacity in non-aqueous lithium-oxygen batteries is limited to a small fraction of its theoretical value due to the build-up of insulating lithium peroxide (Li2O2), the battery’s primary discharge product. The discharge capacity can be increased if Li2O2 forms as large toroidal particles rather than as a thin conformal layer. Here, we show that trace amounts of electrolyte additives, such as H2O, enhance the formation of Li2O2 toroids and result in significant improvements in capacity. Our experimental observations and a growth model show that the solvating properties of the additives prompt a solution-based mechanism that is responsible for the growth of Li2O2 toroids. We present a general formalism describing an additive’s tendency to trigger the solution process, providing a rational design route for electrolytes that afford larger lithium-oxygen battery capacities.

  16. High quality NMR structures: a new force field with implicit water and membrane solvation for Xplor-NIH

    Energy Technology Data Exchange (ETDEWEB)

    Tian, Ye [Sanford-Burnham-Prebys Medical Discovery Institute (United States); Schwieters, Charles D. [National Institutes of Health, Center for Information Technology (United States); Opella, Stanley J. [University of California San Diego, Department of Chemistry and Biochemistry (United States); Marassi, Francesca M., E-mail: fmarassi@sbmri.org [Sanford-Burnham-Prebys Medical Discovery Institute (United States)

    2017-01-15

    Structure determination of proteins by NMR is unique in its ability to measure restraints, very accurately, in environments and under conditions that closely mimic those encountered in vivo. For example, advances in solid-state NMR methods enable structure determination of membrane proteins in detergent-free lipid bilayers, and of large soluble proteins prepared by sedimentation, while parallel advances in solution NMR methods and optimization of detergent-free lipid nanodiscs are rapidly pushing the envelope of the size limit for both soluble and membrane proteins. These experimental advantages, however, are partially squandered during structure calculation, because the commonly used force fields are purely repulsive and neglect solvation, Van der Waals forces and electrostatic energy. Here we describe a new force field, and updated energy functions, for protein structure calculations with EEFx implicit solvation, electrostatics, and Van der Waals Lennard-Jones forces, in the widely used program Xplor-NIH. The new force field is based primarily on CHARMM22, facilitating calculations with a wider range of biomolecules. The new EEFx energy function has been rewritten to enable OpenMP parallelism, and optimized to enhance computation efficiency. It implements solvation, electrostatics, and Van der Waals energy terms together, thus ensuring more consistent and efficient computation of the complete nonbonded energy lists. Updates in the related python module allow detailed analysis of the interaction energies and associated parameters. The new force field and energy function work with both soluble proteins and membrane proteins, including those with cofactors or engineered tags, and are very effective in situations where there are sparse experimental restraints. Results obtained for NMR-restrained calculations with a set of five soluble proteins and five membrane proteins show that structures calculated with EEFx have significant improvements in accuracy, precision

  17. Data mining, mining data : energy consumption modelling

    Energy Technology Data Exchange (ETDEWEB)

    Dessureault, S. [Arizona Univ., Tucson, AZ (United States)

    2007-09-15

    Most modern mining operations are accumulating large amounts of data on production and business processes. Data, however, provides value only if it can be translated into information that appropriate users can utilize. This paper emphasized that a new technological focus should emerge, notably how to concentrate data into information; analyze information sufficiently to become knowledge; and, act on that knowledge. Researchers at the Mining Information Systems and Operations Management (MISOM) laboratory at the University of Arizona have created a method to transform data into action. The data-to-action approach was exercised in the development of an energy consumption model (ECM), in partnership with a major US-based copper mining company, 2 software companies, and the MISOM laboratory. The approach begins by integrating several key data sources using data warehousing techniques, and increasing the existing level of integration and data cleaning. An online analytical processing (OLAP) cube was also created to investigate the data and identify a subset of several million records. Data mining algorithms were applied using the information that was isolated by the OLAP cube. The data mining results showed that traditional cost drivers of energy consumption are poor predictors. A comparison was made between traditional methods of predicting energy consumption and the prediction formed using data mining. Traditionally, in the mines for which data were available, monthly averages of tons and distance are used to predict diesel fuel consumption. However, this article showed that new information technology can be used to incorporate many more variables into the budgeting process, resulting in more accurate predictions. The ECM helped mine planners improve the prediction of energy use through more data integration, measure development, and workflow analysis. 5 refs., 11 figs.

  18. Model projections for household energy use in India

    NARCIS (Netherlands)

    van Ruijven, B.J.; van Vuuren, D.P.; de Vries, B.J.M.; Isaac, M.; van der Sluijs, J.P.; Lucas, P.L.; Balachandra, P.

    2011-01-01

    Energy use in developing countries is heterogeneous across households. Present day global energy models are mostly too aggregate to account for this heterogeneity. Here, a bottom-up model for residential energy use that starts from key dynamic concepts on energy use in developing countries is

  19. Black Hole Universe Model and Dark Energy

    Science.gov (United States)

    Zhang, Tianxi

    2011-01-01

    Considering black hole as spacetime and slightly modifying the big bang theory, the author has recently developed a new cosmological model called black hole universe, which is consistent with Mach principle and Einsteinian general relativity and self consistently explains various observations of the universe without difficulties. According to this model, the universe originated from a hot star-like black hole and gradually grew through a supermassive black hole to the present universe by accreting ambient material and merging with other black holes. The entire space is infinitely and hierarchically layered and evolves iteratively. The innermost three layers are the universe that we lives, the outside space called mother universe, and the inside star-like and supermassive black holes called child universes. The outermost layer has an infinite radius and zero limits for both the mass density and absolute temperature. All layers or universes are governed by the same physics, the Einstein general relativity with the Robertson-Walker metric of spacetime, and tend to expand outward physically. When one universe expands out, a new similar universe grows up from its inside black holes. The origin, structure, evolution, expansion, and cosmic microwave background radiation of black hole universe have been presented in the recent sequence of American Astronomical Society (AAS) meetings and published in peer-review journals. This study will show how this new model explains the acceleration of the universe and why dark energy is not required. We will also compare the black hole universe model with the big bang cosmology.

  20. Thermonuclear model for high energy transients

    International Nuclear Information System (INIS)

    Woosley, S.E.

    1982-01-01

    The thermonuclear model for x- and γ-ray bursts is discussed. Different regimes of nuclear burning are reviewed, each appropriate to a given range of (steady state) accretion rate. Accretion rates in the range 10 -14 to 10 -8 Msub solar y -1 all appear capable of producing x-ray transients of various durations and intervals. Modifications introduced by radiatively driven mass loss, the thermal inertia of the envelope, different burning mechanisms, and two-dimensional considerations are discussed as are difficulties encountered when the thermonuclear model is confronted with observations of rapidly recurrent bursts (less than or equal to 10 min), and super-Eddington luminosities and temperatures. Results from a numerical simulation of a combined hydrogen-helium runaway initiated at pycnonuclear density are presented for the first time. The thermonuclear model for γ-ray bursts is also reviewed and updated, particularly with regard to the breakdown of the steady state hypothesis employed in previous work. Solely on the basis of nuclear instability, γ-ray bursts of various types appear possible for a very broad variety of accretion rates (approx. 10 -17 to approx. 10 -11 Msub solar y -1 ) although other considerations may restrict this range. The thermonuclear model appears capable of yielding a great diversity of high energy transient phenomena for various accretion rates, magnetic field configurations, and neutron star envelope histories

  1. Effects of solvation shells and cluster size on the reaction of aluminum clusters with water

    Directory of Open Access Journals (Sweden)

    Weiwei Mou

    2011-12-01

    Full Text Available Reaction of aluminum clusters, Aln (n = 16, 17 and 18, with liquid water is investigated using quantum molecular dynamics simulations, which show rapid production of hydrogen molecules assisted by proton transfer along a chain of hydrogen bonds (H-bonds between water molecules, i.e. Grotthuss mechanism. The simulation results provide answers to two unsolved questions: (1 What is the role of a solvation shell formed by non-reacting H-bonds surrounding the H-bond chain; and (2 whether the high size-selectivity observed in gas-phase Aln-water reaction persists in liquid phase? First, the solvation shell is found to play a crucial role in facilitating proton transfer and hence H2 production. Namely, it greatly modifies the energy barrier, generally to much lower values (< 0.1 eV. Second, we find that H2 production by Aln in liquid water does not depend strongly on the cluster size, in contrast to the existence of magic numbers in gas-phase reaction. This paper elucidates atomistic mechanisms underlying these observations.

  2. Phospholipid bilayer affinities and solvation characteristics by electrokinetic chromatography with a nanodisc pseudostationary phase.

    Science.gov (United States)

    Penny, William M; Steele, Harmen B; Ross, J B Alexander; Palmer, Christopher P

    2017-03-01

    Phospholipid bilayer nanodiscs composed of 1,2-dimyristoyl-sn-glycero-3-phosphocholine and synthetic maleic acid-styrene copolymer belts have been introduced as a pseudostationary phase (PSP) in electrokinetic chromatography and demonstrated good performance. The nanodiscs provide a suitable migration range and high theoretical plate counts. Using this nanodisc pseudostationary phase, the affinity of the bilayer structure for probe solutes was determined and characterized. Good correlation is observed between retention factors and octanol water partition coefficients for particular categories of solutes, but the general correlation is weak primarily because the nanodiscs show stronger affinity than octanol for hydrogen bond donors. This suggests that a more appropriate application of this technology is to measure and characterize interactions between solutes and lipid bilayers directly. Linear solvation energy relationship analysis of the nanodisc-solute interactions in this study demonstrates that the nanodiscs provide a solvation environment with low cohesivity and weak hydrogen bond donating ability, and provide relatively strong hydrogen bond acceptor strength. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. Intensity of f-f bands of neodymium chloride alcohol solvates

    International Nuclear Information System (INIS)

    Bukietynska, K.; Jezowski-Trzebiatowska, B.; Keller, B.

    1981-01-01

    Recent results revealed that in alcohol solutions of lanthanide chlorides, at least in the case of Eu 3+ and Yb 3+ ions, there exist mixed solvates, i.e. both chloride ions and solvent molecules are present in the Ln 3+ ion first coordination sphere. This conclusion was drawn from an analysis of the charge transfer transitions in the spectra of Eu 3+ and Yb 3+ chlorides in alcohols (methyl, ethyl, n-propyl), where two separate C.T.bands were observed and identified as C.T. transitions from the alcohol molecule and chloride ion to the Ln 3+ ion. In our previous paper we have reported that the energy of the first f-d transition in the Pr 3+ chloride alcohol solvates varied for different alcohols. These data also confirmed our suggestion that alcohol molecules are present in the first coordination sphere of the lanthanide ion. In the work reported here, we have tried to apply the intensity analysis method to the solution spectra of neodymium chloride dissolved in simple aliphatic alcohols like methanol, ethanol and n-propanol. Experimental details are given. Results are presented and discussed. (author)

  4. Local and regional energy companies offering energy services: Key activities and implications for the business model

    International Nuclear Information System (INIS)

    Kindström, Daniel; Ottosson, Mikael

    2016-01-01

    Highlights: • Many companies providing energy services are experiencing difficulties. • This research identifies key activities for the provision of energy services. • Findings are aggregated to the business-model level providing managerial insights. • This research identifies two different business model innovation paths. • Energy companies may need to renew parts of, or the entire, business model. - Abstract: Energy services play a key role in increasing energy efficiency in the industry. The key actors in these services are the local and regional energy companies that are increasingly implementing energy services as part of their market offering and developing service portfolios. Although expectations for energy services have been high, progress has so far been limited, and many companies offering energy services, including energy companies, are experiencing difficulties in implementing energy services and providing them to the market. Overall, this research examines what is needed for local and regional energy companies to successfully implement energy services (and consequently provide them to the market). In doing this, a two-stage process is used: first, we identify key activities for the successful implementation of energy services, and second, we aggregate the findings to the business model level. This research demonstrates that to succeed in implementing energy services, an energy company may need to renew parts or all of its existing product-based business model, formulate a new business model, or develop coexisting multiple business models. By discussing two distinct business model innovation processes, this research demonstrates that there can be different paths to success.

  5. International Energy Agency Ocean Energy Systems Task 10 Wave Energy Converter Modeling Verification and Validation: Preprint

    Energy Technology Data Exchange (ETDEWEB)

    Wendt, Fabian F [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Yu, Yi-Hsiang [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Nielsen, Kim [Ramboll, Copenhagen (Denmark); Ruehl, Kelley [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Bunnik, Tim [MARIN (Netherlands); Touzon, Imanol [Tecnalia (Spain); Nam, Bo Woo [KRISO (Korea, Rep. of); Kim, Jeong Seok [KRISO (Korea, Rep. of); Janson, Carl Erik [Chalmers University (Sweden); Jakobsen, Ken-Robert [EDRMedeso (Norway); Crowley, Sarah [WavEC (Portugal); Vega, Luis [Hawaii Natural Energy Institute (United States); Rajagopalan, Krishnakimar [Hawaii Natural Energy Institute (United States); Mathai, Thomas [Glosten (United States); Greaves, Deborah [Plymouth University (United Kingdom); Ransley, Edward [Plymouth University (United Kingdom); Lamont-Kane, Paul [Queen' s University Belfast (United Kingdom); Sheng, Wanan [University College Cork (Ireland); Costello, Ronan [Wave Venture (United Kingdom); Kennedy, Ben [Wave Venture (United Kingdom); Thomas, Sarah [Floating Power Plant (Denmark); Heras, Pilar [Floating Power Plant (Denmark); Bingham, Harry [Technical University of Denmark (Denmark); Kurniawan, Adi [Aalborg University (Denmark); Kramer, Morten Mejlhede [Aalborg University (Denmark); Ogden, David [INNOSEA (France); Girardin, Samuel [INNOSEA (France); Babarit, Aurelien [EC Nantes (France); Wuillaume, Pierre-Yves [EC Nantes (France); Steinke, Dean [Dynamic Systems Analysis (Canada); Roy, Andre [Dynamic Systems Analysis (Canada); Beatty, Scott [Cascadia Coast Research (Canada); Schofield, Paul [ANSYS (United States); Kim, Kyong-Hwan [KRISO (Korea, Rep. of); Jansson, Johan [KTH Royal Inst. of Technology, Stockholm (Sweden); BCAM (Spain); Hoffman, Johan [KTH Royal Inst. of Technology, Stockholm (Sweden)

    2017-10-16

    This is the first joint reference paper for the Ocean Energy Systems (OES) Task 10 Wave Energy Converter modeling verification and validation group. The group is established under the OES Energy Technology Network program under the International Energy Agency. OES was founded in 2001 and Task 10 was proposed by Bob Thresher (National Renewable Energy Laboratory) in 2015 and approved by the OES Executive Committee EXCO in 2016. The kickoff workshop took place in September 2016, wherein the initial baseline task was defined. Experience from similar offshore wind validation/verification projects (OC3-OC5 conducted within the International Energy Agency Wind Task 30) [1], [2] showed that a simple test case would help the initial cooperation to present results in a comparable way. A heaving sphere was chosen as the first test case. The team of project participants simulated different numerical experiments, such as heave decay tests and regular and irregular wave cases. The simulation results are presented and discussed in this paper.

  6. Demonstrating sustainable energy: A review-based model of sustainable energy demonstration projects

    NARCIS (Netherlands)

    Bossink, Bart

    2017-01-01

    This article develops a model of sustainable energy demonstration projects, based on a review of 229 scientific publications on demonstrations in renewable and sustainable energy. The model addresses the basic organizational characteristics (aim, cooperative form, and physical location) and learning

  7. Hybrid Hydro Renewable Energy Storage Model

    Science.gov (United States)

    Dey, Asit Kr

    2018-01-01

    This paper aims at presenting wind & tidal turbine pumped-storage solutions for improving the energy efficiency and economic sustainability of renewable energy systems. Indicated a viable option to solve problems of energy production, as well as in the integration of intermittent renewable energies, providing system flexibility due to energy load’s fluctuation, as long as the storage of energy from intermittent sources. Sea water storage energy is one of the best and most efficient options in terms of renewable resources as an integrated solution allowing the improvement of the energy system elasticity and the global system efficiency.

  8. Band resolution of optical spectra of solvated electrons in water, alcohols, and tetrahydrofuran

    International Nuclear Information System (INIS)

    Jou, F.-Y.; Freeman, G.R.

    1979-01-01

    The optical absorption spectra of solvated electrons in water, alcohols, and tetrahydrofuran are empirically resolved into two Gaussian bands and a continuum tail. The first Gaussian band covers most of the low energy side of the spectrum. The second Gaussian band lies at an energy slightly above that of the absorption maximum of the total spectrum. With the exception of tert-butyl alcohol, in water and alcohols the following were observed: (a) the first Gaussian bands have the same half-width, but the oscillator strength in water is about double that in an alcohol; (b) the second Gaussian bands have similar half-widths and oscillator strengths; (c) the continuum tails have similar half-widths, yet that in water possesses only about one third as much oscillator strength as the one in alcohol. In tert-butyl alcohol and tetrahydrofuran the first Gaussian band and the continuum tail each carry nearly half of the total oscillator strength. (author)

  9. Solubility and solvation of alkali metal perchlorates, tetramethyl and tetraethylammonium in aqua-ketone solvents

    International Nuclear Information System (INIS)

    Kireev, A.A.; Pak, T.G.; Bezuglyj, V.D.

    1998-01-01

    The KClO 4 , RbClO 4 , CsClO 4 , (CH 3 ) 4 NClO 4 , (C 2 H 5 ) 4 NClO 4 solubility in water and water-acetone, water-methylethylketone mixtures is determined through the method of isothermal saturation at 298.15 K. Dissociation constants of alkali metals perchlorates in acetone and its 90% mixtures (by volume) are determined conductometrically. Solubility products and standard energies of the Gibbs transfer of the studied electrolytes from water into water-acetone and water-methylethylketone solvents. It is established that the Gibbs standard energies of Na + , K + , Rb + and Cs + cations transfer from water to water-ketone solvents are close to each other. It is shown that the effect of acetone and methylethylketone on solvation of the studied electrolytes is practically similar

  10. One-dimensional energy flow model for poroelastic material

    International Nuclear Information System (INIS)

    Kim, Jung Soo; Kang, Yeon June

    2009-01-01

    This paper presents a one-dimensional energy flow model to investigate the energy behavior for poroelastic media coupled with acoustical media. The proposed energy flow model is expressed by an independent energy governing equation that is classified into each wave component propagating in poroelastic media. The energy governing equation is derived using the General Energetic Method (GEM). To facilitate a comparison with the classical solution based on the conventional displacement-base formulation, approximate solutions of energy density and intensity are obtained. Furthermore, the limitations and usability of the proposed energy flow model for poroelastic media are described.

  11. A decision model for energy resource selection in China

    International Nuclear Information System (INIS)

    Wang Bing; Kocaoglu, Dundar F.; Daim, Tugrul U.; Yang Jiting

    2010-01-01

    This paper evaluates coal, petroleum, natural gas, nuclear energy and renewable energy resources as energy alternatives for China through use of a hierarchical decision model. The results indicate that although coal is still the major preferred energy alternative, it is followed closely by renewable energy. The sensitivity analysis indicates that the most critical criterion for energy selection is the current energy infrastructure. A hierarchical decision model is used, and expert judgments are quantified, to evaluate the alternatives. Criteria used for the evaluations are availability, current energy infrastructure, price, safety, environmental impacts and social impacts.

  12. Differential solvation of intrinsically disordered linkers drives the formation of spatially organized droplets in ternary systems of linear multivalent proteins

    Science.gov (United States)

    Harmon, Tyler S.; Holehouse, Alex S.; Pappu, Rohit V.

    2018-04-01

    Intracellular biomolecular condensates are membraneless organelles that encompass large numbers of multivalent protein and nucleic acid molecules. The bodies assemble via a combination of liquid–liquid phase separation and gelation. A majority of condensates included multiple components and show multilayered organization as opposed to being well-mixed unitary liquids. Here, we put forward a simple thermodynamic framework to describe the emergence of spatially organized droplets in multicomponent systems comprising of linear multivalent polymers also known as associative polymers. These polymers, which mimic proteins and/or RNA have the architecture of domains or motifs known as stickers that are interspersed by flexible spacers known as linkers. Using a minimalist numerical model for a four-component system, we have identified features of linear multivalent molecules that are necessary and sufficient for generating spatially organized droplets. We show that differences in sequence-specific effective solvation volumes of disordered linkers between interaction domains enable the formation of spatially organized droplets. Molecules with linkers that are preferentially solvated are driven to the interface with the bulk solvent, whereas molecules that have linkers with negligible effective solvation volumes form cores in the core–shell architectures that emerge in the minimalist four-component systems. Our modeling has relevance for understanding the physical determinants of spatially organized membraneless organelles.

  13. Solubility and preferential solvation of some n-alkyl-parabens in methanol + water mixtures at 298.15 K

    International Nuclear Information System (INIS)

    Cárdenas, Zaira J.; Jiménez, Daniel M.; Delgado, Daniel R.; Almanza, Ovidio A.; Jouyban, Abolghasem; Martínez, Fleming; Acree, William E.

    2017-01-01

    Highlights: • Parabens equilibrium solubility was determined in methanol + water binary mixtures at 298.15 K. • Solubility values were correlated with the Jouyban-Acree model. • Preferential solvation parameters were derived by using the IKBI method. • δx 1,3 values are negative in water-rich mixtures but positive in the other mixtures. - Abstract: Methyl, ethyl and propyl parabens equilibrium solubility was determined in (methanol + water) binary mixtures at 298.15 K. The mole fraction solubility of these compounds increased in 503 (from 2.40 × 10 −4 to 0.121), 1377 (from 9.86 × 10 −5 to 0.136) and 4597 (from 3.73 × 10 −5 to 0.171) times when passing from neat water to neat methanol, for methyl, ethyl and propyl parabens, respectively. All these solubility values were correlated with the Jouyban-Acree model. Preferential solvation parameters by methanol (δx 1,3 ) of these parabens were derived from their thermodynamic solution properties using the inverse Kirkwood-Buff integrals (IKBI) method. For all compounds δx 1,3 values are negative in water-rich mixtures but positive in mixtures with methanol mole fraction greater than 0.32. It is conjecturable that in the former case the hydrophobic hydration around non-polar groups of parabens plays a relevant role in the solvation. Besides, the preferential solvation of these solutes by methanol in mixtures of similar co-solvent compositions and in methanol-rich mixtures could be explained in terms of the higher basic behaviour of methanol.

  14. COMPUTER MODELLING OF ENERGY SAVING EFFECTS

    Directory of Open Access Journals (Sweden)

    Marian JANCZAREK

    2016-09-01

    Full Text Available The paper presents the analysis of the dynamics of the heat transfer through the outer wall of the thermal technical spaces, taking into account the impact of the sinusoidal nature of the changes in atmospheric temperature. These temporal variations of the input on the outer surface of the chamber divider result at the output of the sinusoidal change on the inner wall of the room, but suitably suppressed and shifted in phase. Properly selected phase shift is clearly important for saving energy used for the operation associated with the maintenance of a specific regime of heat inside the thermal technical chamber support. Laboratory tests of the model and the actual object allowed for optimal design of the chamber due to the structure of the partition as well as due to the orientation of the geographical location of the chamber.

  15. The reactivity of allyl and propargyl alcohols with solvated electrons: temperature and solvent effects

    International Nuclear Information System (INIS)

    Afanassiev, A.M.; Okazaki, K.; Freeman, G.R.

    1979-01-01

    The rate constants K 1 for the reaction of solvated electrons with allyl alcohol in a number of hydroxylic solvents differ by up to two orders of magnitude and decrease in the order tert-butyl alcohol > 2-propanol > l-propanol approximately ethanol > methanol approximately ethylene glycol > water. In methanol and ethylene glycol the rate constants (7 x 10 7 M -1 s -1 at 298 K) and activation energies (16 kJ/mol) are equal, in spite of a 32-fold difference in solvent viscosity (0.54 and 17.3 cP, respectively) and 3-fold difference in its activation energy (11 and 32 kJ/mol, respectively). The reaction in tert-butyl alcohol is nearly diffusion controlled and has a high activation energy that is characteristic of transport in that liquid (E 1 = 31 kJ/mol, E sub(eta) = 39 kJ/mol). The activation energies in the other alcohols are all 16 kJ/mol, and it is 14 kJ/mol in water. They do not correlate with transport properties. The solvent effect is connected primarily with the entropy of activation. The rate constants correlate with the solvated electron trap depth. When the electron affinity of the scavenger is small, a favorable configuration of solvent molecules about the electron/scavenger encounter pair is required for the electron jump to take place. The behavior of the rate parameters for propargyl alcohol is similar to that for allyl alcohol, but k 1 , A 1 , and E 1 are larger for the former. The ratio k(propargyl)/k(allyl) at 298 K equals 10.5 in water and decreases through the series, reaching 1.3 in tert-butyl alcohol. Rate parameters for several other scavengers are also reported. (author)

  16. Developing an Energy Performance Modeling Startup Kit

    Energy Technology Data Exchange (ETDEWEB)

    none,

    2012-10-01

    In 2011, the NAHB Research Center began assessing the needs and motivations of residential remodelers regarding energy performance remodeling. This report outlines: the current remodeling industry and the role of energy efficiency; gaps and barriers to adding energy efficiency into remodeling; and support needs of professional remodelers to increase sales and projects involving improving home energy efficiency.

  17. A solvated electron lithium electrode for secondary batteries

    Science.gov (United States)

    Sammells, A. F.; Semkow, K. W.

    1986-09-01

    Attention is given to a novel method for the achievement of high electro-chemical reversibility in Li-based nonaqueous cells, using a liquid negative electrode that consists of Li dissolved in liquid ammonia as a solvated electron Li electrode. The containment of this liquid negative active material from direct contact to a liquid nonaqueous electrolyte in the positive electrode compartment was realized through the use of a Li-intercalated, electronically conducting ceramic membrane.

  18. Tris[2-(deuteriomethylsulfanylphenyl]phosphine deuteriochloroform 0.125-solvate

    Directory of Open Access Journals (Sweden)

    Seik Weng Ng

    2008-05-01

    Full Text Available The title deuterated tripodal phosphine, C21H12D9PS3·0.125CDCl3, crystallizes as two independent molecules, one of which lies on a general position and the other about a threefold rotation axis, and as a deuteriochloroform solvate. The solvent molecule is disordered about a site of symmetry 3, so that the ratio of phosphine to solvent is 8:1. The P atom adopts a pyramidal coordination geometry.

  19. Solvation dynamics of lithium salts in wet nitrobenzene

    Czech Academy of Sciences Publication Activity Database

    Moakes, G.; Gelbaum, L. T.; Leisen, J.; Janata, J.; Mareček, Vladimír

    2006-01-01

    Roč. 593, 1-2 (2006), s. 111-118 ISSN 0022-0728 R&D Projects: GA ČR GA203/03/0822 Grant - others:Georgia Research Alliance(US) GRA.CG06.D Institutional research plan: CEZ:AV0Z40400503 Keywords : solvation * NMR * FTIR * nitrobenzene/water * solvatomers Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.339, year: 2006

  20. Bound Flavin-Cytochrome Model of Extracellular Electron Transfer in Shewanella oneidensis: Analysis by Free Energy Molecular (Postprint)

    Science.gov (United States)

    2016-06-06

    cathodic conditions, oxidized and reduced heme states were assumed, respectively. The calculated results are summarized in Table 2. The solvation free...reports favor a flavin-bound model, proposing two one- electron reductions of flavin, namely, oxidized (Ox) to semiquinone (Sq) and semiquinone to...hydroquinone (Hq), at anodic and cathodic conditions, respectively. In this work, to provide a mechanistic understanding of riboflavin (RF) binding at

  1. A Finite Element Solution of Lateral Periodic Poisson–Boltzmann Model for Membrane Channel Proteins

    Science.gov (United States)

    Xu, Jingjie; Lu, Benzhuo

    2018-01-01

    Membrane channel proteins control the diffusion of ions across biological membranes. They are closely related to the processes of various organizational mechanisms, such as: cardiac impulse, muscle contraction and hormone secretion. Introducing a membrane region into implicit solvation models extends the ability of the Poisson–Boltzmann (PB) equation to handle membrane proteins. The use of lateral periodic boundary conditions can properly simulate the discrete distribution of membrane proteins on the membrane plane and avoid boundary effects, which are caused by the finite box size in the traditional PB calculations. In this work, we: (1) develop a first finite element solver (FEPB) to solve the PB equation with a two-dimensional periodicity for membrane channel proteins, with different numerical treatments of the singular charges distributions in the channel protein; (2) add the membrane as a dielectric slab in the PB model, and use an improved mesh construction method to automatically identify the membrane channel/pore region even with a tilt angle relative to the z-axis; and (3) add a non-polar solvation energy term to complete the estimation of the total solvation energy of a membrane protein. A mesh resolution of about 0.25 Å (cubic grid space)/0.36 Å (tetrahedron edge length) is found to be most accurate in linear finite element calculation of the PB solvation energy. Computational studies are performed on a few exemplary molecules. The results indicate that all factors, the membrane thickness, the length of periodic box, membrane dielectric constant, pore region dielectric constant, and ionic strength, have individually considerable influence on the solvation energy of a channel protein. This demonstrates the necessity to treat all of those effects in the PB model for membrane protein simulations. PMID:29495644

  2. Optimization Models and Methods Developed at the Energy Systems Institute

    OpenAIRE

    N.I. Voropai; V.I. Zorkaltsev

    2013-01-01

    The paper presents shortly some optimization models of energy system operation and expansion that have been created at the Energy Systems Institute of the Siberian Branch of the Russian Academy of Sciences. Consideration is given to the optimization models of energy development in Russia, a software package intended for analysis of power system reliability, and model of flow distribution in hydraulic systems. A general idea of the optimization methods developed at the Energy Systems Institute...

  3. Analysis of a Residential Building Energy Consumption Demand Model

    Directory of Open Access Journals (Sweden)

    Meng Liu

    2011-03-01

    Full Text Available In order to estimate the energy consumption demand of residential buildings, this paper first discusses the status and shortcomings of current domestic energy consumption models. Then it proposes and develops a residential building energy consumption demand model based on a back propagation (BP neural network model. After that, taking residential buildings in Chongqing (P.R. China as an example, 16 energy consumption indicators are introduced as characteristics of the residential buildings in Chongqing. The index system of the BP neutral network prediction model is established and the multi-factorial BP neural network prediction model of Chongqing residential building energy consumption is developed using the Cshap language, based on the SQL server 2005 platform. The results obtained by applying the model in Chongqing are in good agreement with actual ones. In addition, the model provides corresponding approximate data by taking into account the potential energy structure adjustments and relevant energy policy regulations.

  4. Preferential solvation of fluorenone and 4-hydroxyfluorenone in binary solvent mixtures

    International Nuclear Information System (INIS)

    Jozefowicz, Marek; Heldt, Janina R.

    2003-01-01

    Preferential solvation of fluorenone and 4-hydroxyfluorenone in binary solvent mixtures has been studied using steady-state spectroscopic measurements. This study concerns the solvent-induced shift of the absorption and fluorescence spectra of both molecules in two solvent mixtures, i.e., cyclohexane-tetrahydrofuran and cyclohexane-ethanol. The first system contains polar solute molecules, fluorenone and 4-hydroxyfluorenone, in a mixture of polar aprotic (tetrahydrofuran) and non-polar (cyclohexane) solvents. In the second solvents mixture, hydrogen bonding with solute molecules (ethanol) may occur. The results of spectroscopic measurements are analysed using theoretical models of Bakshiev, Mazurenko and Suppan which describe preferential solvation phenomena. In the case of cyclohexane-tetrahydrofuran mixtures, the deviation from linearity in the absorption and fluorescence solvatochromic shifts vs. the solution polarity is due to non-specific dipolar solvent-solute interactions. For cyclohexane-ethanol binary mixtures, both non-specific and specific (hydrogen bond and proton-relay tautomerization) interactions contribute to the observed solvatochromism

  5. Model Diagnostics for the Department of Energy's Accelerated Climate Modeling for Energy (ACME) Project

    Science.gov (United States)

    Smith, B.

    2015-12-01

    In 2014, eight Department of Energy (DOE) national laboratories, four academic institutions, one company, and the National Centre for Atmospheric Research combined forces in a project called Accelerated Climate Modeling for Energy (ACME) with the goal to speed Earth system model development for climate and energy. Over the planned 10-year span, the project will conduct simulations and modeling on DOE's most powerful high-performance computing systems at Oak Ridge, Argonne, and Lawrence Berkeley Leadership Compute Facilities. A key component of the ACME project is the development of an interactive test bed for the advanced Earth system model. Its execution infrastructure will accelerate model development and testing cycles. The ACME Workflow Group is leading the efforts to automate labor-intensive tasks, provide intelligent support for complex tasks and reduce duplication of effort through collaboration support. As part of this new workflow environment, we have created a diagnostic, metric, and intercomparison Python framework, called UVCMetrics, to aid in the testing-to-production execution of the ACME model. The framework exploits similarities among different diagnostics to compactly support diagnosis of new models. It presently focuses on atmosphere and land but is designed to support ocean and sea ice model components as well. This framework is built on top of the existing open-source software framework known as the Ultrascale Visualization Climate Data Analysis Tools (UV-CDAT). Because of its flexible framework design, scientists and modelers now can generate thousands of possible diagnostic outputs. These diagnostics can compare model runs, compare model vs. observation, or simply verify a model is physically realistic. Additional diagnostics are easily integrated into the framework, and our users have already added several. Diagnostics can be generated, viewed, and manipulated from the UV-CDAT graphical user interface, Python command line scripts and programs

  6. International energy market dynamics: a modelling approach. Tome 1

    International Nuclear Information System (INIS)

    Nachet, S.

    1996-01-01

    This work is an attempt to model international energy market and reproduce the behaviour of both energy demand and supply. Energy demand was represented using sector versus source approach. For developing countries, existing link between economic and energy sectors were analysed. Energy supply is exogenous for energy sources other than oil and natural gas. For hydrocarbons, exploration-production process was modelled and produced figures as production yield, exploration effort index, etc. The model built is econometric and is solved using a software that was constructed for this purpose. We explore the energy market future using three scenarios and obtain projections by 2010 for energy demand per source and oil natural gas supply per region. Economic variables are used to produce different indicators as energy intensity, energy per capita, etc. (author). 378 refs., 26 figs., 35 tabs., 11 appends

  7. International energy market dynamics: a modelling approach. Tome 2

    International Nuclear Information System (INIS)

    Nachet, S.

    1996-01-01

    This work is an attempt to model international energy market and reproduce the behaviour of both energy demand and supply. Energy demand was represented using sector versus source approach. For developing countries, existing link between economic and energy sectors were analysed. Energy supply is exogenous for energy sources other than oil and natural gas. For hydrocarbons, exploration-production process was modelled and produced figures as production yield, exploration effort index, ect. The model build is econometric and is solved using a software that was constructed for this purpose. We explore the energy market future using three scenarios and obtain projections by 2010 for energy demand per source and oil and natural gas supply per region. Economic variables are used to produce different indicators as energy intensity, energy per capita, etc. (author). 378 refs., 26 figs., 35 tabs., 11 appends

  8. Modelling of biomass utilization for energy purpose

    Energy Technology Data Exchange (ETDEWEB)

    Grzybek, Anna [ed.

    2010-07-01

    the overall farms structure, farms land distribution on several separate subfields for one farm, villages' overpopulation and very high employment in agriculture (about 27% of all employees in national economy works in agriculture). Farmers have low education level. In towns 34% of population has secondary education and in rural areas - only 15-16%. Less than 2% inhabitants of rural areas have higher education. The structure of land use is as follows: arable land 11.5%, meadows and pastures 25.4%, forests 30.1%. Poland requires implementation of technical and technological progress for intensification of agricultural production. The reason of competition for agricultural land is maintenance of the current consumption level and allocation of part of agricultural production for energy purposes. Agricultural land is going to be key factor for biofuels production. In this publication research results for the Project PL0073 'Modelling of energetical biomass utilization for energy purposes' have been presented. The Project was financed from the Norwegian Financial Mechanism and European Economic Area Financial Mechanism. The publication is aimed at moving closer and explaining to the reader problems connected with cultivations of energy plants and dispelling myths concerning these problems. Exchange of fossil fuels by biomass for heat and electric energy production could be significant input in carbon dioxide emission reduction. Moreover, biomass crop and biomass utilization for energetical purposes play important role in agricultural production diversification in rural areas transformation. Agricultural production widening enables new jobs creation. Sustainable development is going to be fundamental rule for Polish agriculture evolution in long term perspective. Energetical biomass utilization perfectly integrates in the evolution frameworks, especially on local level. There are two facts. The fist one is that increase of interest in energy crops in Poland has been

  9. Modelling of biomass utilization for energy purpose

    Energy Technology Data Exchange (ETDEWEB)

    Grzybek, Anna (ed.)

    2010-07-01

    the overall farms structure, farms land distribution on several separate subfields for one farm, villages' overpopulation and very high employment in agriculture (about 27% of all employees in national economy works in agriculture). Farmers have low education level. In towns 34% of population has secondary education and in rural areas - only 15-16%. Less than 2% inhabitants of rural areas have higher education. The structure of land use is as follows: arable land 11.5%, meadows and pastures 25.4%, forests 30.1%. Poland requires implementation of technical and technological progress for intensification of agricultural production. The reason of competition for agricultural land is maintenance of the current consumption level and allocation of part of agricultural production for energy purposes. Agricultural land is going to be key factor for biofuels production. In this publication research results for the Project PL0073 'Modelling of energetical biomass utilization for energy purposes' have been presented. The Project was financed from the Norwegian Financial Mechanism and European Economic Area Financial Mechanism. The publication is aimed at moving closer and explaining to the reader problems connected with cultivations of energy plants and dispelling myths concerning these problems. Exchange of fossil fuels by biomass for heat and electric energy production could be significant input in carbon dioxide emission reduction. Moreover, biomass crop and biomass utilization for energetical purposes play important role in agricultural production diversification in rural areas transformation. Agricultural production widening enables new jobs creation. Sustainable development is going to be fundamental rule for Polish agriculture evolution in long term perspective. Energetical biomass utilization perfectly integrates in the evolution frameworks, especially on local level. There are two facts. The fist one is that increase of interest in energy crops in Poland

  10. Economic analysis model for total energy and economic systems

    International Nuclear Information System (INIS)

    Shoji, Katsuhiko; Yasukawa, Shigeru; Sato, Osamu

    1980-09-01

    This report describes framing an economic analysis model developed as a tool of total energy systems. To prospect and analyze future energy systems, it is important to analyze the relation between energy system and economic structure. We prepared an economic analysis model which was suited for this purpose. Our model marks that we can analyze in more detail energy related matters than other economic ones, and can forecast long-term economic progress rather than short-term economic fluctuation. From view point of economics, our model is longterm multi-sectoral economic analysis model of open Leontief type. Our model gave us appropriate results for fitting test and forecasting estimation. (author)

  11. Developing a Model of the Irish Energy-System

    DEFF Research Database (Denmark)

    Connolly, David; Lund, Henrik; Mathiesen, Brian Vad

    2009-01-01

    to create the model as it accounts for all sectors that need to be considered for integrating large penetrations of renewable energy: the electricity, heat and transport sectors. Before various alternative energy-systems could be investigated for Ireland, a reference model of the existing system needed...... is a vital step due to the scale of the change required for large-scale renewable penetrations. In this paper, a model of the Irish energy system is created to identify how Ireland can transform from a fossil-fuel to a renewable energy-system. The energy-systems-analysis tool, EnergyPLAN, was chosen...... to be created. This paper focuses on the construction of this reference model, in terms of the data gathered, the assumptions made and the accuracy achieved. In future work, this model will be used to investigate alternative energy-systems for Ireland, with the aim to determine the most effective energy system...

  12. Modelling energy consumption in a manufacturing plant using productivity KPIs

    Energy Technology Data Exchange (ETDEWEB)

    Gallachoir, Brian O.; Cahill, Caiman (Sustainable Energy Research Group, Dept. of Civil and Environmental Engineering, Univ. College Cork (Ireland))

    2009-07-01

    Energy efficiency initiatives in industrial plants are often focused on getting energy-consuming utilities and devices to operate more efficiently, or on conserving energy. While such device-oriented energy efficiency measures can achieve considerable savings, greater energy efficiency improvement may be achieved by improving the overall productivity and quality of manufacturing processes. The paper highlights the observed relationship between productivity and energy efficiency using aggregated data on unit consumption and production index data for Irish industry. Past studies have developed simple top-down models of final energy consumption in manufacturing plants using energy consumption and production output figures, but these models do not help identify opportunities for energy savings that could achieved through increased productivity. This paper proposes an improved and innovative method of modelling plant final energy demand that introduces standard productivity Key Performance Indicators (KPIs) into the model. The model demonstrates the relationship between energy consumption and productivity, and uses standard productivity metrics to identify the areas of manufacturing activity that offer the most potential for improved energy efficiency. The model provides a means of comparing the effect of device-oriented energy efficiency measures with the potential for improved energy efficiency through increased productivity.

  13. Programming models for energy-aware systems

    Science.gov (United States)

    Zhu, Haitao

    Energy efficiency is an important goal of modern computing, with direct impact on system operational cost, reliability, usability and environmental sustainability. This dissertation describes the design and implementation of two innovative programming languages for constructing energy-aware systems. First, it introduces ET, a strongly typed programming language to promote and facilitate energy-aware programming, with a novel type system design called Energy Types. Energy Types is built upon a key insight into today's energy-efficient systems and applications: despite the popular perception that energy and power can only be described in joules and watts, real-world energy management is often based on discrete phases and modes, which in turn can be reasoned about by type systems very effectively. A phase characterizes a distinct pattern of program workload, and a mode represents an energy state the program is expected to execute in. Energy Types is designed to reason about energy phases and energy modes, bringing programmers into the optimization of energy management. Second, the dissertation develops Eco, an energy-aware programming language centering around sustainability. A sustainable program built from Eco is able to adaptively adjusts its own behaviors to stay on a given energy budget, avoiding both deficit that would lead to battery drain or CPU overheating, and surplus that could have been used to improve the quality of the program output. Sustainability is viewed as a form of supply and demand matching, and a sustainable program consistently maintains the equilibrium between supply and demand. ET is implemented as a prototyped compiler for smartphone programming on Android, and Eco is implemented as a minimal extension to Java. Programming practices and benchmarking experiments in these two new languages showed that ET can lead to significant energy savings for Android Apps and Eco can efficiently promote battery awareness and temperature awareness in real

  14. Energy demand in Portuguese manufacturing: a two-stage model

    International Nuclear Information System (INIS)

    Borges, A.M.; Pereira, A.M.

    1992-01-01

    We use a two-stage model of factor demand to estimate the parameters determining energy demand in Portuguese manufacturing. In the first stage, a capital-labor-energy-materials framework is used to analyze the substitutability between energy as a whole and other factors of production. In the second stage, total energy demand is decomposed into oil, coal and electricity demands. The two stages are fully integrated since the energy composite used in the first stage and its price are obtained from the second stage energy sub-model. The estimates obtained indicate that energy demand in manufacturing responds significantly to price changes. In addition, estimation results suggest that there are important substitution possibilities among energy forms and between energy and other factors of production. The role of price changes in energy-demand forecasting, as well as in energy policy in general, is clearly established. (author)

  15. The mechanism for enhanced oxidation degradation of dioxin-like PCBs (PCB-77) in the atmosphere by the solvation effect.

    Science.gov (United States)

    Xin, Mei-Ling; Yang, Jia-Wen; Li, Yu

    2017-07-11

    The reaction pathways of PCB-77 in the atmosphere with ·OH, O 2 , NO x , and 1 O 2 were inferred based on density functional theory calculations with the 6-31G* basis set. The structures the reactants, transition states, intermediates, and products were optimized. The energy barriers and reaction heats were obtained to determine the energetically favorable reaction pathways. To study the solvation effect, the energy barriers and reaction rates for PCB-77 with different polar and nonpolar solvents (cyclohexane, benzene, carbon tetrachloride, chloroform, acetone, dichloromethane, ethanol, methanol, acetonitrile, dimethylsulfoxide, and water) were calculated. The results showed that ·OH preferentially added to the C5 atom of PCB-77, which has no Cl atom substituent, to generate the intermediate IM5. This intermediate subsequently reacted with O 2 via pathway A to generate IM5a, with an energy barrier of 7.27 kcal/mol and total reaction rate of 8.45 × 10 -8  cm 3 /molecule s. Pathway B involved direct dehydrogenation of IM5 to produce the OH-PCBs intermediate IM5b, with an energy barrier of 28.49 kcal/mol and total reaction rate of 1.15 × 10 -5  cm 3 /molecule s. The most likely degradation pathway of PCB-77 in the atmosphere is pathway A to produce IM5a. The solvation effect results showed that cyclohexane, carbon tetrachloride, and benzene could reduce the reaction energy barrier of pathway A. Among these solvents, the solvation effect of benzene was the largest, and could reduce the total reaction energy barrier by 25%. Cyclohexane, carbon tetrachloride, benzene, dichloromethane, acetone, and ethanol could increase the total reaction rate of pathway A. The increase in the reaction rate of pathway A with benzene was 8%. The effect of solvents on oxidative degradation of PCB-77 in the atmosphere is important. Graphical abstract The reaction pathways of PCB-77 in the atmosphere with •OH, O2, NOx, and 1O2 were inferred based on density functional theory

  16. A model for Long-term Industrial Energy Forecasting (LIEF)

    Energy Technology Data Exchange (ETDEWEB)

    Ross, M. [Lawrence Berkeley Lab., CA (United States)]|[Michigan Univ., Ann Arbor, MI (United States). Dept. of Physics]|[Argonne National Lab., IL (United States). Environmental Assessment and Information Sciences Div.; Hwang, R. [Lawrence Berkeley Lab., CA (United States)

    1992-02-01

    The purpose of this report is to establish the content and structural validity of the Long-term Industrial Energy Forecasting (LIEF) model, and to provide estimates for the model`s parameters. The model is intended to provide decision makers with a relatively simple, yet credible tool to forecast the impacts of policies which affect long-term energy demand in the manufacturing sector. Particular strengths of this model are its relative simplicity which facilitates both ease of use and understanding of results, and the inclusion of relevant causal relationships which provide useful policy handles. The modeling approach of LIEF is intermediate between top-down econometric modeling and bottom-up technology models. It relies on the following simple concept, that trends in aggregate energy demand are dependent upon the factors: (1) trends in total production; (2) sectoral or structural shift, that is, changes in the mix of industrial output from energy-intensive to energy non-intensive sectors; and (3) changes in real energy intensity due to technical change and energy-price effects as measured by the amount of energy used per unit of manufacturing output (KBtu per constant $ of output). The manufacturing sector is first disaggregated according to their historic output growth rates, energy intensities and recycling opportunities. Exogenous, macroeconomic forecasts of individual subsector growth rates and energy prices can then be combined with endogenous forecasts of real energy intensity trends to yield forecasts of overall energy demand. 75 refs.

  17. Quantification model for energy consumption in edification

    Directory of Open Access Journals (Sweden)

    Mercader, Mª P.

    2012-12-01

    Full Text Available The research conducted in this paper focuses on the generation of a model for the quantification of energy consumption in building. This is to be done through one of the most relevant environmental impact indicators associated with weight per m2 of construction, as well as the energy consumption resulting from the manufacturing process of materials used in building construction. The practical application of the proposed model on different buildings typologies in Seville, will provide information regarding the building materials, the subsystems and the most relevant construction elements. Hence, we will be able to observe the impact the built surface has on the environment. The results obtained aim to reference the scientific community, providing quantitative data comparable to other types of buildings and geographical areas. Furthermore, it may also allow the analysis and the characterization of feasible solutions to reduce the environmental impact generated by the different materials, subsystems and construction elements commonly used in the different building types defined in this study.

    La investigación realizada en el presente trabajo plantea la generación de un modelo de cuantificación del consumo energético en edificación, a través de uno de los indicadores de impacto ambiental más relevantes asociados al peso por m2 de construcción, el consumo energético derivado del proceso de fabricación de los materiales de construcción empleados en edificación. La aplicación práctica del modelo propuesto sobre diferentes tipologías edificatorias en Sevilla aportará información respecto a los materiales de construcción, subsistemas y elementos constructivos más impactantes, permitiendo visualizar la influencia que presenta la superficie construida en cuanto al impacto ambiental generado. Los resultados obtenidos pretenden servir de referencia a la comunidad científica, aportando datos num

  18. Methodology for Modeling Building Energy Performance across the Commercial Sector

    Energy Technology Data Exchange (ETDEWEB)

    Griffith, B.; Long, N.; Torcellini, P.; Judkoff, R.; Crawley, D.; Ryan, J.

    2008-03-01

    This report uses EnergyPlus simulations of each building in the 2003 Commercial Buildings Energy Consumption Survey (CBECS) to document and demonstrate bottom-up methods of modeling the entire U.S. commercial buildings sector (EIA 2006). The ability to use a whole-building simulation tool to model the entire sector is of interest because the energy models enable us to answer subsequent 'what-if' questions that involve technologies and practices related to energy. This report documents how the whole-building models were generated from the building characteristics in 2003 CBECS and compares the simulation results to the survey data for energy use.

  19. Comparison of models of high energy nuclear collisions

    International Nuclear Information System (INIS)

    Gyulassy, M.

    1978-01-01

    The treatment of high energy nuclear reaction models covers goals of such collisions, the choice of theoretical framework, the zoo of models (p inclusive), light composites, models versus experiment, conclusions drawn, needed experiments, and pion production. 30 diagrams

  20. New model. Local financing for local energy

    International Nuclear Information System (INIS)

    Detroy, Florent

    2015-01-01

    While evoking the case of the VMH Energies company in the Poitou-Charentes region, and indicating the difference between France and Germany in terms of wind and photovoltaic energy production potential, of number of existing local companies, and of citizen-based funding, this article shows that renewable energies could put the energy production financing in France into question again, with a more important participation of local communities and of their inhabitants. The author describes how the law on energy transition makes this possible, notably with the strengthening of citizen participation. The author evokes some French local experiments and the case of Germany where this participation is already very much developed

  1. Partition coefficients of methylated DNA bases obtained from free energy calculations with molecular electron density derived atomic charges.

    Science.gov (United States)

    Lara, A; Riquelme, M; Vöhringer-Martinez, E

    2018-05-11

    Partition coefficients serve in various areas as pharmacology and environmental sciences to predict the hydrophobicity of different substances. Recently, they have also been used to address the accuracy of force fields for various organic compounds and specifically the methylated DNA bases. In this study, atomic charges were derived by different partitioning methods (Hirshfeld and Minimal Basis Iterative Stockholder) directly from the electron density obtained by electronic structure calculations in a vacuum, with an implicit solvation model or with explicit solvation taking the dynamics of the solute and the solvent into account. To test the ability of these charges to describe electrostatic interactions in force fields for condensed phases, the original atomic charges of the AMBER99 force field were replaced with the new atomic charges and combined with different solvent models to obtain the hydration and chloroform solvation free energies by molecular dynamics simulations. Chloroform-water partition coefficients derived from the obtained free energies were compared to experimental and previously reported values obtained with the GAFF or the AMBER-99 force field. The results show that good agreement with experimental data is obtained when the polarization of the electron density by the solvent has been taken into account, and when the energy needed to polarize the electron density of the solute has been considered in the transfer free energy. These results were further confirmed by hydration free energies of polar and aromatic amino acid side chain analogs. Comparison of the two partitioning methods, Hirshfeld-I and Minimal Basis Iterative Stockholder (MBIS), revealed some deficiencies in the Hirshfeld-I method related to the unstable isolated anionic nitrogen pro-atom used in the method. Hydration free energies and partitioning coefficients obtained with atomic charges from the MBIS partitioning method accounting for polarization by the implicit solvation model

  2. Linear response coupled cluster theory with the polarizable continuum model within the singles approximation for the solvent response

    Science.gov (United States)

    Caricato, Marco

    2018-04-01

    We report the theory and the implementation of the linear response function of the coupled cluster (CC) with the single and double excitations method combined with the polarizable continuum model of solvation, where the correlation solvent response is approximated with the perturbation theory with energy and singles density (PTES) scheme. The singles name is derived from retaining only the contribution of the CC single excitation amplitudes to the correlation density. We compare the PTES working equations with those of the full-density (PTED) method. We then test the PTES scheme on the evaluation of excitation energies and transition dipoles of solvated molecules, as well as of the isotropic polarizability and specific rotation. Our results show a negligible difference between the PTED and PTES schemes, while the latter affords a significantly reduced computational cost. This scheme is general and can be applied to any solvation model that includes mutual solute-solvent polarization, including explicit models. Therefore, the PTES scheme is a competitive approach to compute response properties of solvated systems using CC methods.

  3. A model for Long-term Industrial Energy Forecasting (LIEF)

    Energy Technology Data Exchange (ETDEWEB)

    Ross, M. (Lawrence Berkeley Lab., CA (United States) Michigan Univ., Ann Arbor, MI (United States). Dept. of Physics Argonne National Lab., IL (United States). Environmental Assessment and Information Sciences Div.); Hwang, R. (Lawrence Berkeley Lab., CA (United States))

    1992-02-01

    The purpose of this report is to establish the content and structural validity of the Long-term Industrial Energy Forecasting (LIEF) model, and to provide estimates for the model's parameters. The model is intended to provide decision makers with a relatively simple, yet credible tool to forecast the impacts of policies which affect long-term energy demand in the manufacturing sector. Particular strengths of this model are its relative simplicity which facilitates both ease of use and understanding of results, and the inclusion of relevant causal relationships which provide useful policy handles. The modeling approach of LIEF is intermediate between top-down econometric modeling and bottom-up technology models. It relies on the following simple concept, that trends in aggregate energy demand are dependent upon the factors: (1) trends in total production; (2) sectoral or structural shift, that is, changes in the mix of industrial output from energy-intensive to energy non-intensive sectors; and (3) changes in real energy intensity due to technical change and energy-price effects as measured by the amount of energy used per unit of manufacturing output (KBtu per constant $ of output). The manufacturing sector is first disaggregated according to their historic output growth rates, energy intensities and recycling opportunities. Exogenous, macroeconomic forecasts of individual subsector growth rates and energy prices can then be combined with endogenous forecasts of real energy intensity trends to yield forecasts of overall energy demand. 75 refs.

  4. Pharmaceutical solvates, hydrates and amorphous forms: A special emphasis on cocrystals.

    Science.gov (United States)

    Healy, Anne Marie; Worku, Zelalem Ayenew; Kumar, Dinesh; Madi, Atif M

    2017-08-01

    Active pharmaceutical ingredients (APIs) may exist in various solid forms, which can lead to differences in the intermolecular interactions, affecting the internal energy and enthalpy, and the degree of disorder, affecting the entropy. Differences in solid forms often lead to differences in thermodynamic parameters and physicochemical properties for example solubility, dissolution rate, stability and mechanical properties of APIs and excipients. Hence, solid forms of APIs play a vital role in drug discovery and development in the context of optimization of bioavailability, filing intellectual property rights and developing suitable manufacturing methods. In this review, the fundamental characteristics and trends observed for pharmaceutical hydrates, solvates and amorphous forms are presented, with special emphasis, due to their relative abundance, on pharmaceutical hydrates with single and two-component (i.e. cocrystal) host molecules. Copyright © 2017 Elsevier B.V. All rights reserved.

  5. Resonant Pump-dump Quantum Control of Solvated Dye Molecules with Phase Jumps

    Science.gov (United States)

    Konar, Arkaprabha; Lozovoy, Vadim; Dantus, Marcos

    2014-03-01

    Quantum coherent control of two photon and multiphoton excitation processes in atomic and condensed phase systems employing phase jumps has been well studied and understood. Here we demonstrate coherent quantum control of a two photon resonant pump-dump process in a complex solvated dye molecule. Phase jump in the frequency domain via a pulse shaper is employed to coherently enhance the stimulated emission by an order of magnitude when compared to transform limited pulses. Red shifted stimulated emission from successive low energy Stokes shifted excited states leading to narrowband emission are observed upon scanning the pi step across the excitation spectrum. A binary search space routine was also employed to investigate the effects of other types of phase jumps on stimulated emission and to determine the optimum phase that maximizes the emission. Understanding the underlying mechanism of this kind of enhancement will guide us in designing pulse shapes for enhancing stimulated emission, which can be further applied in the field of imaging.

  6. An Energy Oriented Model and Simulator for Wireless Sensor etworks

    African Journals Online (AJOL)

    Nafiisah

    Wireless Sensor Network, Energy Modeling, Simulation, Energy. Efficiency ..... xMBCR: This scheme is based on the MBCR strategy, but improves the battery ... Moreover WSNs require large scale deployment (smart dusts) in remote and.

  7. modelling of hydropower reservoir variables for energy generation

    African Journals Online (AJOL)

    Osondu

    the River Niger (Kainji and Jebba dams) in Nigeria for energy generation using multilayer ... coefficient showed that the networks are reliable for modeling energy generation as a function of ... water, like wind and sun, is a renewable resource.

  8. Quantifying and Disaggregating Consumer Purchasing Behavior for Energy Systems Modeling

    Science.gov (United States)

    Consumer behaviors such as energy conservation, adoption of more efficient technologies, and fuel switching represent significant potential for greenhouse gas mitigation. Current efforts to model future energy outcomes have tended to use simplified economic assumptions ...

  9. modelling of hydropower reservoir variables for energy generation

    African Journals Online (AJOL)

    Osondu

    the River Niger (Kainji and Jebba dams) in Nigeria for energy generation using multilayer ... coefficient showed that the networks are reliable for modeling energy generation as a function of ... through turbines and electric generator system.

  10. Model for Analysis of Energy Demand (MAED-2). User's manual

    International Nuclear Information System (INIS)

    2007-01-01

    The IAEA has been supporting its Member States in the area of energy planning for sustainable development. Development and dissemination of appropriate methodologies and their computer codes are important parts of this support. This manual has been produced to facilitate the use of the MAED model: Model for Analysis of Energy Demand. The methodology of the MAED model was originally developed by. B. Chateau and B. Lapillonne of the Institute Economique et Juridique de l'Energie (IEJE) of the University of Grenoble, France, and was presented as the MEDEE model. Since then the MEDEE model has been developed and adopted to be appropriate for modelling of various energy demand system. The IAEA adopted MEDEE-2 model and incorporated important modifications to make it more suitable for application in the developing countries, and it was named as the MAED model. The first version of the MAED model was designed for the DOS based system, which was later on converted for the Windows system. This manual presents the latest version of the MAED model. The most prominent feature of this version is its flexibility for representing structure of energy consumption. The model now allows country-specific representations of energy consumption patterns using the MAED methodology. The user can now disaggregate energy consumption according to the needs and/or data availability in her/his country. As such, MAED has now become a powerful tool for modelling widely diverse energy consumption patterns. This manual presents the model in details and provides guidelines for its application

  11. Model for Analysis of Energy Demand (MAED-2)

    International Nuclear Information System (INIS)

    2007-01-01

    The IAEA has been supporting its Member States in the area of energy planning for sustainable development. Development and dissemination of appropriate methodologies and their computer codes are important parts of this support. This manual has been produced to facilitate the use of the MAED model: Model for Analysis of Energy Demand. The methodology of the MAED model was originally developed by. B. Chateau and B. Lapillonne of the Institute Economique et Juridique de l'Energie (IEJE) of the University of Grenoble, France, and was presented as the MEDEE model. Since then the MEDEE model has been developed and adopted to be appropriate for modelling of various energy demand system. The IAEA adopted MEDEE-2 model and incorporated important modifications to make it more suitable for application in the developing countries, and it was named as the MAED model. The first version of the MAED model was designed for the DOS based system, which was later on converted for the Windows system. This manual presents the latest version of the MAED model. The most prominent feature of this version is its flexibility for representing structure of energy consumption. The model now allows country-specific representations of energy consumption patterns using the MAED methodology. The user can now disaggregate energy consumption according to the needs and/or data availability in her/his country. As such, MAED has now become a powerful tool for modelling widely diverse energy consumption patterns. This manual presents the model in details and provides guidelines for its application

  12. Model for Analysis of Energy Demand (MAED-2). User's manual

    International Nuclear Information System (INIS)

    2006-01-01

    The IAEA has been supporting its Member States in the area of energy planning for sustainable development. Development and dissemination of appropriate methodologies and their computer codes are important parts of this support. This manual has been produced to facilitate the use of the MAED model: Model for Analysis of Energy Demand. The methodology of the MAED model was originally developed by. B. Chateau and B. Lapillonne of the Institute Economique et Juridique de l'Energie (IEJE) of the University of Grenoble, France, and was presented as the MEDEE model. Since then the MEDEE model has been developed and adopted to be appropriate for modelling of various energy demand system. The IAEA adopted MEDEE-2 model and incorporated important modifications to make it more suitable for application in the developing countries, and it was named as the MAED model. The first version of the MAED model was designed for the DOS based system, which was later on converted for the Windows system. This manual presents the latest version of the MAED model. The most prominent feature of this version is its flexibility for representing structure of energy consumption. The model now allows country-specific representations of energy consumption patterns using the MAED methodology. The user can now disaggregate energy consumption according to the needs and/or data availability in her/his country. As such, MAED has now become a powerful tool for modelling widely diverse energy consumption patterns. This manual presents the model in details and provides guidelines for its application

  13. Structure model of energy efficiency indicators and applications

    International Nuclear Information System (INIS)

    Wu, Li-Ming; Chen, Bai-Sheng; Bor, Yun-Chang; Wu, Yin-Chin

    2007-01-01

    For the purposes of energy conservation and environmental protection, the government of Taiwan has instigated long-term policies to continuously encourage and assist industry in improving the efficiency of energy utilization. While multiple actions have led to practical energy saving to a limited extent, no strong evidence of improvement in energy efficiency was observed from the energy efficiency indicators (EEI) system, according to the annual national energy statistics and survey. A structural analysis of EEI is needed in order to understand the role that energy efficiency plays in the EEI system. This work uses the Taylor series expansion to develop a structure model for EEI at the level of the process sector of industry. The model is developed on the premise that the design parameters of the process are used in comparison with the operational parameters for energy differences. The utilization index of production capability and the variation index of energy utilization are formulated in the model to describe the differences between EEIs. Both qualitative and quantitative methods for the analysis of energy efficiency and energy savings are derived from the model. Through structural analysis, the model showed that, while the performance of EEI is proportional to the process utilization index of production capability, it is possible that energy may develop in a direction opposite to that of EEI. This helps to explain, at least in part, the inconsistency between EEI and energy savings. An energy-intensive steel plant in Taiwan was selected to show the application of the model. The energy utilization efficiency of the plant was evaluated and the amount of energy that had been saved or over-used in the production process was estimated. Some insights gained from the model outcomes are helpful to further enhance energy efficiency in the plant

  14. A Romanian energy system model and a nuclear reduction strategy

    DEFF Research Database (Denmark)

    Gota, Dan-Ioan; Lund, Henrik; Miclea, Liviu

    2011-01-01

    This paper presents a model of the Romanian energy system with the purpose of providing a tool for the analysis of future sustainable energy strategies. The model represents the total national energy system and is detailed to the level of hourly demand and production in order to be able to analyse...... the consequences of adding fluctuating renewable energy sources to the system. The model has been implemented into the EnergyPLAN tool and has been validated in order to determine if it can be used as a reference model for other simulations. In EnergyPLAN, two different future strategy scenarios for the Romanian...... energy system are compared to the actual data of Romania of year 2008. First, a comparison is made between the 2008 model and the 2013 strategy scenario corresponding to the grid of the Romanian transmission system operator (TSO) Transelectrica. Then, a comparison is made to a second strategy scenario...

  15. Electromechanical Modeling of Piezoelectric Energy Harvesters

    OpenAIRE

    Erturk, Alper

    2009-01-01

    Vibration-based energy harvesting has been investigated by several researchers over the last decade. The ultimate goal in this research field is to power small electronic components (such as wireless sensors) by using the vibration energy available in their environment. Among the basic transduction mechanisms that can be used for vibration-to-electricity conversion, piezoelectric transduction has received the most attention in the literature. Piezoelectric materials are preferred in energy ha...

  16. COP21. To change the energy model

    International Nuclear Information System (INIS)

    Dupin, Ludovic

    2015-01-01

    In this brief article, the author regrets that the final COP21 agreement mentioned only once the energy issue whereas energy is responsible of 66 per cent of CO 2 emissions. Commitments regarding financing are evoked as well as statements made by the US President and his Secretary of State. He briefly outlines evolutions noticed in Germany after the implementation of the new energy policy (Energiewende) and its possible influences in other countries, notably in France. The still important role of coal in some countries like China, India, and Africa is outlined. Saudi Arabia succeeded in avoiding any mention of fossil energies in the final agreement

  17. Modeling and Simulation of Smart Energy Systems

    DEFF Research Database (Denmark)

    Connolly, David; Lund, Henrik; Mathiesen, Brian Vad

    2015-01-01

    At a global level, it is essential that the world transfers from fossil fuels to renewable energy resources to minimize the implications of climate change, which has been clearly demonstrated by the Intergovernmental Panel on Climate Change (IPCC, 2007a). At a national level, for most countries, ...... are presented on individual technologies and complete energy system strategies, which outline how it is possible to reach a 100% renewable energy system in the coming decades.......At a global level, it is essential that the world transfers from fossil fuels to renewable energy resources to minimize the implications of climate change, which has been clearly demonstrated by the Intergovernmental Panel on Climate Change (IPCC, 2007a). At a national level, for most countries......, the transition to renewable energy will improve energy security of supply, create new jobs, enhance trade, and consequently grow the national economy. However, even with such promising consequences, renewable energy only provided approximately 13% of the world's energy in 2007 (International Energy Agency, 2009a...

  18. Nuclear symmetry energy in density dependent hadronic models

    International Nuclear Information System (INIS)

    Haddad, S.

    2008-12-01

    The density dependence of the symmetry energy and the correlation between parameters of the symmetry energy and the neutron skin thickness in the nucleus 208 Pb are investigated in relativistic Hadronic models. The dependency of the symmetry energy on density is linear around saturation density. Correlation exists between the neutron skin thickness in the nucleus 208 Pb and the value of the nuclear symmetry energy at saturation density, but not with the slope of the symmetry energy at saturation density. (author)

  19. Novel simplified hourly energy flow models for photovoltaic power systems

    International Nuclear Information System (INIS)

    Khatib, Tamer; Elmenreich, Wilfried

    2014-01-01

    Highlights: • We developed an energy flow model for standalone PV system using MATLAB line code. • We developed an energy flow model for hybrid PV/wind system using MATLAB line code. • We developed an energy flow model for hybrid PV/diesel system using MATLAB line code. - Abstract: This paper presents simplified energy flow models for photovoltaic (PV) power systems using MATLAB. Three types of PV power system are taken into consideration namely standalone PV systems, hybrid PV/wind systems and hybrid PV/diesel systems. The logic of the energy flow for each PV power system is discussed first and then the MATLAB line codes for these models are provided and explained. The results prove the accuracy of the proposed models. Such models help modeling and sizing PV systems

  20. A Unified Model of Phantom Energy and Dark Matter

    Science.gov (United States)

    Chaves, Max; Singleton, Douglas

    2008-01-01

    To explain the acceleration of the cosmological expansion researchers have considered an unusual form of mass-energy generically called dark energy. Dark energy has a ratio of pressure over mass density which obeys w = p/ρ theories based on graded Lie algebras naturally have such a negative kinetic energy and thus give a model for phantom energy in a less ad hoc manner. We find that the model also contains ordinary scalar fields and anti-commuting (Grassmann) vector fields which act as a form of two component dark matter. Thus from a gauge theory based o! n a graded algebra we naturally obtained both phantom energy and dark matter.

  1. Interacting agegraphic dark energy models in non-flat universe

    International Nuclear Information System (INIS)

    Sheykhi, Ahmad

    2009-01-01

    A so-called 'agegraphic dark energy' was recently proposed to explain the dark energy-dominated universe. In this Letter, we generalize the agegraphic dark energy models to the universe with spatial curvature in the presence of interaction between dark matter and dark energy. We show that these models can accommodate w D =-1 crossing for the equation of state of dark energy. In the limiting case of a flat universe, i.e. k=0, all previous results of agegraphic dark energy in flat universe are restored.

  2. Solvophobic and solvophilic contributions in the water-to-aqueous guanidinium chloride transfer free energy of model peptides

    Science.gov (United States)

    Tomar, Dheeraj S.; Ramesh, Niral; Asthagiri, D.

    2018-06-01

    We study the solvation free energy of two different conformations (helix and extended) of two different peptides (deca-alanine and deca-glycine) in two different solvents (water and aqueous guanidinium chloride, GdmCl). The free energies are obtained using the quasichemical organization of the potential distribution theorem, an approach that naturally provides the repulsive (solvophobic or cavity) and attractive (solvophilic) contributions to solvation. The solvophilic contribution is further parsed into a chemistry contribution arising from solute interaction with the solvent in the first solvation shell and a long-range contribution arising from non-specific interactions between the solute and the solvent beyond the first solvation shell. The cavity contribution is obtained for two different envelopes, ΣS E, which theory helps identify as the solvent excluded volume, and ΣG, a larger envelope beyond which solute-solvent interactions are Gaussian. The ΣS E envelope is independent of the solvent, as expected on the basis of the insensitivity to the solvent type of the distance of closest approach between protein heavy atoms and solvent heavy atoms, but contrary to the intuition based on treating solvent constituents as spheres of some effective radii. For both envelopes, the cavity contribution in water is proportional to the surface area of the envelope. The same does not hold for GdmCl(aq), revealing the limitation of using molecular area to assess solvation energetics. The ΣG-cavity contribution predicts that GdmCl(aq) should favor the more compact state, contrary to the role of GdmCl in unfolding proteins. The chemistry contribution attenuates this effect, but still the net local (chemistry plus ΣG-packing) contribution is inadequate in capturing the role of GdmCl. With the inclusion of the long-range contribution, which is dominated by van der Waals interaction, aqueous GdmCl favors the extended conformation over the compact conformation. Our finding

  3. Model documentation report: Transportation sector model of the National Energy Modeling System

    Energy Technology Data Exchange (ETDEWEB)

    1994-03-01

    This report documents the objectives, analytical approach and development of the National Energy Modeling System (NEMS) Transportation Model (TRAN). The report catalogues and describes the model assumptions, computational methodology, parameter estimation techniques, model source code, and forecast results generated by the model. This document serves three purposes. First, it is a reference document providing a detailed description of TRAN for model analysts, users, and the public. Second, this report meets the legal requirements of the Energy Information Administration (EIA) to provide adequate documentation in support of its statistical and forecast reports (Public Law 93-275, 57(b)(1)). Third, it permits continuity in model development by providing documentation from which energy analysts can undertake model enhancements, data updates, and parameter refinements.

  4. Dynamic modeling, simulation and control of energy generation

    CERN Document Server

    Vepa, Ranjan

    2013-01-01

    This book addresses the core issues involved in the dynamic modeling, simulation and control of a selection of energy systems such as gas turbines, wind turbines, fuel cells and batteries. The principles of modeling and control could be applied to other non-convention methods of energy generation such as solar energy and wave energy.A central feature of Dynamic Modeling, Simulation and Control of Energy Generation is that it brings together diverse topics in thermodynamics, fluid mechanics, heat transfer, electro-chemistry, electrical networks and electrical machines and focuses on their appli

  5. The difference between energy consumption and energy cost: Modelling energy tariff structures for water resource recovery facilities.

    Science.gov (United States)

    Aymerich, I; Rieger, L; Sobhani, R; Rosso, D; Corominas, Ll

    2015-09-15

    The objective of this paper is to demonstrate the importance of incorporating more realistic energy cost models (based on current energy tariff structures) into existing water resource recovery facilities (WRRFs) process models when evaluating technologies and cost-saving control strategies. In this paper, we first introduce a systematic framework to model energy usage at WRRFs and a generalized structure to describe energy tariffs including the most common billing terms. Secondly, this paper introduces a detailed energy cost model based on a Spanish energy tariff structure coupled with a WRRF process model to evaluate several control strategies and provide insights into the selection of the contracted power structure. The results for a 1-year evaluation on a 115,000 population-equivalent WRRF showed monthly cost differences ranging from 7 to 30% when comparing the detailed energy cost model to an average energy price. The evaluation of different aeration control strategies also showed that using average energy prices and neglecting energy tariff structures may lead to biased conclusions when selecting operating strategies or comparing technologies or equipment. The proposed framework demonstrated that for cost minimization, control strategies should be paired with a specific optimal contracted power. Hence, the design of operational and control strategies must take into account the local energy tariff. Copyright © 2015 Elsevier Ltd. All rights reserved.

  6. Quantifying the geopolitical dimension of energy risks: A tool for energy modelling and planning

    International Nuclear Information System (INIS)

    Muñoz, Beatriz; García-Verdugo, Javier; San-Martín, Enrique

    2015-01-01

    Energy risk and security are topical issues in energy analysis and policy. However, the quantitative analysis of energy risk presents significant methodological difficulties, especially when dealing with certain of its more qualitative dimensions. The aim of this paper is to quantitatively estimate the geopolitical risk of energy supply with the help of a multivariate statistical technique, factor analysis. Four partial energy risk factors were computed for 122 countries, which were subsequently aggregated to form the composite GESRI (Geopolitical Energy Supply Risk Index). The results demonstrate that advanced economies present a lower level of geopolitical energy risk, especially countries with energy resources, while less-developed countries register higher levels of risk regardless of their energy production. Although this indicator is computed for countries, it can be aggregated for regions or corridors, and it could also be applied to model and scenario building. The different uses of the GESRI could eventually lead to practical implications in the energy policy field, as well as in the energy planning and energy management areas. - Highlights: • We quantitatively estimate the multidimensional geopolitical risk of energy supply. • Factor analysis was used to reveal energy risk, a variable not directly observable. • Advanced economies with energy resources present the lowest level of energy risk. • Less-developed countries obtain high risk values even when they are energy producers. • The proposed index can be used for energy planning and energy management purposes

  7. Energy demand modelling: pointing out alternative energy sources. The example of industry in OECD countries

    International Nuclear Information System (INIS)

    Renou, P.

    1992-01-01

    This thesis studies energy demand and alternative energy sources in OECD countries. In the first part, the principle models usually used for energy demand modelling. In the second part, the author studies the flexible functional forms (translog, generalized Leontief, generalized quadratic, Fourier) to obtain an estimation of the production function. In the third part, several examples are given, chosen in seven countries (Usa, Japan, Federal Republic of Germany, France, United Kingdom, Italy, Canada). Energy systems analysis in these countries, can help to choose models and gives informations on alternative energies. 246 refs., 24 figs., 27 tabs

  8. UK energy policy ambition and UK energy modelling-fit for purpose?

    International Nuclear Information System (INIS)

    Strachan, Neil

    2011-01-01

    Aiming to lead amongst other G20 countries, the UK government has classified the twin energy policy priorities of decarbonisation and security of supply as a 'centennial challenge'. This viewpoint discusses the UK's capacity for energy modelling and scenario building as a critical underpinning of iterative decision making to meet these policy ambitions. From a nadir, over the last decade UK modelling expertise has been steadily built up. However extreme challenges remain in the level and consistency of funding of core model teams - critical to ensure a full scope of energy model types and hence insights, and in developing new state-of-the-art models to address evolving uncertainties. Meeting this challenge will facilitate a broad scope of types and geographical scale of UK's analytical tools to responsively deliver the evidence base for a range of public and private sector decision makers, and ensure that the UK contributes to global efforts to advance the field of energy-economic modelling. - Research highlights: → Energy modelling capacity is a critical underpinning for iterative energy policy making. → Full scope of energy models and analytical approaches is required. → Extreme challenges remain in consistent and sustainable funding of energy modelling teams. → National governments that lead in global energy policy also need to invest in modelling capacity.

  9. Modelling renewable energy economy in Ghana with autometrics

    International Nuclear Information System (INIS)

    Ackah, Ishmael; Asomani, Mcomari

    2015-01-01

    Renewable energy consumption has been identified as a potential solution to the intermittent power supply in Ghana. Recently, a Renewable Energy Act has been passed which has a target of 10% of renewable energy component in Ghana's energy mix by 2020. Whilst effort is been made to enhance supply through feed in tariffs, education and tax reduction on renewable energy related equipment, there is the need to understand the drivers of renewable energy demand. In this study, the general unrestricted model through Autometrics is used to estimate the determinants of renewable energy demand in Ghana. The results indicate that both economic factors and non-economic affect the demand for renewable energy. In addition, the underlying energy demand trend exhibits energy using behaviour. The study recommends that economic factors such as consumer subsidies should be considered when promoting renewable energy demand.

  10. Modelling renewable energy economy in Ghana with autometrics

    Energy Technology Data Exchange (ETDEWEB)

    Ackah, Ishmael; Asomani, Mcomari [Africa Centre for Energy Policy, Accra (Ghana); Kwame Nkrumah Univ. of Science and Technology, Kumasi (Ghana)

    2015-04-15

    Renewable energy consumption has been identified as a potential solution to the intermittent power supply in Ghana. Recently, a Renewable Energy Act has been passed which has a target of 10% of renewable energy component in Ghana's energy mix by 2020. Whilst effort is been made to enhance supply through feed in tariffs, education and tax reduction on renewable energy related equipment, there is the need to understand the drivers of renewable energy demand. In this study, the general unrestricted model through Autometrics is used to estimate the determinants of renewable energy demand in Ghana. The results indicate that both economic factors and non-economic affect the demand for renewable energy. In addition, the underlying energy demand trend exhibits energy using behaviour. The study recommends that economic factors such as consumer subsidies should be considered when promoting renewable energy demand.

  11. Energy Resilience Modeling for Smart Houses

    NARCIS (Netherlands)

    Ghasemieh, Hamed; Haverkort, Boudewijn R.H.M.; Jongerden, M.R.; Remke, Anne Katharina Ingrid

    The use of renewable energy in houses and neighbourhoods is very much governed by national legislation and has recently led to enormous changes in the energy market and poses a serious threat to the stability of the grid at peak production times. One of the approaches towards a more balanced grid

  12. MODELING SIMULATION AND PERFORMANCE STUDY OF GRIDCONNECTED PHOTOVOLTAIC ENERGY SYSTEM

    OpenAIRE

    Nagendra K; Karthik J; Keerthi Rao C; Kumar Raja Pemmadi

    2017-01-01

    This paper presents Modeling Simulation of grid connected Photovoltaic Energy System and performance study using MATLAB/Simulink. The Photovoltaic energy system is considered in three main parts PV Model, Power conditioning System and Grid interface. The Photovoltaic Model is inter-connected with grid through full scale power electronic devices. The simulation is conducted on the PV energy system at normal temperature and at constant load by using MATLAB.

  13. Model of sustainable development of energy system, case of Hamedan

    International Nuclear Information System (INIS)

    Sahabmanesh, Aref; Saboohi, Yadollah

    2017-01-01

    Sustainable economic growth and improvement of the social welfare depend upon the sufficient supply of energy resources, while the utilization of energy resources is one of the main factors of environmental degradation. This research is involved with development of a sustainable energy system model and a new method for sustainability assessment. This model represents the flow of energy from primary resources through processing, conversion, and end-use technologies in an optimization framework where the useful energy demand in various social and economic sectors is met. The impact of energy supply and consumption chain on the environment at each level of energy system is also embedded in the model structure. A multi-criteria analysis of changes is then applied and sustainable development indices of the whole system are concluded. Finally, effects of the energy subsidy policy and high economic growth rate on sustainability of the energy system in three scenarios are analyzed. Results demonstrate that energy subsidy decelerates the improvement rate of the total sustainability index. Also, when a high economic growth is accompanied with the energy subsidy this index reduces considerably. Results show that how penetration of renewable energy potentials changes the sustainability situation of energy systems. - Highlights: • Developing a new model for sustainable energy systems. • Presenting a new method for sustainability assessment of energy systems. • Optimizing the energy flow and capacity expansion of Hamedan energy system. • Utilizing an MCDA approach to obtain sustainability indices of the whole system. • Analysis of energy subsidy and high economic growth on energy sustainability.

  14. Visual prosthesis wireless energy transfer system optimal modeling.

    Science.gov (United States)

    Li, Xueping; Yang, Yuan; Gao, Yong

    2014-01-16

    Wireless energy transfer system is an effective way to solve the visual prosthesis energy supply problems, theoretical modeling of the system is the prerequisite to do optimal energy transfer system design. On the basis of the ideal model of the wireless energy transfer system, according to visual prosthesis application condition, the system modeling is optimized. During the optimal modeling, taking planar spiral coils as the coupling devices between energy transmitter and receiver, the effect of the parasitic capacitance of the transfer coil is considered, and especially the concept of biological capacitance is proposed to consider the influence of biological tissue on the energy transfer efficiency, resulting in the optimal modeling's more accuracy for the actual application. The simulation data of the optimal model in this paper is compared with that of the previous ideal model, the results show that under high frequency condition, the parasitic capacitance of inductance and biological capacitance considered in the optimal model could have great impact on the wireless energy transfer system. The further comparison with the experimental data verifies the validity and accuracy of the optimal model proposed in this paper. The optimal model proposed in this paper has a higher theoretical guiding significance for the wireless energy transfer system's further research, and provide a more precise model reference for solving the power supply problem in visual prosthesis clinical application.

  15. Technology assessment in energy landscapes. Agent-based modeling of energy conflicts

    International Nuclear Information System (INIS)

    Scheffran, Juergen; Link, P. Michael; Shaaban, Mostafa; Suesser, Diana

    2017-01-01

    The risks and conflicts of the fossil-nuclear age are in contrast to the effects of renewable energies which appear in a largely positive light. However, the transformation towards a low-carbon energy supply creates new energy landscapes with a high demand for suitable land areas - which may also provoke energy conflicts. Technology assessment can contribute to reducing such energy conflicts and increasing public acceptance by using spatial agent-based models that represent dynamic decisions and interactions of stakeholders regarding energy alternatives and land-use options. Northern Germany serves as a case study region where farmers and communities are local actors of the energy transition.

  16. Net energy analysis in a Ramsey–Hotelling growth model

    International Nuclear Information System (INIS)

    Macías, Arturo; Matilla-García, Mariano

    2015-01-01

    This article presents a dynamic growth model with energy as an input in the production function. The available stock of energy resources is ordered by a quality parameter based on energy accounting: the “Energy Return on Energy Invested” (EROI). In our knowledge this is the first paper where EROI fits in a neoclassical growth model (with individual utility maximization and market equilibrium), establishing the economic use of “net energy analysis” on a firmer theoretical ground. All necessary concepts to link neoclassical economics and EROI are discussed before their use in the model, and a comparative static analysis of the steady states of a simplified version of the model is presented. - Highlights: • A neoclassical growth model with EROI (“Energy Return on Energy Invested”) is shown • All concepts linking neoclassical economics and net energy analysis are discussed • Any EROI decline can be compensated increasing gross activity in the energy sector. • The economic impact of EROI depends on some non-energy cost in the energy sector. • Comparative steady-state statics for different EROI levels is performed and discussed. • Policy implications are suggested.

  17. Model documentation Natural Gas Transmission and Distribution Model of the National Energy Modeling System. Volume 1

    International Nuclear Information System (INIS)

    1996-01-01

    The Natural Gas Transmission and Distribution Model (NGTDM) of the National Energy Modeling System is developed and maintained by the Energy Information Administration (EIA), Office of Integrated Analysis and Forecasting. This report documents the archived version of the NGTDM that was used to produce the natural gas forecasts presented in the Annual Energy Outlook 1996, (DOE/EIA-0383(96)). The purpose of this report is to provide a reference document for model analysts, users, and the public that defines the objectives of the model, describes its basic approach, and provides detail on the methodology employed. Previously this report represented Volume I of a two-volume set. Volume II reported on model performance, detailing convergence criteria and properties, results of sensitivity testing, comparison of model outputs with the literature and/or other model results, and major unresolved issues

  18. Model documentation Natural Gas Transmission and Distribution Model of the National Energy Modeling System. Volume 1

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1996-02-26

    The Natural Gas Transmission and Distribution Model (NGTDM) of the National Energy Modeling System is developed and maintained by the Energy Information Administration (EIA), Office of Integrated Analysis and Forecasting. This report documents the archived version of the NGTDM that was used to produce the natural gas forecasts presented in the Annual Energy Outlook 1996, (DOE/EIA-0383(96)). The purpose of this report is to provide a reference document for model analysts, users, and the public that defines the objectives of the model, describes its basic approach, and provides detail on the methodology employed. Previously this report represented Volume I of a two-volume set. Volume II reported on model performance, detailing convergence criteria and properties, results of sensitivity testing, comparison of model outputs with the literature and/or other model results, and major unresolved issues.

  19. Rogeaulito: a world energy scenario modeling tool for transparent energy system thinking

    Directory of Open Access Journals (Sweden)

    Léo eBenichou

    2014-01-01

    Full Text Available Rogeaulito is a world energy model for scenario building developed by the European think tank The Shift Project. It’s a tool to explore world energy choices from a very long-term and systematic perspective. As a key feature and novelty it computes energy supply and demand independently from each other revealing potentially missing energy supply by 2100. It is further simple to use, didactic and open source. As such, it targets a broad user group and advocates for reproducibility and transparency in scenario modeling as well as model-based learning. Rogeaulito applies an engineering approach using disaggregated data in a spreadsheet model.

  20. Rogeaulito: A World Energy Scenario Modeling Tool for Transparent Energy System Thinking

    International Nuclear Information System (INIS)

    Benichou, Léo; Mayr, Sebastian

    2014-01-01

    Rogeaulito is a world energy model for scenario building developed by the European think tank The Shift Project. It’s a tool to explore world energy choices from a very long-term and systematic perspective. As a key feature and novelty it computes energy supply and demand independently from each other revealing potentially missing energy supply by 2100. It is further simple to use, didactic, and open source. As such, it targets a broad user group and advocates for reproducibility and transparency in scenario modeling as well as model-based learning. Rogeaulito applies an engineering approach using disaggregated data in a spreadsheet model.

  1. Rogeaulito: A World Energy Scenario Modeling Tool for Transparent Energy System Thinking

    Energy Technology Data Exchange (ETDEWEB)

    Benichou, Léo, E-mail: leo.benichou@theshiftproject.org [The Shift Project, Paris (France); Mayr, Sebastian, E-mail: communication@theshiftproject.org [Paris School of International Affairs, Sciences Po., Paris (France)

    2014-01-13

    Rogeaulito is a world energy model for scenario building developed by the European think tank The Shift Project. It’s a tool to explore world energy choices from a very long-term and systematic perspective. As a key feature and novelty it computes energy supply and demand independently from each other revealing potentially missing energy supply by 2100. It is further simple to use, didactic, and open source. As such, it targets a broad user group and advocates for reproducibility and transparency in scenario modeling as well as model-based learning. Rogeaulito applies an engineering approach using disaggregated data in a spreadsheet model.

  2. Developing an Energy Performance Modeling Startup Kit

    Energy Technology Data Exchange (ETDEWEB)

    Wood, A.

    2012-10-01

    In 2011, the NAHB Research Center began the first part of the multi-year effort by assessing the needs and motivations of residential remodelers regarding energy performance remodeling. The scope is multifaceted - all perspectives will be sought related to remodeling firms ranging in size from small-scale, sole proprietor to national. This will allow the Research Center to gain a deeper understanding of the remodeling and energy retrofit business and the needs of contractors when offering energy upgrade services. To determine the gaps and the motivation for energy performance remodeling, the NAHB Research Center conducted (1) an initial series of focus groups with remodelers at the 2011 International Builders' Show, (2) a second series of focus groups with remodelers at the NAHB Research Center in conjunction with the NAHB Spring Board meeting in DC, and (3) quantitative market research with remodelers based on the findings from the focus groups. The goal was threefold, to: Understand the current remodeling industry and the role of energy efficiency; Identify the gaps and barriers to adding energy efficiency into remodeling; and Quantify and prioritize the support needs of professional remodelers to increase sales and projects involving improving home energy efficiency. This report outlines all three of these tasks with remodelers.

  3. Model documentation: Natural Gas Transmission and Distribution Model of the National Energy Modeling System; Volume 1

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1994-02-24

    The Natural Gas Transmission and Distribution Model (NGTDM) is a component of the National Energy Modeling System (NEMS) used to represent the domestic natural gas transmission and distribution system. NEMS is the third in a series of computer-based, midterm energy modeling systems used since 1974 by the Energy Information Administration (EIA) and its predecessor, the Federal Energy Administration, to analyze domestic energy-economy markets and develop projections. This report documents the archived version of NGTDM that was used to produce the natural gas forecasts used in support of the Annual Energy Outlook 1994, DOE/EIA-0383(94). The purpose of this report is to provide a reference document for model analysts, users, and the public that defines the objectives of the model, describes its basic design, provides detail on the methodology employed, and describes the model inputs, outputs, and key assumptions. It is intended to fulfill the legal obligation of the EIA to provide adequate documentation in support of its models (Public Law 94-385, Section 57.b.2). This report represents Volume 1 of a two-volume set. (Volume 2 will report on model performance, detailing convergence criteria and properties, results of sensitivity testing, comparison of model outputs with the literature and/or other model results, and major unresolved issues.) Subsequent chapters of this report provide: (1) an overview of the NGTDM (Chapter 2); (2) a description of the interface between the National Energy Modeling System (NEMS) and the NGTDM (Chapter 3); (3) an overview of the solution methodology of the NGTDM (Chapter 4); (4) the solution methodology for the Annual Flow Module (Chapter 5); (5) the solution methodology for the Distributor Tariff Module (Chapter 6); (6) the solution methodology for the Capacity Expansion Module (Chapter 7); (7) the solution methodology for the Pipeline Tariff Module (Chapter 8); and (8) a description of model assumptions, inputs, and outputs (Chapter 9).

  4. Renewable Energy and Efficiency Modeling Analysis Partnership (REMAP): An Analysis of How Different Energy Models Addressed a Common High Renewable Energy Penetration Scenario in 2025

    Energy Technology Data Exchange (ETDEWEB)

    Blair, N.; Jenkin, T.; Milford, J.; Short, W.; Sullivan, P.; Evans, D.; Lieberman, E.; Goldstein, G.; Wright, E.; Jayaraman, K. R.; Venkatesh, B.; Kleiman, G.; Namovicz, C.; Smith, B.; Palmer, K.; Wiser, R.; Wood, F.

    2009-09-01

    Energy system modeling can be intentionally or unintentionally misused by decision-makers. This report describes how both can be minimized through careful use of models and thorough understanding of their underlying approaches and assumptions. The analysis summarized here assesses the impact that model and data choices have on forecasting energy systems by comparing seven different electric-sector models. This analysis was coordinated by the Renewable Energy and Efficiency Modeling Analysis Partnership (REMAP), a collaboration among governmental, academic, and nongovernmental participants.

  5. Solvation of the electron in alcohols studied using the Argonne picosecond pulse radiolysis system

    International Nuclear Information System (INIS)

    Jonah, C.D.; Kenney-Wallace, G.A.

    1979-01-01

    With a stroboscopic pulse radiolysis system, it is possible to measure the reactions of solvated electrons and dry electrons and the solvation time of electrons in alcohols from 20 psec to 350 psec. The solvation in alcohol and alcohol-alkane solutions is a complex process which depends on the microscopic structure of the fluid, so that the studies of solvation in alcohols as a function of temperature or as a function of the concentration of the alcohols must take into account the structure of the fluid being studied. The relaxation processes may not be dominant at low temperature. However, in room temperature alcohols, pre-existing traps are the dominant means of electron trapping. The extrapolation to water may be reasonable since water and alcohols both give similar final species. To obtain such idea of the solvation process in alcohols, the change of the absorption of electrons at 500 nm was measured. At very low concentration of alcohols in alkanes, electrons form a complex with a cluster of alcohol molecules, and the most probable size of this cluster is two alcohols (C 4 , C 10 ). The species formed is not solvated electrons, since the characteristic spectrum of solvated electrons is absent, and the conductivity of the species is far above that of solvated electrons. (Yamashita, S.)

  6. Molecular dynamics study of the solvation of an alpha-helical transmembrane peptide by DMSO

    NARCIS (Netherlands)

    Duarte, A.M.; Mierlo, van C.P.M.; Hemminga, M.A.

    2008-01-01

    10-ns molecular dynamics study of the solvation of a hydrophobic transmembrane helical peptide in dimethyl sulfoxide (DMSO) is presented. The objective is to analyze how this aprotic polar solvent is able to solvate three groups of amino acid residues (i.e., polar, apolar, and charged) that are

  7. Studies of base pair sequence effects on DNA solvation based on all

    Indian Academy of Sciences (India)

    Detailed analyses of the sequence-dependent solvation and ion atmosphere of DNA are presented based on molecular dynamics (MD) simulations on all the 136 unique tetranucleotide steps obtained by the ABC consortium using the AMBER suite of programs. Significant sequence effects on solvation and ion localization ...

  8. Competitive solvation of (bis)(trifluoromethanesulfonyl)imide anion by acetonitrile and water

    DEFF Research Database (Denmark)

    Chaban, Vitaly

    2014-01-01

    Competitive solvation of an ion by two or more solvents is one of the key phenomena determining the identity of our world. Solvation in polar solvents frequently originates from non-additive non-covalent interactions. Pre-parametrized potentials poorly capture these interactions, unless the force...

  9. Time-dependent friction and solvation time correlation function

    International Nuclear Information System (INIS)

    Samanta, Alok; Ali, Sk Musharaf; Ghosh, Swapan K

    2005-01-01

    We have derived a new relation between the time-dependent friction and solvation time correlation function (STCF) for non-polar fluids. The friction values calculated using this relation and simulation results on STCF for a Lennard-Jones fluid are shown to have excellent agreement with the same obtained through mode-coupling theory. Also derived is a relation between the time-dependent dielectric friction and STCF for polar fluids. Routes are thus provided to obtain the time-dependent friction (non-polar as well as dielectric) from an experimentally measured quantity like STCF, even if the interparticle interaction potential is not known

  10. Equilibrium and nonequilibrium solvation and solute electronic structure

    International Nuclear Information System (INIS)

    Kim, H.J.; Hynes, J.T.

    1990-01-01

    When a molecular solute is immersed in a polar and polarizable solvent, the electronic wave function of the solute system is altered compared to its vacuum value; the solute electronic structure is thus solvent-dependent. Further, the wave function will be altered depending upon whether the polarization of the solvent is or is not in equilibrium with the solute charge distribution. More precisely, while the solvent electronic polarization should be in equilibrium with the solute electronic wave function, the much more sluggish solvent orientational polarization need not be. We call this last situation non-equilibrium solvation. We outline a nonlinear Schroedinger equation approach to these issues

  11. Electrochemical redox reactions in solvated silica sol-gel glass

    International Nuclear Information System (INIS)

    Opallo, M.

    2002-01-01

    The studies of electrochemical redox reactions in solvated silica sol-gel glass were reviewed. The methodology of the experiments with emphasis on the direct preparation of the solid electrolyte and the application ultra microelectrodes was described. Generally, the level of the electrochemical signal is not much below that observed in liquid electrolyte. The current depends on time elapsed after gelation, namely the longer time, the smaller current. The differences between electrochemical behaviour of the redox couples in monoliths and thin layers were described. (author)

  12. Modelling of Graphene Nanoribbon Fermi Energy

    International Nuclear Information System (INIS)

    Johari, Z.; Ahmadi, M.T.; Chek, D.C.Y.; Amin, N.A.; Ismail, R.

    2010-01-01

    Graphene nano ribbon (GNR) is a promising alternative to carbon nano tube (CNT) to overcome the chirality challenge as a nano scale device channel. Due to the one-dimensional behavior of plane GNR, the carrier statistic study is attractive. Research works have been done on carrier statistic study of GNR especially in the parabolic part of the band structure using Boltzmann approximation (nondegenerate regime). Based on the quantum confinement effect, we have improved the fundamental study in degenerate regime for both the parabolic and non parabolic parts of GNR band energy. Our results demonstrate that the band energy of GNR near to the minimum band energy is parabolic. In this part of the band structure, the Fermi-Dirac integrals are sufficient for the carrier concentration study. The Fermi energy showed the temperature-dependent behavior similar to any other one-dimensional device in nondegenerate regime. However in the degenerate regime, the normalized Fermi energy with respect to the band edge is a function of carrier concentration. The numerical solution of Fermi-Dirac integrals for non parabolic region, which is away from the minimum energy band structure of GNR, is also presented.

  13. Forecast of useful energy for the TIMES-Norway model

    International Nuclear Information System (INIS)

    Rosenberg, Eva

    2012-01-01

    A regional forecast of useful energy demand in seven Norwegian regions is calculated based on an earlier work with a national forecast. This forecast will be input to the energy system model TIMES-Norway and analyses will result in forecasts of energy use of different energy carriers with varying external conditions (not included in this report). The forecast presented here describes the methodology used and the resulting forecast of useful energy. lt is based on information of the long-term development of the economy by the Ministry of Finance, projections of population growths from Statistics Norway and several other studies. The definition of a forecast of useful energy demand is not absolute, but depends on the purpose. One has to be careful not to include parts that are a part of the energy system model, such as energy efficiency measures. In the forecast presented here the influence of new building regulations and the prohibition of production of incandescent light bulbs in EU etc. are included. Other energy efficiency measures such as energy management, heat pumps, tightening of leaks etc. are modelled as technologies to invest in and are included in the TIMES-Norway model. The elasticity between different energy carriers are handled by the TIMES-Norway model and some elasticity is also included as the possibility to invest in energy efficiency measures. The forecast results in an increase of the total useful energy from 2006 to 2050 by 18 o/o. The growth is expected to be highest in the regions South and East. The industry remains at a constant level in the base case and increased or reduced energy demand is analysed as different scenarios with the TIMES-Norway model. The most important driver is the population growth. Together with the assumptions made it results in increased useful energy demand in the household and service sectors of 25 o/o and 57 % respectively.(au)

  14. Forecast of useful energy for the TIMES-Norway model

    Energy Technology Data Exchange (ETDEWEB)

    Rosenberg, Eva

    2012-07-25

    A regional forecast of useful energy demand in seven Norwegian regions is calculated based on an earlier work with a national forecast. This forecast will be input to the energy system model TIMES-Norway and analyses will result in forecasts of energy use of different energy carriers with varying external conditions (not included in this report). The forecast presented here describes the methodology used and the resulting forecast of useful energy. lt is based on information of the long-term development of the economy by the Ministry of Finance, projections of population growths from Statistics Norway and several other studies. The definition of a forecast of useful energy demand is not absolute, but depends on the purpose. One has to be careful not to include parts that are a part of the energy system model, such as energy efficiency measures. In the forecast presented here the influence of new building regulations and the prohibition of production of incandescent light bulbs in EU etc. are included. Other energy efficiency measures such as energy management, heat pumps, tightening of leaks etc. are modelled as technologies to invest in and are included in the TIMES-Norway model. The elasticity between different energy carriers are handled by the TIMES-Norway model and some elasticity is also included as the possibility to invest in energy efficiency measures. The forecast results in an increase of the total useful energy from 2006 to 2050 by 18 o/o. The growth is expected to be highest in the regions South and East. The industry remains at a constant level in the base case and increased or reduced energy demand is analysed as different scenarios with the TIMES-Norway model. The most important driver is the population growth. Together with the assumptions made it results in increased useful energy demand in the household and service sectors of 25 o/o and 57 % respectively.(au)

  15. Thermodynamics of DL-alanine solvation in water-dimethylsulfoxide mixtures at 298.15 K

    Science.gov (United States)

    Roy, S.; Mahali, K.; Mondal, S.; Dolui, B. K.

    2015-04-01

    In this study we mainly discuss the transfer Gibbs free energy Δ G {/t 0}( i) and Δ S {/t 0}( i)entropy of DL-alanine at 298.15 K and consequently the involved chemical transfer free energy (Δ G {/t,ch 0}( i)) and entropy ( TΔ S {/t,ch 0}( i)) in aqueous mixtures of dimethylsulfoxide are discussed to clarify the solvation chemistry of DL-alanine. For the evaluation of these energy terms, solubility of this amino acid has been measured by formol titrimetry at five equidistant temperatures i.e., from 288.15 to 308.15 K in different composition of this mixed solvent system. The various solvent parameters as well as thermodynamic parameters like molar volume, density, dipole moment and solvent diameter of this solvent system have also been reported here. The chemical effects of the transfer Gibbs energies (Δ G {/t,ch 0}( i)) and entropies of transfer ( TΔ S {/t,ch 0}( i)) have been obtained after elimination of cavity effect and dipole-dipole interaction effects from the total transfer energies. Here the chemical contribution of transfer energetics of DL-alanine is mainly guided by the composite effects of increased dispersion interaction, basicity effect and decreased acidity, hydrogen bonding effects, hydrophilic hydration and hydrophobic hydration of aqueous DMSO mixtures as compared to that of reference solvent, water.

  16. Modelling energy expenditure of a brick layer at various postures ...

    African Journals Online (AJOL)

    Energy utilisation at work in the labour-intensive building industry is of prime importance to contractors who match people to jobs. This paper provides an insight into modelling energy expenditure in a specific task, namely brick laying in various postures. It therefore takes previous “generic” biomechanical-energy prediction ...

  17. General Business Model Patterns for Local Energy Management Concepts

    Energy Technology Data Exchange (ETDEWEB)

    Facchinetti, Emanuele, E-mail: emanuele.facchinetti@hslu.ch; Sulzer, Sabine [Lucerne Competence Center for Energy Research, Lucerne University of Applied Science and Arts, Horw (Switzerland)

    2016-03-03

    The transition toward a more sustainable global energy system, significantly relying on renewable energies and decentralized energy systems, requires a deep reorganization of the energy sector. The way how energy services are generated, delivered, and traded is expected to be very different in the coming years. Business model innovation is recognized as a key driver for the successful implementation of the energy turnaround. This work contributes to this topic by introducing a heuristic methodology easing the identification of general business model patterns best suited for Local Energy Management concepts such as Energy Hubs. A conceptual framework characterizing the Local Energy Management business model solution space is developed. Three reference business model patterns providing orientation across the defined solution space are identified, analyzed, and compared. Through a market review, a number of successfully implemented innovative business models have been analyzed and allocated within the defined solution space. The outcomes of this work offer to potential stakeholders a starting point and guidelines for the business model innovation process, as well as insights for policy makers on challenges and opportunities related to Local Energy Management concepts.

  18. General Business Model Patterns for Local Energy Management Concepts

    International Nuclear Information System (INIS)

    Facchinetti, Emanuele; Sulzer, Sabine

    2016-01-01

    The transition toward a more sustainable global energy system, significantly relying on renewable energies and decentralized energy systems, requires a deep reorganization of the energy sector. The way how energy services are generated, delivered, and traded is expected to be very different in the coming years. Business model innovation is recognized as a key driver for the successful implementation of the energy turnaround. This work contributes to this topic by introducing a heuristic methodology easing the identification of general business model patterns best suited for Local Energy Management concepts such as Energy Hubs. A conceptual framework characterizing the Local Energy Management business model solution space is developed. Three reference business model patterns providing orientation across the defined solution space are identified, analyzed, and compared. Through a market review, a number of successfully implemented innovative business models have been analyzed and allocated within the defined solution space. The outcomes of this work offer to potential stakeholders a starting point and guidelines for the business model innovation process, as well as insights for policy makers on challenges and opportunities related to Local Energy Management concepts.

  19. Inflation via logarithmic entropy-corrected holographic dark energy model

    Energy Technology Data Exchange (ETDEWEB)

    Darabi, F.; Felegary, F. [Azarbaijan Shahid Madani University, Department of Physics, Tabriz (Iran, Islamic Republic of); Setare, M.R. [University of Kurdistan, Department of Science, Bijar (Iran, Islamic Republic of)

    2016-12-15

    We study the inflation in terms of the logarithmic entropy-corrected holographic dark energy (LECHDE) model with future event horizon, particle horizon, and Hubble horizon cut-offs, and we compare the results with those obtained in the study of inflation by the holographic dark energy HDE model. In comparison, the spectrum of primordial scalar power spectrum in the LECHDE model becomes redder than the spectrum in the HDE model. Moreover, the consistency with the observational data in the LECHDE model