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Sample records for intermolecular interaction energies

  1. The same number of optimized parameters scheme for determining intermolecular interaction energies

    Kristensen, Kasper; Ettenhuber, Patrick; Eriksen, Janus Juul;

    2015-01-01

    We propose the Same Number Of Optimized Parameters (SNOOP) scheme as an alternative to the counterpoise method for treating basis set superposition errors in calculations of intermolecular interaction energies. The key point of the SNOOP scheme is to enforce that the number of optimized wave...

  2. Perturbation analyses of intermolecular interactions

    Koyama, Yohei M.; Kobayashi, Tetsuya J.; Ueda, Hiroki R.

    2011-08-01

    Conformational fluctuations of a protein molecule are important to its function, and it is known that environmental molecules, such as water molecules, ions, and ligand molecules, significantly affect the function by changing the conformational fluctuations. However, it is difficult to systematically understand the role of environmental molecules because intermolecular interactions related to the conformational fluctuations are complicated. To identify important intermolecular interactions with regard to the conformational fluctuations, we develop herein (i) distance-independent and (ii) distance-dependent perturbation analyses of the intermolecular interactions. We show that these perturbation analyses can be realized by performing (i) a principal component analysis using conditional expectations of truncated and shifted intermolecular potential energy terms and (ii) a functional principal component analysis using products of intermolecular forces and conditional cumulative densities. We refer to these analyses as intermolecular perturbation analysis (IPA) and distance-dependent intermolecular perturbation analysis (DIPA), respectively. For comparison of the IPA and the DIPA, we apply them to the alanine dipeptide isomerization in explicit water. Although the first IPA principal components discriminate two states (the α state and PPII (polyproline II) + β states) for larger cutoff length, the separation between the PPII state and the β state is unclear in the second IPA principal components. On the other hand, in the large cutoff value, DIPA eigenvalues converge faster than that for IPA and the top two DIPA principal components clearly identify the three states. By using the DIPA biplot, the contributions of the dipeptide-water interactions to each state are analyzed systematically. Since the DIPA improves the state identification and the convergence rate with retaining distance information, we conclude that the DIPA is a more practical method compared with the

  3. Intermolecular Interactions at high pressure

    Eikeland, Espen Zink

    2016-01-01

    In this project high-pressure single crystal X-ray diffraction has been combined with quantitative energy calculations to probe the energy landscape of three hydroquinone clathrates enclosing different guest molecules. The simplicity of the hydroquinone clathrate structures together with their st......In this project high-pressure single crystal X-ray diffraction has been combined with quantitative energy calculations to probe the energy landscape of three hydroquinone clathrates enclosing different guest molecules. The simplicity of the hydroquinone clathrate structures together....... High-pressure crystallography is the perfect method for studying intermolecular interactions, by forcing the molecules closer together. In all three studied hydroquinone clathrates, new pressure induced phase transitions have been discovered using a mixture of pentane and isopentane as the pressure...... transmitting medium. Through careful structural analysis combined with theoretical calculations, the structures of all the new high-pressure phases identified herein were determined. In the hydroquinone - methanol and hydroquinone - acetonitrile clathrate structures the phase transitions break the host...

  4. An Efficient Method to Evaluate Intermolecular Interaction Energies in Large Systems Using Overlapping Multicenter ONIOM and the Fragment Molecular Orbital Method

    Asada, Naoya; Fedorov, Dmitri G.; Kitaura, Kazuo; Nakanishi, Isao; Merz, Kenneth M.

    2012-01-01

    We propose an approach based on the overlapping multicenter ONIOM to evaluate intermolecular interaction energies in large systems and demonstrate its accuracy on several representative systems in the complete basis set limit at the MP2 and CCSD(T) level of theory. In the application to the intermolecular interaction energy between insulin dimer and 4′-hydroxyacetanilide at the MP2/CBS level, we use the fragment molecular orbital method for the calculation of the entire complex assigned to the lowest layer in three-layer ONIOM. The developed method is shown to be efficient and accurate in the evaluation of the protein-ligand interaction energies. PMID:23050059

  5. Explicitly correlated intermolecular distances and interaction energies of hydrogen bonded complexes

    Lane, Joseph R; Kjærgaard, Henrik G

    2009-01-01

    We have optimized the lowest energy structures and calculated interaction energies for the H(2)O-H(2)O, H(2)O-H(2)S, H(2)O-NH(3), and H(2)O-PH(3) dimers with the recently developed explicitly correlated CCSD(T)-F12 methods and the associated VXZ-F12 (where X = D,T,Q) basis sets. For a given...

  6. He-, Ne-, and Ar-phosgene intermolecular potential energy surfaces

    Munteanu, Cristian R.; Henriksen, Christian; Felker, Peter M.;

    2013-01-01

    Using the CCSD(T) model, we evaluated the intermolecular potential energy surfaces of the He-, Ne-, and Ar-phosgene complexes. We considered a representative number of intermolecular geometries for which we calculated the corresponding interaction energies with the augmented (He complex) and double...

  7. Probing intermolecular protein-protein interactions in the calcium-sensing receptor homodimer using bioluminescence resonance energy transfer (BRET)

    Jensen, Anders A.; Hansen, Jakob L; Sheikh, Søren P

    2002-01-01

    -induced intermolecular movements in the CaR homodimer using the new bioluminescence resonance energy transfer technique, BRET2, which is based on the transference of energy from Renilla luciferase (Rluc) to the green fluorescent protein mutant GFP2. We tagged CaR with Rluc and GFP2 at different intracellular locations...

  8. Characterizing the Polymer:Fullerene Intermolecular Interactions

    Sweetnam, Sean

    2016-02-02

    Polymer:fullerene solar cells depend heavily on the electronic coupling of the polymer and fullerene molecular species from which they are composed. The intermolecular interaction between the polymer and fullerene tends to be strong in efficient photovoltaic systems, as evidenced by efficient charge transfer processes and by large changes in the energetics of the polymer and fullerene when they are molecularly mixed. Despite the clear presence of these strong intermolecular interactions between the polymer and fullerene, there is not a consensus on the nature of these interactions. In this work, we use a combination of Raman spectroscopy, charge transfer state absorption, and density functional theory calculations to show that the intermolecular interactions do not appear to be caused by ground state charge transfer between the polymer and fullerene. We conclude that these intermolecular interactions are primarily van der Waals in nature. © 2016 American Chemical Society.

  9. Resonance energy transfer (RET)-Induced intermolecular pairing force: a tunable weak interaction and its application in SWNT separation.

    Pan, Xiaoyong; Chen, Hui; Wang, Wei Zhi; Ng, Siu Choon; Chan-Park, Mary B

    2011-07-21

    This paper explores evidence of an optically mediated interaction that is active in the separation mechanism of certain selective agents through consideration of the contrasting selective behaviors of two conjugated polymers with distinct optical properties. The involvement of a RET-induced intermolecular pairing force is implied by the different illumination response behaviors. The magnitude of this interaction scales with the external stimulus parameter, the illumination irradiance (I), and thus is tunable. This suggests a facile technique to modify the selectivity of polymers toward specific SWNT species by altering the polymer structure to adjust the corresponding intermolecular interaction. This is the first experimental verification and application of a RET-induced intermolecular pairing force to SWNT separation. With this kind of interaction taken into account, reasonable interpretation of some conflicting data, especially PLE maps, can be easily made. The above conclusion can be applied to other substances as long as they are electrically neutral and there is photon-induced RET between them. The significant magnitude of this interaction makes direct manipulation of molecules/particles possible and is expected to have applications in molecular engineering.

  10. Energy-dispersive NEXAFS. A novel tool for the investigation of intermolecular interaction and structural phase dynamics

    Scholz, Markus

    2013-06-27

    In the context of this thesis, the novel method soft X-ray energy-dispersive NEXAFS spectroscopy was explored and utilized to investigate intermolecular coupling and post-growth processes with a temporal resolution of seconds. 1,4,5,8- naphthalene tetracarboxylic acid dianhydride (NTCDA)multilayer films were the chosen model system for these investigations. The core hole-electron correlation in coherently coupled molecules was studied by means of energy-dispersive near-edge X-ray absorption fine-structure spectroscopy. A transient phase was found which exists during the transition between a disordered condensed phase and the bulk structure. This phase is characterized by distinct changes in the spectral line shape and energetic position of the X-ray absorption signal at the C K-edge. The findings were explained with the help of theoretical models based on the coupling of transition dipole moments, which are well established for optically excited systems. In consequence, the experimental results provides evidence for a core hole-electron pair delocalized over several molecules. Furthermore, the structure formation of NTCDA multilayer films on Ag(111) surfaces was investigated. With time-resolved and energy-dispersive NEXAFS experiments the intensity evolution in s- and p-polarization showed a very characteristic behavior. By combining these findings with the results of time-dependent photoemission measurements, several sub-processes were identified in the post- growth behavior. Upon annealing, the amorphous but preferentially flat-lying molecules flip into an upright orientation. After that follows a phase characterized by strong intermolecular coupling. Finally, three-dimensional islands are established. Employing the Kolmogorov-Johnson-Mehl-Avrami model, the activation energies of the sub-processes were determined.

  11. Intermolecular Interaction of HMX:an Application of ONIOM Methodology

    JU Xue-hai; BEI Feng-li; XIA Qi-ying; XIAO He-ming

    2004-01-01

    Ab initio calculations at the B3LYP/3-21G * *, HF/3-21G>** and ONIOM(HF/3-21G* * : AM1) levels of the theory in combination with counterpoise procedure for BSSE correction were performed on HMX dimers. There exist two O…H intermolecular contacts and the dispersion forces are dominant in the dimers.The corrected binding energies of the dimer are -15.10 and -17.81 kJ/mol at the HF/3-21G** and ONIOM(HF/3-21G**: AM1)levels, respectively. The calculation by the B3LYP method gives irrational corrected binding energies though it produces similar intermolecular distances as those produced by the HF or ONIOM method. The geometrical parameters, the contact distances and the binding energies demonstrated,for the first time, the validity of the ONIOM method applied in the calculation of the parameters of intermolecular interactions.

  12. The Nature of Intermolecular Interactions Between Aromatic Amino Acid Residues

    Gervasio, Francesco; Chelli, Riccardo; Procacci, Piero; Schettino, Vincenzo

    2002-05-01

    The nature of intermolecular interactions between aromatic amino acid residues has been investigated by a combination of molecular dynamics and ab initio methods. The potential energy surface of various interacting pairs, including tryptophan, phenilalanine, and tyrosine, was scanned for determining all the relevant local minima by a combined molecular dynamics and conjugate gradient methodology with the AMBER force field. For each of these minima, single-point correlated ab initio calculations of the binding energy were performed. The agreement between empirical force field and ab initio binding energies of the minimum energy structures is excellent. Aromatic-aromatic interactions can be rationalized on the basis of electrostatic and van der Waals interactions, whereas charge transfer or polarization phenomena are small for all intermolecular complexes and, particularly, for stacked structures.

  13. Interactions in dendronized polymers: intramolecular dominates intermolecular.

    Córdova-Mateo, Esther; Bertran, Oscar; Zhang, Baozhong; Vlassopoulos, Dimitris; Pasquino, Rossana; Schlüter, A Dieter; Kröger, Martin; Alemán, Carlos

    2014-02-21

    In an attempt to relate atomistic information to the rheological response of a large dendritic object, interand intramolecular hydrogen bonds and p,p-interactions have been characterized in a dendronized polymer (DP) that consists of a polymethylmethacrylate backbone with tree-like branches of generation four (PG4) and contains both amide and aromatic groups. Extensive atomistic molecular dynamics simulations have been carried out on (i) an isolated PG4 chain and (ii) ten dimers formed by two PG4 chains associated with different degrees of interpenetration. Results indicate that the amount of nitrogen atoms involved in hydrogen bonding is ~11% while ~15% of aromatic groups participate in p,pinteractions. Furthermore, in both cases intramolecular interactions clearly dominate over intermolecular ones, while exhibiting markedly different behaviors. Specifically, the amount of intramolecular hydrogen bonds increases when the interpenetration of the two chains decreases, whereas intramolecular p,pinteractions remain practically insensitive to the amount of interpenetration. In contrast, the strength of the corresponding two types of intermolecular interactions decreases with interpenetration. Although the influence of complexation on the density and cross-sectional radius is relatively small, interpenetration affects significantly the molecular length of the DP. These results support the idea of treating DPs as long colloidal molecules.

  14. Quantitative analysis of intermolecular interactions in orthorhombic rubrene

    Venkatesha R. Hathwar

    2015-09-01

    Full Text Available Rubrene is one of the most studied organic semiconductors to date due to its high charge carrier mobility which makes it a potentially applicable compound in modern electronic devices. Previous electronic device characterizations and first principles theoretical calculations assigned the semiconducting properties of rubrene to the presence of a large overlap of the extended π-conjugated core between molecules. We present here the electron density distribution in rubrene at 20 K and at 100 K obtained using a combination of high-resolution X-ray and neutron diffraction data. The topology of the electron density and energies of intermolecular interactions are studied quantitatively. Specifically, the presence of Cπ...Cπ interactions between neighbouring tetracene backbones of the rubrene molecules is experimentally confirmed from a topological analysis of the electron density, Non-Covalent Interaction (NCI analysis and the calculated interaction energy of molecular dimers. A significant contribution to the lattice energy of the crystal is provided by H—H interactions. The electron density features of H—H bonding, and the interaction energy of molecular dimers connected by H—H interaction clearly demonstrate an importance of these weak interactions in the stabilization of the crystal structure. The quantitative nature of the intermolecular interactions is virtually unchanged between 20 K and 100 K suggesting that any changes in carrier transport at these low temperatures would have a different origin. The obtained experimental results are further supported by theoretical calculations.

  15. Ab initio ground state phenylacetylene-argon intermolecular potential energy surface and rovibrational spectrum

    Cybulski, Hubert; Fernandez, Berta; Henriksen, Christian

    2012-01-01

    We evaluate the phenylacetylene-argon intermolecular potential energy surface by fitting a representative number of ab initio interaction energies to an analytic function. These energies are calculated at a grid of intermolecular geometries, using the CCSD(T) method and the aug-cc-pVDZ basis set ...

  16. Intermolecular forces and energies between ligands and receptors.

    Moy, V T; Florin, E L; Gaub, H E

    1994-10-14

    The recognition mechanisms and dissociation pathways of the avidin-biotin complex and of actin monomers in actin filaments were investigated. The unbinding forces of discrete complexes of avidin or streptavidin with biotin analogs are proportional to the enthalpy change of the complex formation but independent of changes in the free energy. This result indicates that the unbinding process is adiabatic and that entropic changes occur after unbinding. On the basis of the measured forces and binding energies, an effective rupture length of 9.5 +/- 1 angstroms was calculated for all biotin-avidin pairs and approximately 1 to 3 angstroms for the actin monomer-monomer interaction. A model for the correlation among binding forces, intermolecular potential, and molecular function is proposed.

  17. Intermolecular Interactions in Ternary Glycerol–Sample–H2O

    Westh, Peter; Rasmussen, Erik Lumby; Koga, Yoshikata

    2011-01-01

    We studied the intermolecular interactions in ternary glycerol (Gly)–sample (S)–H2O systems at 25 °C. By measuring the excess partial molar enthalpy of Gly, HGlyEHEGly, we evaluated the Gly–Gly enthalpic interaction, HGly-GlyEHEGly--Gly, in the presence of various samples (S). For S, tert...

  18. Learning about Intermolecular Interactions from the Cambridge Structural Database

    Battle, Gary M.; Allen, Frank H.

    2012-01-01

    A clear understanding and appreciation of noncovalent interactions, especially hydrogen bonding, are vitally important to students of chemistry and the life sciences, including biochemistry, molecular biology, pharmacology, and medicine. The opportunities afforded by the IsoStar knowledge base of intermolecular interactions to enhance the…

  19. Intermolecular forces: a solution to dispersion interactions.

    Shimizu, Ken D

    2013-12-01

    London dispersion forces have been cited as an important factor in protein folding, drug–receptor interactions, and catalyst selectivities. However, careful analysis of a model system finds that the dispersion interactions are only minor contributors to the formation of complexes in solution.

  20. Connecting Protein Structure to Intermolecular Interactions: A Computer Modeling Laboratory

    Abualia, Mohammed; Schroeder, Lianne; Garcia, Megan; Daubenmire, Patrick L.; Wink, Donald J.; Clark, Ginevra A.

    2016-01-01

    An understanding of protein folding relies on a solid foundation of a number of critical chemical concepts, such as molecular structure, intra-/intermolecular interactions, and relating structure to function. Recent reports show that students struggle on all levels to achieve these understandings and use them in meaningful ways. Further, several…

  1. Theoretical Study on the Intermolecular Interactions of Tetrazole Dimers

    2005-01-01

    Tetrazole monomers (Ⅰ,Ⅱ) and all of their possible stable dimers (1, 2, 3, 4, 5, 6, 7and 8) were fully optimized by DFT method at the B3LYP/6-311++G** level. Among the eight dimers, there were two 1H-tetrazole dimers, three 2H-tetrazole dimers and three hetero dimers of 1H-tetrazole and 2H-tetrazole. Vibrational frequencies were calculated to ascertain that each structure was stable (no imaginary frequencies). The basis set superposition errors (BSSE) are 2.78,2.28, 2.97, 2.75, 2.74, 2.18, 1.23 and 3.10 kJ/mol, and the zero point energy (ZPE) corrections for the interaction energies are 4.88, 4.18, 3.87, 3.65, 3.54, 3.22, 2.87 and 4.34 kJ/mol for 1, 2, 3, 4, 5, 6,7 and 8, respectively. After BSSE and ZPE corrections, the greatest corrected intermolecular interaction energy ofthe dimers is -43.71 kJ/mol. The charge redistribution mainly occurs on the very small. Natural bond orbital (NBO) analysis was performed to reveal the origin of the interaction. Based on the statistical thermodynamic method, the standard thermodynamic functions, heat capacities (C0p), entropies (S0T) and thermal corrections to enthalpy (H0T), and the changes of thermodynamic properties from monomer to dimer in the temperature range of 200.00 K to 700 K have been obtained. 1H-tetrazole monomer can spontaneously tum into two stable dimers at 298.15 K.

  2. The Roles of Structural Order and Intermolecular Interactions in Determining Ionization Energies and Charge-Transfer State Energies in Organic Semiconductors

    Graham, Kenneth

    2016-08-17

    The energy landscape in organic semiconducting materials greatly influences charge and exciton behavior, which are both critical to the operation of organic electronic devices. These energy landscapes can change dramatically depending on the phases of material present, including pure phases of one molecule or polymer and mixed phases exhibiting different degrees of order and composition. In this work, ultraviolet photoelectron spectroscopy measurements of ionization energies (IEs) and external quantum efficiency measurements of charge-transfer (CT) state energies (ECT) are applied to molecular photovoltaic material systems to characterize energy landscapes. The results show that IEs and ECT values are highly dependent on structural order and phase composition. In the sexithiophene:C60 system both the IEs of sexithiophene and C60 shift by over 0.4 eV while ECT shifts by 0.5 eV depending on molecular composition. By contrast, in the rubrene:C60 system the IE of rubrene and C60 vary by ≤0.11 eV and ECT varies by ≤0.04 eV as the material composition varies. These results suggest that energy landscapes can exist whereby the binding energies of the CT states are overcome by energy offsets between charges in CT states in mixed regions and free charges in pure phases. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. Nanophotonic boost of intermolecular energy transfer

    de Roque, P M; Sapienza, R

    2015-01-01

    We propose a scheme for efficient long-range energy transfer between two distant light emitters separated by more than one wavelength of light, i.e. much beyond the classical Forster radius. A hybrid nanoantenna-waveguide system mediates the transmission of energy, showing enhancements up to 10^8 as compared to vacuum. Our model shows how energy transfer in nanostructured media can be boosted, beyond the simple donor Purcell enhancement, and in particular for large donor-acceptor separations. The scheme we propose connects realistic emitters and could lead to practical on-chip implementations.

  4. Investigating Intermolecular Interactions in Crystalline Aspirin Using CDFT

    Turner, Nicholas; Li, Tonglei; Zhang, Mingtao

    2013-01-01

    Drugs today are widely administered in their crystalline form, namely via tablets and capsules. The crystal structure of a drug molecule affects important drug qualities such as solubility, bioavailability, shelf life, and compaction properties. In order to form a basis for crystal structure prediction, it is necessary to first understand how intermolecular interactions cause molecules to pack in certain ways. Being able to predict and perhaps even control a drug molecule’s crystal structure ...

  5. A theoretical study on the intermolecular interaction of energetic system-itromethane dimer

    李金山; 董海山; 肖鹤鸣

    2000-01-01

    Three optimized geometries of nitromethane dimer have been obtained at the HF/6-31G* level. Dimer binding energies have been corrected for the basis set superposition error (BSSE) and the zero point energy. Computed results indicate that the cyclic structure cf (CH3NO2)2 is the most stable of three optimized geometries, whose corrected binding energyis 17.29 kJ·mo1-1 at the MP4SDTQ/6-31G*//HF/6-31G* level. In the optimized structures of nitromethane dimer, the intermolecular hydrogen bond has not been found; and the chargetransfer interaction between CH3NO2 subsystems is weak; and the correlation interaction energy makes a little contribution to the intermolecular interaction energy of the dimer.

  6. Theoretical Studies on Intermolecular Interactions of 4-Amino-5-nitro-1,2,3-triazole Dimers

    LU Ya-Lin; GONG Xue-Dong; JU Xue-Hai; MA Xiu-Fang; XIAO He-Ming

    2006-01-01

    Seven optimized configurations and their electronic structures of 4-amino-5-nitro-1,2,3-triazole dimers on their potential energy surface have been obtained by using density functional theory (DFT) method at the B3LYP/6-311++G** level. The maximum intermolecular interaction energy is -35.42 kJ/mol via the basis set superposition error-correction (BSSE) and zero point energy-correction (ZPE). Charge transfers between the two subsystems are small. The vibration analysis of optimized configurations was performed, and the thermodynamic property changes from monomer to dimer have been obtained with the temperature ranging from 200 to 800 K on the basis of statistical thermodynamics. It is found that the hydrogen bonds contribute to the dimers dominantly, and the extent of intermolecular interaction is mainly determined by the hydrogen bonds' strength rather than their number. The dimerization processes of Ⅳ, Ⅴ and Ⅵ can occur spontaneously at 200 K.

  7. Anisotropic Compression. What can it Teach us About Intermolecular Interactions?

    Boldyreva, Elena

    The effect of pressure on solids is often discussed in terms of bulk compressibility. At the same time, for any solids with the crystal structures, the symmetry of which is lower than cubic, it is not sufficient to describe the bulk compressibility alone, since the structural distortion is anisotropic - i.e. depends on the crystallographic direction. The lecture gives a comprehensive introduction into the techniques of studying the strain anisotropy based on diffraction experiments, and illustrates, how the knowledge of the anisotropy of lattice strain may assist in understanding the intermolecular interactions in crystals.

  8. Effects of intermolecular interaction on inelastic electron tunneling spectra

    Kula, Mathias; Luo, Yi

    2008-02-01

    We have examined the effects of intermolecular interactions on the inelastic electron tunneling spectroscopy (IETS) of model systems: a pair of benzenethiol or a pair of benzenedithiol sandwiched between gold electrodes. The dependence of the IETS on the mutual position of and distance between the paired molecules has been predicted and discussed in detailed. It is shown that, although in most cases, there are clear spectral fingerprints present which allow identification of the actual structures of the molecules inside the junction. Caution must be exercised since some characteristic lines can disappear at certain symmetries. The importance of theoretical simulation is emphasized.

  9. Towards the biaxial nematic phase via specific intermolecular interactions

    Omnes, L

    2001-01-01

    The work described in this thesis has been focussed on the search of an elusive liquid crystal phase, known as the biaxial nematic phase. Indeed, despite nearly thirty years of intense research, no-one has been able to characterise unambiguously a biaxial nematic phase in a low-molar-mass thermotropic system. Our research is based on the concept of molecular biaxiality as distinct from shape biaxiality. Thus, we are seeking to design palladium complexes where specific intermolecular interactions could exist. Therefore, a few original synthetic strategies were developed to tackle the challenge of discovering the biaxial nematic phase

  10. Weak intermolecular interactions in gas-phase NMR

    Garbacz, Piotr; Jackowski, Karol; Moszynski, Robert; Jaszunski, Michal

    2011-01-01

    Gas-phase NMR spectra demonstrating the effect of weak intermolecular forces on the NMR shielding constants of the interacting species are reported. We analyse the interaction of the molecular hydrogen isotopomers with He, Ne, and Ar, and the interaction in the He-CO_2 dimer. The same effects are studied for all these systems in the ab initio calculations. The comparison of the experimental and computed shielding constants is shown to depend strongly on the treatment of the bulk susceptibility effects, which determine in practice the pressure dependence of the experimental values. Best agreement of the results is obtained when the bulk susceptibility correction in rare gas solvents is evaluated from the analysis of the He-rare gas interactions, and when the shielding of deuterium in D_2-rare gas systems is considered.

  11. A quantitative analysis of weak intermolecular interactions & quantum chemical calculations (DFT) of novel chalcone derivatives

    Chavda, Bhavin R.; Gandhi, Sahaj A.; Dubey, Rahul P.; Patel, Urmila H.; Barot, Vijay M.

    2016-05-01

    The novel chalcone derivatives have widespread applications in material science and medicinal industries. The density functional theory (DFT) is used to optimized the molecular structure of the three chalcone derivatives (M-I, II, III). The observed discrepancies between the theoretical and experimental (X-ray data) results attributed to different environments of the molecules, the experimental values are of the molecule in solid state there by subjected to the intermolecular forces, like non-bonded hydrogen bond interactions, where as isolated state in gas phase for theoretical studies. The lattice energy of all the molecules have been calculated using PIXELC module in Coulomb -London -Pauli (CLP) package and is partitioned into corresponding coulombic, polarization, dispersion and repulsion contributions. Lattice energy data confirm and strengthen the finding of the X-ray results that the weak but significant intermolecular interactions like C-H…O, Π- Π and C-H… Π plays an important role in the stabilization of crystal packing.

  12. INTERMOLECULAR AND INTRAMOLECULAR INTERACTIONS OF POLYMER GUAR GUM IN SOLUTIONS

    Yun-fei Yan; Hai-yang Yang; Wen-yong Liu; Ping-ping Zhu; Ping-sheng He

    2005-01-01

    The tetrahedral borate ion can crosslink with polymer guar gum in aqueous solutions. If the concentration of guar gum is less than 0.045 g/dL, the intramolecular interaction between guar gum and borate ion increases due to the formation of crosslinks. As a result, the polymer chains of guar gum in solution shrink in size and the reduced viscosity of polymer solution decreases accordingly. On the other hand, if the concentration of guar gum is greater than 0.045 g/dL, the intermolecular interaction becomes apparent due to the same reason. The polymer chains, therefore, associate together and the reduced viscosity of polymer solution increases considerably. According to this technique, the critical concentration c*,presented by de-Gennes[1], is determined successfully.

  13. Stacked and H-Bonded Cytosine Dimers. Analysis of the Intermolecular Interaction Energies by Parallel Quantum Chemistry and Polarizable Molecular Mechanics.

    Gresh, Nohad; Sponer, Judit E; Devereux, Mike; Gkionis, Konstantinos; de Courcy, Benoit; Piquemal, Jean-Philip; Sponer, Jiri

    2015-07-30

    Until now, atomistic simulations of DNA and RNA and their complexes have been executed using well calibrated but conceptually simple pair-additive empirical potentials (force fields). Although such simulations provided many valuable results, it is well established that simple force fields also introduce errors into the description, underlying the need for development of alternative anisotropic, polarizable molecular mechanics (APMM) potentials. One of the most abundant forces in all kinds of nucleic acids topologies is base stacking. Intra- and interstrand stacking is assumed to be the most essential factor affecting local conformational variations of B-DNA. However, stacking also contributes to formation of all kinds of noncanonical nucleic acids structures, such as quadruplexes or folded RNAs. The present study focuses on 14 stacked cytosine (Cyt) dimers and the doubly H-bonded dimer. We evaluate the extent to which an APMM procedure, SIBFA, could account quantitatively for the results of high-level quantum chemistry (QC) on the total interaction energies, and the individual energy contributions and their nonisotropic behaviors. Good agreements are found at both uncorrelated HF and correlated DFT and CCSD(T) levels. Resorting in SIBFA to distributed QC multipoles and to an explicit representation of the lone pairs is essential to respectively account for the anisotropies of the Coulomb and of the exchange-repulsion QC contributions.

  14. Determination of stepsize parameters for intermolecular vibrational energy transfer

    Tardy, D.C.

    1992-03-01

    Intermolecular energy transfer of highly excited polyatomic molecules plays an important role in many complex chemical systems: combustion, high temperature and atmospheric chemistry. By monitoring the relaxation of internal energy we have observed trends in the collisional efficiency ({beta}) for energy transfer as a function of the substrate's excitation energy and the complexities of substrate and deactivator. For a given substrate {beta} increases as the deactivator's mass increase to {approximately}30 amu and then exhibits a nearly constant value; this is due to a mass mismatch between the atoms of the colliders. In a homologous series of substrate molecules (C{sub 3}{minus}C{sub 8}) {beta} decreases as the number of atoms in the substrate increases; replacing F with H increases {beta}. All substrates, except for CF{sub 2}Cl{sub 2} and CF{sub 2}HCl below 10,000 cm{sup {minus}1}, exhibited that {beta} is independent of energy, i.e. <{Delta}E>{sub all} is linear with energy. The results are interpreted with a simple model which considers that {beta} is a function of the ocillators energy and its vibrational frequency. Limitations of current approximations used in high temperature unimolecular reactions were evaluated and better approximations were developed. The importance of energy transfer in product yields was observed for the photoactivation of perfluorocyclopropene and the photoproduction of difluoroethyne. 3 refs., 18 figs., 4 tabs.

  15. Physical nature of intermolecular interactions in [BMIM][PF6] ionic liquid.

    Szefczyk, Borys; Sokalski, W Andrzej

    2014-02-27

    The intermolecular interaction energy in a popular ionic liquid, [BMIM][PF6] is analyzed using the Hybrid Variation-Perturbation Theory approach. The analysis is performed on a sample of configurations from molecular dynamics simulation, instead of minimized structures. The interaction energy components are quantified, showing that the electrostatics is the dominating but not the only important term. It is found that two- and three-body electron delocalization components also contribute to the stabilization of the complexes; however, these interactions vanish beyond the first coordination sphere. The presented study shows a systematic way to obtain the amount of physically meaningful components of the interaction energy, which possibly could be related to macroscopic properties of ionic liquids (e.g., viscosity, melting point) or electron transfer in ionic liquids.

  16. Intermolecular Interaction Potential Energy and Force%分子间的相互作用势能与分子力

    罗兴垅

    2012-01-01

    引入相对距离R、相对势能U与相对力F,导出了米势的相对势能U(R)及其相应的相对力F(R)与参数n、m的关系,并精确地绘制了伦纳德-琼斯势的相对势能U(R)曲线及其相应的相对力F(R)曲线和平衡位置附近的近似相对势能U(X)曲线、近似相对力F(X)曲线.%The paper introduces the relative distance,relative potential energy and relative power,derives the relative potential energy of Mie potential and its corresponding relative force and the relationships of parameter n and m,and accurately draws the relative potential energy curve of Leonard-Jones potential and its corresponding relative force curve and near the equilibrium position the approximate relative potential energy curve and the approximate relative force curve.

  17. Correlated intermolecular interaction components from asymptotically corrected Kohn-Sham orbitals

    SONG Huajie; XIAO Heming; DONG Haishan

    2004-01-01

    The symmetry-adapted perturbation theory (SAPT) that has the ability in decomposition of the total interaction energy into physically meaningful components is used to provide a more fundamental understanding of intermolecular forces. This work was motivated by the difficulty of standard SAPT in computing the intermolecular interactions for large energetic dimer systems. SAPT based on Kohn-Sham orbitals (SAPT(DFT)) proves computationally efficient for these large systems, but has been shown to perform poorly for interaction energy components. The deficiencies of SAPT(DFT) result from wrong asymptotical behaviors of commonly used exchange-correlation potentials. To remove the deficiencies, two asymptotic corrections by means of van Leeuwen and Baerends (LB) model potential and Fermi-Amaldi (FA) type potential were applied into three small test systems comprising He2, HF2 and (N2)2 and a set of larger nitramide dimers at several separations. The results showed that when utilizing newly developed frequency-dependent density susceptibilities (FDDS) technique for computing dispersion energy, the FA asymptotic correction is very effective to circumvent these deficiencies in SAPT(DFT) and yields a good accuracy over the LB correction. The FA corrected SAPT(DFT) approach is capable of correctly predicting all the quantitative trends in binding energies for all test cases and substantially reduces computational cost as compared with the standard SAPT calculations. The successful application of the approach to nitramide dimer demonstrates that it potentially provides a good means to calculate accurately intermolecular forces in larger system such as energetic systems.

  18. Intermolecular interactions in rifabutin—2-hydroxypropyl-β-cyclodextrin—water solutions

    Anshakova, A. V.; Yermolenko, Yu. V.; Konyukhov, V. Yu.; Polshakov, V. I.; Maksimenko, O. O.; Gelperina, S. E.

    2015-05-01

    The possibility of a intermolecular complex rifabutin (RB)-2-hydroxypropyl-β-cyclodextrin (HP-β-CD) formed as a result of the interaction of the piperidine fragment of the RB molecule and the hydrophobic cavity of the HP-β-CD molecule was found. The stability constant of the intermolecular complex was determined.

  19. Squeezing water clusters between graphene sheets: energetics, structure, and intermolecular interactions.

    McKenzie, S; Kang, H C

    2014-12-21

    The behavior of water confined at the nanoscale between graphene sheets has attracted much theoretical and experimental attention recently. However, the interactions, structure, and energy of water at the molecular scale underpinning the behavior of confined water have not been characterized by first-principles calculations. In this work we consider small water clusters up to the hexamer adsorbed between graphene sheets using density functional theory calculations with van der Waals corrections. We investigate the effects on structure, energy, and intermolecular interactions due to confinement between graphene sheets. For interlayer distances of about one nanometer or more, the cluster adsorption energy increases approximately linearly with the cluster size by 0.1 eV per molecule in the cluster. As the interlayer distance decreases, the cluster adsorption energy reaches a maximum at 6 to 7 Å with approximately 0.16 eV stabilization energy relative to large interlayer distances. This suggests the possibility of controlling the amount of adsorption in graphene nanomaterials by varying the interlayer distance. We also quantify the intermolecular hydrogen bonding in the clusters by calculating the dissociation energy required to remove one molecule from each cluster. For each cluster size, this is constant for interlayer distances larger than approximately 6 to 8 Å. For smaller distances the intermolecular interaction decreases rapidly thus leading to weaker cohesion between molecules in a squeezed cluster. We expect a mechanism of concerted motion for hydrogen-bonded water molecules confined between graphene sheets, as has been observed for water confined within the carbon nanotubes. Thus, the decrease in the dissociation energy we observed here is consistent with experimental results for water transport through graphene and related membranes that are of interest in nanofiltration. We also calculate the corrugation in the interaction potential between graphene

  20. Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization

    Christensen, Anders S., E-mail: andersx@chem.wisc.edu, E-mail: cui@chem.wisc.edu; Cui, Qiang, E-mail: andersx@chem.wisc.edu, E-mail: cui@chem.wisc.edu [Department of Chemistry, University of Wisconsin-Madison, 1101 University Ave., Madison, Wisconsin 53706 (United States); Elstner, Marcus [Theoretische Chemische Biologie, Universität Karlsruhe, Kaiserstr. 12, 76131 Karlsruhe (Germany)

    2015-08-28

    Semi-empirical quantum mechanical methods traditionally expand the electron density in a minimal, valence-only electron basis set. The minimal-basis approximation causes molecular polarization to be underestimated, and hence intermolecular interaction energies are also underestimated, especially for intermolecular interactions involving charged species. In this work, the third-order self-consistent charge density functional tight-binding method (DFTB3) is augmented with an auxiliary response density using the chemical-potential equalization (CPE) method and an empirical dispersion correction (D3). The parameters in the CPE and D3 models are fitted to high-level CCSD(T) reference interaction energies for a broad range of chemical species, as well as dipole moments calculated at the DFT level; the impact of including polarizabilities of molecules in the parameterization is also considered. Parameters for the elements H, C, N, O, and S are presented. The Root Mean Square Deviation (RMSD) interaction energy is improved from 6.07 kcal/mol to 1.49 kcal/mol for interactions with one charged species, whereas the RMSD is improved from 5.60 kcal/mol to 1.73 for a set of 9 salt bridges, compared to uncorrected DFTB3. For large water clusters and complexes that are dominated by dispersion interactions, the already satisfactory performance of the DFTB3-D3 model is retained; polarizabilities of neutral molecules are also notably improved. Overall, the CPE extension of DFTB3-D3 provides a more balanced description of different types of non-covalent interactions than Neglect of Diatomic Differential Overlap type of semi-empirical methods (e.g., PM6-D3H4) and PBE-D3 with modest basis sets.

  1. Probing Intermolecular Interactions in Polycyclic Aromatic Hydrocarbons with 2D IR Spectroscopy

    Krummel, Amber

    2014-03-01

    Polycyclic aromatic hydrocarbons (PAHs) are ubiquitous in the environment and impact geochemical processes that are critical to sustainable energy resources. For example, asphaltenes exist naturally in geologic formations and their aggregates heavily impact the petroleum economy. Unfortunately, the chemical dynamics that drive asphaltene nanoaggregation processes are still poorly understood. Solvent dynamics and intermolecular interactions such as π-stacking interactions play integral roles in asphaltene nanoaggregation. Linear and nonlinear vibrational spectroscopy including two-dimensional infrared spectroscopy (2DIR), are well suited to explore these fundamental interactions. Teasing apart the vibrational characteristics in PAHs that model asphaltenic compounds represents an important step towards utilizing 2D IR spectroscopy to understand the intermolecular interactions that are prevalent in asphaltene nanoaggregation. A solar dye, N,N'-Dioctyl-3,4,9,10-perylenedicarboximide, is used in this work to model aphaltenes. Carbonyl and ring vibrations are used to probe the nanoaggregates of the model compounds. However, the characteristics of these normal modes change as a function of the size of the conjugated ring system. Thus, in order to fully understand the nature of these normal modes, we include a systematic study of a series of quinones. Our investigation employs a combination of 2DIR spectroscopy and electronic structure calculations to explore vibrational coupling in quinones and PAHs. We compare the calculated vibrational characteristics to those extracted from 2DIR spectra. ATK acknowledges the Donors of the American Chemical Society Petroleum Research Fund for support of this research.

  2. Identification and measurement of intermolecular interaction in polyester/polystyrene blends by FTIR-photoacoustic spectrometry

    Fourier transform infrared photoacoustic spectrometry was used to reveal and identify n-p type intermolecular interaction formed in plastic comprising binary blends of polystyrene and a biodegradable polymer, either polylactic acid, polycaprolactone or poly(tetramethyleneadipate-co-terephthalate)....

  3. Intermolecular interaction studies of winter flounder antifreeze protein reveal the existence of thermally accessible binding state.

    Nguyen, Dat H; Colvin, Michael E; Yeh, Yin; Feeney, Robert E; Fink, William H

    2004-10-05

    The physical nature underlying intermolecular interactions between two rod-like winter flounder antifreeze protein (AFP) molecules and their implication for the mechanism of antifreeze function are examined in this work using molecular dynamics simulations, augmented with free energy calculations employing a continuum solvation model. The energetics for different modes of interactions of two AFP molecules is examined in both vacuum and aqueous phases along with the water distribution in the region encapsulated by two antiparallel AFP backbones. The results show that in a vacuum two AFP molecules intrinsically attract each other in the antiparallel fashion, where their complementary charge side chains face each other directly. In the aqueous environment, this attraction is counteracted by both screening and entropic effects. Therefore, two nearly energetically degenerate states, an aggregated state and a dissociated state, result as a new aspect of intermolecular interaction in the paradigm for the mechanism of action of AFP. The relevance of these findings to the mechanism of function of freezing inhibition in the context of our work on Antarctic cod antifreeze glycoprotein (Nguyen et al., Biophysical Journal, 2002, Vol. 82, pp. 2892-2905) is discussed.

  4. Ab initio intermolecular potential energy surface and thermophysical properties of nitrous oxide

    Crusius, Johann-Philipp, E-mail: johann-philipp.crusius@uni-rostock.de; Hassel, Egon [Lehrstuhl für Technische Thermodynamik, Universität Rostock, 18059 Rostock (Germany); Hellmann, Robert, E-mail: robert.hellmann@uni-rostock.de; Bich, Eckard [Institut für Chemie, Universität Rostock, 18059 Rostock (Germany)

    2015-06-28

    We present an analytical intermolecular potential energy surface (PES) for two rigid nitrous oxide (N{sub 2}O) molecules derived from high-level quantum-chemical ab initio calculations. Interaction energies for 2018 N{sub 2}O–N{sub 2}O configurations were computed utilizing the counterpoise-corrected supermolecular approach at the CCSD(T) level of theory using basis sets up to aug-cc-pVQZ supplemented with bond functions. A site-site potential function with seven sites per N{sub 2}O molecule was fitted to the pair interaction energies. We validated our PES by computing the second virial coefficient as well as shear viscosity and thermal conductivity in the dilute-gas limit. The values of these properties are substantiated by the best experimental data.

  5. Investigation on intermolecular interaction between two solutes where one solute occurs in two states

    Kang, Xiaoyan; He, Anqi; Guo, Ran; Chen, Jing; Zhai, Yanjun; Xu, Yizhuang; Noda, Isao; Wu, Jinguang

    2016-11-01

    The spectral behavior of a pair of 2D asynchronous spectra generated by using the double asynchronous orthogonal sample design (DAOSD) approach on a chemical system is investigated. Two solutes (P and Q) are dissolved in the solution and intermolecular interaction between P and Q is characterized. In this particular system, P occurs in two exchangeable states when it is dissolved in the solutions. Results on mathematical analysis and computer simulation demonstrated that interference unrelated to the intermolecular interaction can be completely removed. Hence the resultant 2D asynchronous spectra generated by using the DAOSD approach can reflect intermolecular interaction reliably. Moreover, properties of cross peaks in different regions of the pair of asynchronous spectra are discussed. In our previous works, cross peaks generated by using the DAOSD and relevant techniques reflect variations on peak position, bandwidth or absorptivity of the characteristic peaks of solutes caused by intermolecular interaction. However, we find that cross peak can still be produced even if intermolecular interaction do not bring about any changes on the characteristic peaks of solutes. Mathematical analysis demonstrates that cross peaks are related to the variations of chemical systems caused by intermolecular interaction at a network level.

  6. Studies on Intermolecular Energy Transfer and Relaxation Processes in Solid Rare Earth Complexes by Photoacoustic Spectroscopy

    伍荣护; 赵化章; 于锡娟; 宋慧宇; 苏庆德

    2001-01-01

    The photoacoustic spectra of Eu(benz)3*(phen)2 (benz: benzoate, phen: phenanthroline) and Eu0.8Ln0.2(benz)3*(phen)2 (Ln3+: La3+ or Nd3+) were reported. The intermolecular energy transfer processes were studied from the point of the nonradiative transitions. Combined with the fluorescence spectroscopy, photoacoustic spectroscopy reflects the variation of the luminescence efficiencies of solid samples. The luminescence efficiency increases when La3+ is introduced, but it decreases greatly when Nd3+ is added, which is due to the difference of intermolecular energy transfer processes. The models of intramolecular and intermolecular energy transfer and relaxation processes were established.

  7. Intermolecular interactions of oligothienoacenes: Do S⋯S interactions positively contribute to crystal structures of sulfur-containing aromatic molecules?

    Tsuzuki, Seiji; Orita, Hideo; Sato, Naoki

    2016-11-07

    Intermolecular interactions in the crystals of tetra- and penta-thienoacene were studied using ab initio molecular orbital calculations for evaluating the magnitude of characteristic S⋯S interactions with great attention paid to their origin. The interactions between the π-stacked neighboring molecules are significantly greater than those between the neighboring molecules exhibiting the S⋯S contact, although it has sometimes been claimed that the S⋯S interactions play important roles in adjusting the molecular arrangement of sulfur-containing polycyclic aromatic molecules in the crystals owing to short S⋯S contacts. The coupled cluster calculations with single and double substitutions with noniterative triple excitation interaction energies at the basis set limit estimated for the π-stacked and S⋯S contacted neighboring molecules in the tetrathienoacene crystal are -11.17 and -4.27 kcal/mol, respectively. Those for π-stacked molecules in the pentathienoacene crystal is -14.38 kcal/mol, while those for S⋯S contacted molecules are -7.02 and -6.74 kcal/mol. The dispersion interaction is the major source of the attraction between the π-stacked and S⋯S contacted molecules, while the orbital-orbital interactions are repulsive: The orbital-orbital interactions, which are significant for charge carrier transport properties, are not much more than the results of the short S⋯S contact caused by the strong dispersion interactions. Besides, the intermolecular interaction energy calculated for a trithienoacene dimer has strong orientation dependence.

  8. Role of intermolecular interaction in crystal packing: A competition between halogen bond and electrostatic interaction

    Chen, Peng-Yuan; Zhang, Lin; Zhu, Shun-Guan; Cheng, Guang-Bin

    2017-03-01

    To investigate the competition between halogen bond and electrostatic interaction and their influence on the crystal packing, four novel solvates of 1,3,5-trichloro-2,4,6-trinitrobenzene (TCTNB) and 1,3,5-tribromo-2,4,6-trinitrobenzene (TBTNB) were synthesized while the intermolecular forces and the contribution of each interaction were analyzed quantitatively. The electrostatic interaction is the main link between TCTNB, TBTNB and 1,4-dioxane respectively, while π-π interaction dominates in these two solvates of TCTNB/1,4-dimethylbenzene (PX) and TCTNB/mesitylene. The solvate interaction changes and varieties were illuminated by Hirshfeld surface analysis, and the group contributions were illustrated respectively. Molecular electrostatic potential surface (MEPs) with density functional theory (DFT) calculation was performed to compare the relative strength of electrostatic interaction and halogen bond. The result shows that MEPs can be used as a descriptor for determining the most possible intermolecular interaction under certain circumstances. The study presented here may provide the guidance for the design and synthesis of the complex with desired properties.

  9. Self-Assembly and Intermolecular Forces When Cellulose and Water Interact Using Molecular Modeling

    Ali Chami Khazraji

    2013-01-01

    Full Text Available Cellulose chains are linear and aggregation occurs via both intra- and intermolecular hydrogen bonds. Cellulose has a strong affinity to itself and toward materials containing hydroxyls groups. Based on the preponderance of hydroxyl functional groups, cellulose is very reactive with water. At room temperature, cellulose chains will have at least a monomolecular layer of water associated to it. The formation of hydrogen bonds at the cellulose/water interface is shown to depend essentially on the adsorption site, for example, the equatorial hydroxyls or OH moieties pointing outward from the cellulose chains. The vdW forces also contribute significantly to the adsorption energy. They are a considerable cohesive energy into the cellulose network. At the surface of the cellulose chains, many intermolecular hydrogen bonds of the cellulose chains are lost. However, they are compensated by hydrogen bonds with water molecules. Electronic clouds can be distorted and create electrostatic dipoles. The large antibonding electron cloud that exists around the glucosidic bonds produces an induced polarization at the approach of water molecules. The electron cloud can be distorted and create an electrostatic dipole. It applies to the total displacement of the atoms within the material. Orbitals play a special role in reaction mechanism. Hydrophilic/hydrophobic nature of cellulose is based on its structural anisotropy. Cellulose-water interactions are exothermic reactions. These interactions may occur spontaneously and result in higher randomness of the system. They are denoted by a negative heat flow (heat is lost to the surroundings. Energy does not need to be inputted in order for cellulose-water interactions to occur.

  10. Rational targeting of subclasses of intermolecular interactions: elimination of nonspecific binding for analyte sensing.

    Lane, Jordan S; Richens, Joanna L; Vere, Kelly-Ann; O'Shea, Paul

    2014-08-12

    The ability to target and control intermolecular interactions is crucial in the development of several different technologies. Here we offer a tool to rationally design liquid media systems that can modulate specific intermolecular interactions. This has broad implications in deciphering the nature of intermolecular forces in complex solutions and offers insight into the forces that govern both specific and nonspecific binding in a given system. Nonspecific binding still continues to be a problem when dealing with analyte detection across a range of different detection technologies. Here, we exemplify the problem of nonspecific binding on model membrane systems and when dealing with low-abundance protein detection on commercially available SPR technology. A range of different soluble reagents that target specific subclasses of intermolecular interactions have been tested and optimized to virtually eliminate nonspecific binding while leaving specific interactions unperturbed. Thiocyanate ions are used to target nonpolar interactions, and small reagents such as glycylglycylglycine are used to modulate the dielectric constant, which targets charge-charge and dipole interactions. We show that with rational design and careful modulation these reagents offer a step forward in dissecting the intermolecular forces that govern binding, alongside offering nonspecific binding elimination in detection systems.

  11. Topology-based modeling of intrinsically disordered proteins: balancing intrinsic folding and intermolecular interactions.

    Ganguly, Debabani; Chen, Jianhan

    2011-04-01

    Coupled binding and folding is frequently involved in specific recognition of so-called intrinsically disordered proteins (IDPs), a newly recognized class of proteins that rely on a lack of stable tertiary fold for function. Here, we exploit topology-based Gō-like modeling as an effective tool for the mechanism of IDP recognition within the theoretical framework of minimally frustrated energy landscape. Importantly, substantial differences exist between IDPs and globular proteins in both amino acid sequence and binding interface characteristics. We demonstrate that established Gō-like models designed for folded proteins tend to over-estimate the level of residual structures in unbound IDPs, whereas under-estimating the strength of intermolecular interactions. Such systematic biases have important consequences in the predicted mechanism of interaction. A strategy is proposed to recalibrate topology-derived models to balance intrinsic folding propensities and intermolecular interactions, based on experimental knowledge of the overall residual structure level and binding affinity. Applied to pKID/KIX, the calibrated Gō-like model predicts a dominant multistep sequential pathway for binding-induced folding of pKID that is initiated by KIX binding via the C-terminus in disordered conformations, followed by binding and folding of the rest of C-terminal helix and finally the N-terminal helix. This novel mechanism is consistent with key observations derived from a recent NMR titration and relaxation dispersion study and provides a molecular-level interpretation of kinetic rates derived from dispersion curve analysis. These case studies provide important insight into the applicability and potential pitfalls of topology-based modeling for studying IDP folding and interaction in general.

  12. Isolating the non-polar contributions to the intermolecular potential for water-alkane interactions.

    Ballal, Deepti; Venkataraman, Pradeep; Fouad, Wael A; Cox, Kenneth R; Chapman, Walter G

    2014-08-14

    Intermolecular potential models for water and alkanes describe pure component properties fairly well, but fail to reproduce properties of water-alkane mixtures. Understanding interactions between water and non-polar molecules like alkanes is important not only for the hydrocarbon industry but has implications to biological processes as well. Although non-polar solutes in water have been widely studied, much less work has focused on water in non-polar solvents. In this study we calculate the solubility of water in different alkanes (methane to dodecane) at ambient conditions where the water content in alkanes is very low so that the non-polar water-alkane interactions determine solubility. Only the alkane-rich phase is simulated since the fugacity of water in the water rich phase is calculated from an accurate equation of state. Using the SPC/E model for water and TraPPE model for alkanes along with Lorentz-Berthelot mixing rules for the cross parameters produces a water solubility that is an order of magnitude lower than the experimental value. It is found that an effective water Lennard-Jones energy ε(W)/k = 220 K is required to match the experimental water solubility in TraPPE alkanes. This number is much higher than used in most simulation water models (SPC/E-ε(W)/k = 78.2 K). It is surprising that the interaction energy obtained here is also higher than the water-alkane interaction energy predicted by studies on solubility of alkanes in water. The reason for this high water-alkane interaction energy is not completely understood. Some factors that might contribute to the large interaction energy, such as polarizability of alkanes, octupole moment of methane, and clustering of water at low concentrations in alkanes, are examined. It is found that, though important, these factors do not completely explain the anomalously strong attraction between alkanes and water observed experimentally.

  13. Intermolecular potential energy surface and thermophysical properties of ethylene oxide

    Crusius, Johann-Philipp, E-mail: johann-philipp.crusius@uni-rostock.de; Hassel, Egon [Lehrstuhl für Technische Thermodynamik, Universität Rostock, 18059 Rostock (Germany); Hellmann, Robert; Bich, Eckard [Institut für Chemie, Universität Rostock, 18059 Rostock (Germany)

    2014-10-28

    A six-dimensional potential energy hypersurface (PES) for two interacting rigid ethylene oxide (C{sub 2}H{sub 4}O) molecules was determined from high-level quantum-chemical ab initio calculations. The counterpoise-corrected supermolecular approach at the MP2 and CCSD(T) levels of theory was utilized to determine interaction energies for 10178 configurations of two molecules. An analytical site-site potential function with 19 sites per ethylene oxide molecule was fitted to the interaction energies and fine tuned to agree with data for the second acoustic virial coefficient from accurate speed of sound measurements. The PES was validated by computing the second virial coefficient, shear viscosity, and thermal conductivity. The values of these properties are substantiated by the best experimental data as they tend to fall within the uncertainty intervals and also obey the experimental temperature functions, except for viscosity, where experimental data are insufficient. Due to the lack of reliable data, especially for the transport properties, our calculated values are currently the most accurate estimates for these properties of ethylene oxide.

  14. Theoretical Study on Intermolecular Interactions and Thermodynamic Properties of Difluoroamine Complex

    居学海; 肖鹤鸣; 夏其英

    2003-01-01

    Ab initio calculations were carried out for difluoroamine complexes at the HF and MP2 levels with different basis sets. The BSSE correction was included with counterpoise procedure.The dimer, trimer and tetramer were all found to exhibit two minima. The corrected binding energies are -8.87, -19.19 and -33.81kJ·mol-1 at the MP2/6-311G**//HF/6-311G** level for the more stable dimer, trimer and tetramer, respectively. At the G2 level, the binding energy for the cyclic dimer is -10.86 kJ·mol-1. There are two types of complexes: cyclic and chain. The contribution of cooperative effect to the interaction energy is up to 12.9% of the binding energy in the cyclic complexes, but negligible in the chain ones. There exist weak hydrogen bonds which involve six and eight F…H contacts at ca. 0.23-0.24 nm in the cyclic trimer and cyclic tetramer, respectively. The intermolecular interaction is an exothermic process under 400.0 K accompanied by a decrease in the probability.

  15. An approach to the intermolecular energy in pure liquids

    GAbriel Hernández de la Torre

    2010-07-01

    Full Text Available Se propone un método para: estimar la energía potencial de repulsión de cualquier molécula central como una función de las densidades ortobáricas en líquidos puros no auto asociados; estimar los parámetros necesarios para calcular la energía de dispersión de London; calcular los números de coordinación promedio, distancias intermoleculares de interacción, diámetros moleculares y de grupos; en moléculas globulares, moléculas planas y parafinas normales.

  16. Similarity-transformed perturbation theory on top of truncated local coupled cluster solutions: Theory and applications to intermolecular interactions

    Azar, Richard Julian, E-mail: julianazar2323@berkeley.edu; Head-Gordon, Martin, E-mail: mhg@cchem.berkeley.edu [Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)

    2015-05-28

    Your correspondents develop and apply fully nonorthogonal, local-reference perturbation theories describing non-covalent interactions. Our formulations are based on a Löwdin partitioning of the similarity-transformed Hamiltonian into a zeroth-order intramonomer piece (taking local CCSD solutions as its zeroth-order eigenfunction) plus a first-order piece coupling the fragments. If considerations are limited to a single molecule, the proposed intermolecular similarity-transformed perturbation theory represents a frozen-orbital variant of the “(2)”-type theories shown to be competitive with CCSD(T) and of similar cost if all terms are retained. Different restrictions on the zeroth- and first-order amplitudes are explored in the context of large-computation tractability and elucidation of non-local effects in the space of singles and doubles. To accurately approximate CCSD intermolecular interaction energies, a quadratically growing number of variables must be included at zeroth-order.

  17. Ab initio intermolecular potential energy surfaces for the Ar-NCCN van der Waals complexes

    Solimannejad, Mohammad; Jouypazadeh, Hamidreza; Farrokhpour, Hossein

    2014-11-01

    The intermolecular potential energy surface of complex pairing argon with cyanogen molecule (NCCN) was calculated using the coupled cluster with single and double and perturbative triple excitations (CCSD(T)) with aug-cc-pvdz basis set extended with a set of mid-bond (3s3p2d1f1g) functions. The interaction energies were calculated by the supermolecular approach with the full counterpoise correction for the basis set superposition error. The calculated potential energies were fitted to an analytical expression. The calculated Ar-NCCN potential energy surface shows a global minimum at 3.35 Å, the distance between argon and centre of mass of cyanogen, for the T-shaped geometry and two local minimum at distance of 5.54 Å for the linear geometry on one side of cyanogen. Finally, the interaction second virial coefficients were calculated using the fitted potential energy surface and were compared with those obtained by the parameters of the Beattie-Bridgeman equation of states of pure argon and cyanogens fluids, approximately.

  18. Intermolecular interaction between a branching ribozyme and associated homing endonuclease mRNA

    Birgisdottir, Asa B; Nielsen, Henrik; Beckert, Bertrand;

    2011-01-01

    processing site. Upon release, the 5' end of the mRNA forms a distinct hairpin structure termed HEG P1. Our biochemical data, in concert with molecular 3D modelling, provide experimental support for an intermolecular tetraloop receptor interaction between the L9 GAAA in DiGIR1 and a GNRA tetraloop receptor...

  19. Intermolecular interactions in linear and nonlinear susceptibilities : beyond the local-field approximation

    Knoester, Jasper; Mukamel, Shaul

    1989-01-01

    Reduced equations of motion for material and radiation field variables in a molecular crystal are presented that allow us to calculate linear- and nonlinear-optical susceptibilities, accounting in a systematic way for intermolecular interactions. These equations are derived starting from the multipo

  20. Intermolecular interaction potentials of methane-argon complex calculated using LDA approaches

    Bai Yu-Lin; Chen Xiang-Rong; Zhou Xiao-Lin; Yang Xiang-Dong; Wang Hai-Yan

    2004-01-01

    The intermolecular interaction potential for methane-argon complex is calculated by local density approximation (LDA) approaches. The calculated potential has a minimum when the intermolecular distance of methane-argon complex is 6.75 a.u.; the corresponding depth of the potential is 0.0163eV which has good agreement with experimental data. We also have made a nonlinear fitting of our results for the Lennard-Jones (12-6) potential function and obtain that V(R) = 143794365.332/R12 - 3032.093/R6 (R in a.u. and V(R) in eV).

  1. Experimental and computational investigation of intermolecular interactions in cyclopentanone with methanol mixture

    Zhang, Yu-Feng; Huang, Rong-Yi; Wang, Jun-Wei; Geng, Tong-Mou; Zhao, Shun-Ping; Wu, Gen-Hua

    2014-09-01

    In this Letter, excess molar volumes, refractive index deviations, Raman spectra and quantum-chemical calculations have been used to explore the underlying intermolecular interactions in the binary mixture containing cyclopentanone (CPN) and methanol. The experimental data reveal that the 1:1 (Ia) and 1:2 (Ib) cross-associations between CPN and methanol are formed in the studied binary mixture. This result has been further corroborated via theoretical calculations. In addition, the observed 1747 and 1732 cm-1 bands can be assigned to the Cdbnd O stretching vibrations of the intermolecular cross-associations Ia and Ib, respectively, in distinct contradiction with the previous explanations.

  2. Gibb's energy and intermolecular free length of 'Borassus Flabellifier' (BF) and Adansonia digitata (AnD) aqueous binary mixture

    Phadke, Sushil; Darshan Shrivastava, Bhakt; Ujle, S. K.; Mishra, Ashutosh; Dagaonkar, N.

    2014-09-01

    One of the potential driving forces behind a chemical reaction is favourable a new quantity known as the Gibbs free energy (G) of the system, which reflects the balance between these forces. Ultrasonic velocity and absorption measurements in liquids and liquid mixtures find extensive application to study the nature of intermolecular forces. Ultrasonic velocity measurements have been successfully employed to detect weak and strong molecular interactions present in binary and ternary liquid mixtures. After measuring the density and ultrasonic velocity of aqueous solution of 'Borassus Flabellifier' BF and Adansonia digitata And, we calculated Gibb's energy and intermolecular free length. The velocity of ultrasonic waves was measured, using a multi-frequency ultrasonic interferometer with a high degree of accuracy operating Model M-84 by M/s Mittal Enterprises, New Delhi, at a fixed frequency of 2MHz. Natural sample 'Borassus Flabellifier' BF fruit pulp and Adansonia digitata AnD powder was collected from Dhar, District of MP, India for this study.

  3. Intermolecular interactions governing the partition between particulate and gas phases for typical organic pollutants

    YU HaiYing; QIAO XianLiang; YANG Ping; DING GuangHui; CHEN JingWen

    2007-01-01

    The partition coefficients between particulate and gas phases (Kp) for organic pollutants are of great importance to characterize the behavior of organic pollutants in atmosphere, and are basic data needed by ecological risk assessment. Partial least squares (PLS) regression with 16 theoretical molecular structural descriptors was used to develop polyparameter linear free energy relationship (LFER) model for Kp of 18 aliphatic hydrocarbons, 21 polycyclic aromatic hydrocarbons (PAHs), 16 polychlorinated biphenyls (PCBs) and 13 polychlorinated dibenzo-p-dioxins/dibenzofurans (PCDD/Fs). The obtained model has a good predictive ability and robustness, which can be used for estimating Kp of chemicals with similar structures. Intermolecular dispersive interactions play a leading role in governing Kp, followed by charge-transfer interactions and hindrance effects of molecular size. The respective models developed for different group compounds imply that the action mechanism is similar, and dipole-dipole and dipole-induced dipole interactions play a minor role in governing Kp of n-alkanes, PCBs and PCDD/Fs.

  4. A heuristic approach to evaluate peri interactions versus intermolecular interactions in an overcrowded naphthalene

    Sounak Sarkar

    2017-01-01

    Full Text Available Octachloronaphthalene (OCN, a serious environmental pollutant, has been investigated by charge density analysis to unravel several unexplored factors responsible for steric overcrowding. The topological features of the enigmatic peri interactions contributing to steric overcrowding are qualified and quantified from experimental and theoretical charge-density studies. A new facet in the fundamental understanding of peri interactions is revealed by NCI (non-covalent interaction analysis. The potential role of these interactions in deforming the molecular geometry and subsequent effect on aromaticity are substantiated from NICS (Nuclear Independent Chemical Shift and QTAIM (Quantum Theory of Atoms in Molecules calculations. The eye-catching dissimilarity in the out-of-plane twisting of OCN renders the molecule in an asymmetric geometry in the crystalline phase compared with symmetric geometry in the optimized solvated phase. This is uniquely characterized by their molecular electrostatic potential (MESP, respectively, and is explained in terms of conflict between two opposing forces – peri interactions, and symbiotic intermolecular Cl...Cl and Cl...π contacts.

  5. Vibrational spectroscopy on intermolecular interactions in solutions and at interfaces

    Nissink, Johannes Wilhelmus Maria

    2001-01-01

    In recent years, considerable progress has been made in the areas of molecular recognition and surface analysis. These fields meet in the field of sensor development, where the interaction between molecules and a suitably modified surface is of utmost importance. Vibrational spectroscopy is quite us

  6. INTERACTIONS: DESIGN, IMPLEMENTATION AND EVALUATION OF A COMPUTATIONAL TOOL FOR TEACHING INTERMOLECULAR FORCES IN HIGHER EDUCATION

    Francisco Geraldo Barbosa; Jair Mafezoli; Mary Anne Sousa Lima; Francisco Serra Oliveira Alexandre; Diego Macedo de Almeida; Antonio José Melo Leite Junior; José Nunes da Silva Júnior

    2015-01-01

    Intermolecular forces are a useful concept that can explain the attraction between particulate matter as well as numerous phenomena in our lives such as viscosity, solubility, drug interactions, and dyeing of fibers. However, studies show that students have difficulty understanding this important concept, which has led us to develop a free educational software in English and Portuguese. The software can be used interactively by teachers and students, thus facilitating better understanding. Pr...

  7. Intermolecular interactions in the bilirubin-cholate-silica system

    Vlasova, N. N.; Golovkova, L. P.; Severinovskaya, O. V.

    2007-06-01

    Bilirubin-cholate interactions in aqueous solutions were studied. The constants of binding of bilirubin with taurocholate dimers and taurodeoxycholate trimers were calculated. The adsorption of bilirubin and cholates on the surface of highly dispersed silica was studied. It was shown that taurine-conjugated cholates are poorly adsorbed from micellar solutions on the silica surface, the specific amount of bilirubin adsorbed decreases with increasing concentration of cholates in the solution, the affinity of free bilirubin for the silica surface is independent of the nature of the cholic acid, and that the affinity of cholate-bilirubin complexes for the silica surface is lower than the affinity of free bilirubin.

  8. Pharmaceutical cocrystals, salts and multicomponent systems; intermolecular interactions and property based design.

    Berry, David J; Steed, Jonathan W

    2017-03-23

    As small molecule drugs become harder to develop and less cost effective for patient use, efficient strategies for their property improvement become increasingly important to global health initiatives. Improvements in the physical properties of Active Pharmaceutical Ingredients (APIs), without changes in the covalent chemistry, have long been possible through the application of binary component solids. This was first achieved through the use of pharmaceutical salts, within the last 10-15years with cocrystals and more recently coamorphous systems have also been consciously applied to this problem. In order to rationally discover the best multicomponent phase for drug development, intermolecular interactions need to be considered at all stages of the process. This review highlights the current thinking in this area and the state of the art in: pharmaceutical multicomponent phase design, the intermolecular interactions in these phases, the implications of these interactions on the material properties and the pharmacokinetics in a patient.

  9. Redetermined structure, intermolecular interactions and absolute configuration of royleanone

    Hoong-Kun Fun

    2011-05-01

    Full Text Available The structure of the title diterpenoid, C20H28O3, {systematic name: (4bS,8aS-3-hydroxy-2-isopropyl-4b,8,8-trimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-1,4-dione} is confirmed [Eugster et al. (1993. Private communication (refcode HACGUN. CCDC, Union Road, Cambridge] and its packing is now described. Its absolute structure was established by refinement against data collected with Cu radiation: the two stereogenic centres both have S configurations. One cyclohexane ring adopts a chair conformation whereas the other cyclohexane ring is in a half-chair conformation and the benzoquinone ring is slightly twisted. An intramolecular O—H...O hydrogen bond generates an S(5 ring motif. In the crystal, molecules are linked into chains along [010] by O—H...O hydrogen bonds and weak C—H...O interactions. The packing also features C...O [3.131 (3 Å] short contacts.

  10. NMR detection of intermolecular interaction sites in the dimeric 5'-leader of the HIV-1 genome.

    Keane, Sarah C; Van, Verna; Frank, Heather M; Sciandra, Carly A; McCowin, Sayo; Santos, Justin; Heng, Xiao; Summers, Michael F

    2016-11-15

    HIV type-1 (HIV-1) contains a pseudodiploid RNA genome that is selected for packaging and maintained in virions as a noncovalently linked dimer. Genome dimerization is mediated by conserved elements within the 5'-leader of the RNA, including a palindromic dimer initiation signal (DIS) that has been proposed to form kissing hairpin and/or extended duplex intermolecular contacts. Here, we have applied a (2)H-edited NMR approach to directly probe for intermolecular interactions in the full-length, dimeric HIV-1 5'-leader (688 nucleotides; 230 kDa). The interface is extensive and includes DIS:DIS base pairing in an extended duplex state as well as intermolecular pairing between elements of the upstream Unique-5' (U5) sequence and those near the gag start site (AUG). Other pseudopalindromic regions of the leader, including the transcription activation (TAR), polyadenylation (PolyA), and primer binding (PBS) elements, do not participate in intermolecular base pairing. Using a (2)H-edited one-dimensional NMR approach, we also show that the extended interface structure forms on a time scale similar to that of overall RNA dimerization. Our studies indicate that a kissing dimer-mediated structure, if formed, exists only transiently and readily converts to the extended interface structure, even in the absence of the HIV-1 nucleocapsid protein or other RNA chaperones.

  11. [Mechanism of intermolecular energy transfer and reception of ultralow action by chemical and biological systems].

    Gall', L N; Gall', N R

    2009-01-01

    A novel concept of intermolecular energy transfer and reception of the ultralow action in living systems is proposed. The concept is based on the methods of nonlinear mathematical physics used in description of energy movement along molecular chains and on quantum mechanical ideas concerning signal formation in anisotropic media. A concept of a molecular cell as an indivisible structural unit and a constituent of a biological (chemical) system has been put forward and substantiated, which manifests collective features of the unity of molecules, physical fields, and energetically strained bound water media in processes of energy transfer and reception. Both intermolecular energy transfer and amplification of the ultralow action has been shown to be the components of a unified energy process in a living system, and the physical basis of both processes is the unity of molecules and water-field media in a molecular cell.

  12. Intermolecular Interactions in the TMEM16A Dimer Controlling Channel Activity

    Scudieri, Paolo; Musante, Ilaria; Gianotti, Ambra; Moran, Oscar; Galietta, Luis J. V.

    2016-12-01

    TMEM16A and TMEM16B are plasma membrane proteins with Ca2+-dependent Cl‑ channel function. By replacing the carboxy-terminus of TMEM16A with the equivalent region of TMEM16B, we obtained channels with potentiation of channel activity. Progressive shortening of the chimeric region restricted the “activating domain” to a short sequence close to the last transmembrane domain and led to TMEM16A channels with high activity at very low intracellular Ca2+ concentrations. To elucidate the molecular mechanism underlying this effect, we carried out experiments based on double chimeras, Forster resonance energy transfer, and intermolecular cross-linking. We also modeled TMEM16A structure using the Nectria haematococca TMEM16 protein as template. Our results indicate that the enhanced activity in chimeric channels is due to altered interaction between the carboxy-terminus and the first intracellular loop in the TMEM16A homo-dimer. Mimicking this perturbation with a small molecule could be the basis for a pharmacological stimulation of TMEM16A-dependent Cl‑ transport.

  13. INTERACTIONS: DESIGN, IMPLEMENTATION AND EVALUATION OF A COMPUTATIONAL TOOL FOR TEACHING INTERMOLECULAR FORCES IN HIGHER EDUCATION

    Francisco Geraldo Barbosa

    2015-12-01

    Full Text Available Intermolecular forces are a useful concept that can explain the attraction between particulate matter as well as numerous phenomena in our lives such as viscosity, solubility, drug interactions, and dyeing of fibers. However, studies show that students have difficulty understanding this important concept, which has led us to develop a free educational software in English and Portuguese. The software can be used interactively by teachers and students, thus facilitating better understanding. Professors and students, both graduate and undergraduate, were questioned about the software quality and its intuitiveness of use, facility of navigation, and pedagogical application using a Likert scale. The results led to the conclusion that the developed computer application can be characterized as an auxiliary tool to assist teachers in their lectures and students in their learning process of intermolecular forces.

  14. Intermolecular interactions between imidazole derivatives intercalated in layered solids. Substituent group effect

    González, M.; Lemus-Santana, A.A. [Centro de Investigación en Ciencia Aplicada y Tecnología Avanzada, Unidad Legaria, Instituto Politécnico Nacional, México, DF (Mexico); Rodríguez-Hernández, J. [Centro de Investigación en Ciencia Aplicada y Tecnología Avanzada, Unidad Legaria, Instituto Politécnico Nacional, México, DF (Mexico); Instituto de Ciencia y Tecnología de Materiales, Universidad de La Habana, Havana (Cuba); Aguirre-Velez, C.I. [Centro de Investigación en Ciencia Aplicada y Tecnología Avanzada, Unidad Legaria, Instituto Politécnico Nacional, México, DF (Mexico); Knobel, M. [Institute of Physics “Gleb Wataghin”, UNICAMP, 13083-970 Campinas, SP (Brazil); Reguera, E., E-mail: edilso.reguera@gmail.com [Centro de Investigación en Ciencia Aplicada y Tecnología Avanzada, Unidad Legaria, Instituto Politécnico Nacional, México, DF (Mexico)

    2013-08-15

    This study sheds light on the intermolecular interactions between imidazole derive molecules (2-methyl-imidazole, 2-ethyl-imidazole and benzimidazole) intercalated in T[Ni(CN){sub 4}] layers to form a solid of formula unit T(ImD){sub 2}[Ni(CN){sub 4}]. These hybrid inorganic–organic solids were prepared by soft chemical routes and their crystal structures solved and refined from X-ray powder diffraction data. The involved imidazole derivative molecules were found coordinated through the pyridinic N atom to the axial positions for the metal T in the T[Ni(CN){sub 4}] layer. In the interlayers region ligand molecules from neighboring layers remain stacked in a face-to-face configuration through dipole–dipole and quadrupole–quadrupole interactions. These intermolecular interactions show a pronounced dependence on the substituent group and are responsible for an ImD-pillaring concatenation of adjacent layers. This is supported by the structural information and the recorded magnetic data in the 2–300 K temperature range. The samples containing Co and Ni are characterized by presence of spin–orbit coupling and pronounced temperature dependence for the effective magnetic moment except for 2-ethyl-imidazole related to the local distortion for the metal coordination environment. For this last one ligand a weak ferromagnetic ordering ascribed to a super-exchange interaction between T metals from neighboring layers through the ligands π–π interaction was detected. - Graphical abstract: In the interlayers region imidazole derivative molecules are oriented according to their dipolar and quadrupolar interactions and minimizing the steric impediment. Highlights: • Imidazole derivatives intercalation compounds. • Intermolecular interaction between intercalated imidazole derivatives. • Hybrid inorganic–organic solids. • Pi–pi interactions and ferromagnetic coupling. • Dipolar and quadrupolar interactions between intercalated imidazole derivatives.

  15. Correlated and cooperative motions in segmental relaxation: Influence of constitutive unit weight and intermolecular interactions

    Rijal, Bidur; Soto Puente, Jorge Arturo; Atawa, Bienvenu; Delbreilh, Laurent; Fatyeyeva, Kateryna; Saiter, Allisson; Dargent, Eric

    2016-12-01

    This work clarifies the notion of correlated and cooperative motions appearing during the α-relaxation process through the role of the molecular weight of the constitutive units and of the interchain dipolar interactions. By studying amorphous copolymers of poly(ethylene-co-vinyl acetate) with different vinyl acetate contents, we show that the correlated motions are not sensitive to the interchain dipolar interactions, in contrast to the cooperative motions, which increase with a strengthening of the intermolecular interactions for this sample family. Concerning the influence of the molecular weight m0, the notion of "correlated motions" seems to be equivalent to the notion of "cooperative motions" only for low m0 systems.

  16. Profile of the intermolecular forces governing the interaction of drugs with mucin.

    Caron, Giulia; Visentin, Sonja; Pontremoli, Carlotta; Ermondi, Giuseppe

    2015-07-05

    The study highlights the balance of the intermolecular forces governing the interaction between drugs and mucin. The interaction strength is expressed as a retention factor k (data retrieved from the literature (Gargano et al., 2014)) obtained by a new bio-affinity chromatographic method in which the stationary phase is based on covalently immobilized mucin (porcine gastric mucin, PGM). A quantitative structure-property relationship (QSPR) between logk and 82 VolSurf+ descriptors was established and mechanistically interpreted. Results evidence that all blocks contribute similarly to the model; moreover, hydrogen bonding donor (HBD) properties of solutes favor the interaction with mucin; and thus, support their detrimental role on drug permeability.

  17. Photo-induced spin transition of Iron(III) compounds with pi-pi intermolecular interactions.

    Hayami, Shinya; Hiki, Kenji; Kawahara, Takayoshi; Maeda, Yonezo; Urakami, Daisuke; Inoue, Katsuya; Ohama, Mitsuo; Kawata, Satoshi; Sato, Osamu

    2009-01-01

    Iron(III) spin-crossover compounds [Fe(pap)(2)]ClO(4) (1), [Fe(pap)(2)]BF(4) (2), [Fe(pap)(2)]PF(6) (3), [Fe(qsal)(2)]NCS (4), and [Fe(qsal)(2)]NCSe (5) (Hpap=2-(2-pyridylmethyleneamino)phenol and Hqsal=2-[(8-quinolinylimino)methyl]phenol) were prepared and their spin-transition properties investigated by magnetic susceptibility and Mössbauer spectroscopy measurements. The iron(III) compounds exhibited spin transition with thermal hysteresis. Single crystals of the iron(III) compounds were obtained as suitable solvent adducts for X-ray analysis, and structures in high-spin (HS) and low-spin (LS) states were revealed. Light-induced excited-spin-state trapping (LIESST) effects of the iron(III) compounds were induced by light irradiation at 532 nm for 1-3 and at 800 nm for 4 and 5. The activation energy E(a) and the low-temperature tunneling rate k(HL)(T-->0) of iron(III) LIESST compound 1 were estimated to be 1079 cm(-1) and 2.4x10(-8) s(-1), respectively, by HS-->LS relaxation experiments. The Huang-Rhys factor S of 1 was also estimated to be 50, which was similar to that expected for iron(II) complexes. It is thought that the slow relaxation in iron(III) systems is achieved by the large structural distortion between HS and LS states. Introduction of strong intermolecular interactions, such as pi-pi stacking, can also play an important role in the relaxation behavior, because it can enhance the structural distortion of the LIESST complex.

  18. Intermolecular Interactions between Eosin Y and Caffeine Using 1H-NMR Spectroscopy

    Macduff O. Okuom

    2013-01-01

    Full Text Available DETECHIP has been used in testing analytes including caffeine, cocaine, and tetrahydrocannabinol (THC from marijuana, as well as date rape and club drugs such as flunitrazepam, gamma-hydroxybutyric acid (GHB, and methamphetamine. This study investigates the intermolecular interaction between DETECHIP sensor eosin Y (DC1 and the analyte (caffeine that is responsible for the fluorescence and color changes observed in the actual array. Using 1H-NMR, 1H-COSY, and 1H-DOSY NMR methods, a proton exchange from C-8 of caffeine to eosin Y is proposed.

  19. Direction-dependent intermolecular interactions: catechol on TiO2(110)-1×1

    Li, Shao-Chun; Diebold, Ulrike

    2009-08-01

    The adsorption of a submonolayer of catechol (C6H6O2) on the rutile TiO2(110)-1×1 surface has been investigated by Scanning Tunneling Microscopy (STM). The catechol molecules are preferentially adsorbed on the surface 5-fold coordinated Ti4+ sites, and occupy two neighboring lattice Ti sites. No preference for adsorption at surface step edges is observed at room temperature. A statistical analysis of intermolecular distances demonstrates that the interaction between the molecules strongly depends on the surface crystallographic direction: catechol molecules exhibit attractive interaction along [1-1 0], while they repel each other along the [001] direction. The attractive interaction is proposed to be caused by the coupling of π bonding electrons and the repulsive interaction is possibly mediated by substrate.

  20. Ab initio Calculation of Intermolecular Dispersion Energy and Induction Energy of Nitramide Dimer

    SONG, Hua-Jie(宋华杰); XIAO, He-Ming(肖鹤鸣); DONG, Hai-Shan(董海山); HUANG, Yi-Gang(黄奕刚); LONG, Xin-Ping(龙新平); TANG, Yei-Peng(汤业鹏)

    2004-01-01

    The dispersion energies, induction energies and their exchange counterparts (exchange-dispersion and exchange-induction energies) between two interacting nitramide molecules at several separations are derived based upon symmetry-adapted perturbation theory (SAPT). The results show that (1) the effect of intramonomer electron correlation on dispersion energies and induction energies for nitramide dimer system is remarkable especially in the region near the van der Waals minimum distance (0.42 nm). (2) At smaller separations the dispersion energies and the induction energies are largely quenched by their exchange counterparts, and this case in induction interaction is much more remarkable than in dispersion interaction. (3) Since at shorter distances there exists the strong short-range interaction due to electron transfer which quickly decays and even disappears at larger separations, the two different R-dependency formulae of induction energies were found: one is ca. R-12.7 at short distances, and the other ca. R-7.0 at large separations. The latter R-dependency is similar to that (ca. R-7.2) of dispersion. (4) In the case of strong polar interaction existing in nitramide dimer, the "true" induction correlation terms of higher order than tE(22)ind may be important.

  1. Intermolecular forces.

    Buckingham, A D

    1975-11-06

    The nature of molecular interactions is examined. Intermolecular forces are divided into long-range and short-range components; the former operate at distances where the effects of electron exchange are negligible and decrease as an inverse power of the separation. The long-range interactions may be subdividied into electrostatic, induction and dispersion contributions, where the electrostatic component is the interaction of the permanent charge distributions and the others originate in the fluctuations in the distributions. Typical magnitudes of the various contributions are given. The forces between macroscopic bodies are briefly considered, as are the effects of a medium. Some of the manifestations of molecular interactions are discussed.

  2. Noncovalent Intermolecular Interactions in Organic Electronic Materials: Implications for the Molecular Packing vs Electronic Properties of Acenes

    Sutton, Christopher

    2015-10-30

    Noncovalent intermolecular interactions, which can be tuned through the toolbox of synthetic chemistry, determine not only the molecular packing but also the resulting electronic, optical, and mechanical properties of materials derived from π-conjugated molecules, oligomers, and polymers. Here, we provide an overview of the theoretical underpinnings of noncovalent intermolecular interactions and briefly discuss the computational chemistry approaches used to understand the magnitude of these interactions. These methodologies are then exploited to illustrate how noncovalent intermolecular interactions impact important electronic properties-such as the electronic coupling between adjacent molecules, a key parameter for charge-carrier transport-through a comparison between the prototype organic semiconductor pentacene with a series of N-substituted heteropentacenes. Incorporating an understanding of these interactions into the design of organic semiconductors can assist in developing novel materials systems from this fascinating molecular class. © 2015 American Chemical Society.

  3. Pressure Effects on the Intermolecular Interaction Potential of Condensed Protein Solutions.

    Winter, Roland

    2015-01-01

    Knowledge of the intermolecular interaction potential of proteins as a function of their solution conditions is essential for understanding protein aggregation, crystallization, and the phase behavior of proteins in general. Here, we report on a combined small-angle X-ray scattering and liquid-state theoretical approach to study dense lysozyme solutions as a function of temperature and pressure, but also in the presence of salts and osmolytes of different nature. We show that the pressure-dependent interaction potential of lysozyme changes in a nonlinear fashion over a wide range of temperatures, salt and protein concentrations, indicating that changes of the bulk water structure mediate the pressure dependence of the intermolecular forces. We present also results on the effect of high hydrostatic pressure on the phase behavior of dense lysozyme solutions in the liquid-liquid phase-coexistence region. As also shown in this study, the application of pressure can be used to fine-tune the second virial coefficient of protein solutions, which can be used to control nucleation rates and hence protein crystallization, or to prevent protein aggregation. Moreover, these results are also important for understanding the hydration behavior of biological matter under extreme environmental conditions, and the high stability of dense protein solutions (as they occur intracellularly) in organisms thriving under hydrostatic pressure conditions such as in the deep sea, where pressures up to the 100 MPa-level are reached.

  4. Binding Cellulose and Chitosan via Intermolecular Inclusion Interaction: Synthesis and Characterisation of Gel

    Jiufang Duan

    2015-01-01

    Full Text Available A novel cellulose-chitosan gel was successfully prepared in three steps: (1 ferrocene- (Fc- cellulose with degrees of substitution (DS of 0.5 wt% was synthesised by ferrocenecarboxylic acid and cellulose within dimethylacetamide/lithium chloride (DMAc/LiCl; (2 the β-cyclodextrin (β-CD groups were introduced onto the chitosan chains by reacting chitosan with epichlorohydrin in dimethyl sulphoxide and a DS of 0.35 wt%; (3 thus, the cellulose-chitosan gel was obtained via an intermolecular inclusion interaction of Fc-cellulose and β-CD-chitosan in DMA/LiCl, that is, by an intermolecular inclusion interaction, between the Fc groups of cellulose and the β-CD groups on the chitosan backbone at room temperature. The successful synthesis of Fc-cellulose and β-CD-chitosan was characterised by 13C-NMR spectroscopy. The gel based on β-CD-chitosan and Fc-cellulose was formed under mild conditions which can engender autonomous healing between cut surfaces after 24 hours: the gel cannot self-heal while the cut surfaces were coated with a solution of a competitive guest (adamantane acid. The cellulose-chitosan complex made by this method underwent self-healing. Therefore, this study provided a novel method of expanding the application of chitosan by binding it with another polymer.

  5. The Cr+-D2 cation complex: Accurate experimental dissociation energy, intermolecular bond length, and vibrational parameters

    Dryza, V.; Bieske, E. J.

    2009-10-01

    The infrared spectrum of the T-shaped C52r+-D2 complex is measured over the 2742-2820 cm-1 range by detecting Cr+ photofragments. The main band, due to the D-D stretch excitation, is shifted at 215 cm-1 to lower energy from the Q01 transition of the free D2 molecule and displays clearly resolved rovibrational transitions. Observation of a photodissociation onset for the N'=8 rotational level is used to infer that the dissociation energy of Cr+-D2, with respect to ground-state Cr+ and D2 fragments, lies between 2839.7 and 2856.9 cm-1. Perturbations to the upper state levels are presumed to arise from interactions with quasibound combination levels involving the intermolecular stretch and bend vibrational modes. A vibrationally averaged Cr+⋯D2 separation of 2.023 Å and an estimate of 394 cm-1 for the intermolecular harmonic stretching frequency are derived from the measured rotational constants.

  6. The Cr(+)-D(2) cation complex: Accurate experimental dissociation energy, intermolecular bond length, and vibrational parameters.

    Dryza, V; Bieske, E J

    2009-10-28

    The infrared spectrum of the T-shaped (52)Cr(+)-D(2) complex is measured over the 2742-2820 cm(-1) range by detecting Cr(+) photofragments. The main band, due to the D-D stretch excitation, is shifted at 215 cm(-1) to lower energy from the Q(0) (1) transition of the free D(2) molecule and displays clearly resolved rovibrational transitions. Observation of a photodissociation onset for the N(')=8 rotational level is used to infer that the dissociation energy of Cr(+)-D(2), with respect to ground-state Cr(+) and D(2) fragments, lies between 2839.7 and 2856.9 cm(-1). Perturbations to the upper state levels are presumed to arise from interactions with quasibound combination levels involving the intermolecular stretch and bend vibrational modes. A vibrationally averaged Cr(+)...D(2) separation of 2.023 A and an estimate of 394 cm(-1) for the intermolecular harmonic stretching frequency are derived from the measured rotational constants.

  7. Ab initio Study on the Intermolecular Interaction and Thermo dynamic Properties of Methyl Nitrate Dimer

    谭金芝; 肖鹤鸣; 贡雪东; 李金山

    2001-01-01

    Three stable dimers of methyl nitrate have been obtained and their geometries have been fully optimized at the HF/6-31G*level. Binding energies have been calculated with correction for the basis set superposition error (BSSE) and zero point energy (ZPE). The cyclic overlap-type structure, the binding energy of which is 11.97 kJ/mol at the MP4SDTQ/6-31G*∥HF/6-31G* level, is the most stable. No intermolecular hydrogen bond was found, and the charge transfer between two subsystems is minute. The thermodynamic properties of methyl nitrate and its dimers have been calculated based on the vibrational analysis and statistical thermodynamics.

  8. Crystal structures and intermolecular interactions of two novel antioxidant triazolyl-benzimidazole compounds

    Karayel, A., E-mail: matchlessjimmy@163.com, E-mail: yccaoh@hotmail.com; Özbey, S. [Hacettepe University, Physics Engineering Department (Turkey); Ayhan-Kılcıgil, G.; Kuş, C. [Ankara University, Department of Pharmaceutical Chemistry, Faculty of Pharmacy (Turkey)

    2015-12-15

    The crystal structures of 5-(2-(p-chlorophenylbenzimidazol-1-yl-methyl)-4-(3-fluorophenyl)-2, 4-dihydro-[1,2,4]-triazole-3-thione (G6C) and 5-(2-(p-chlorophenylbenzimidazol-1-yl-methyl)-4-(2-methylphenyl)-2, 4-dihydro-[1,2,4]-triazole-3-thione (G4C) have been determined by single-crystal X-ray diffraction. Benzimidazole ring systems in both molecules are planar. The triazole part is almost perpendicular to the phenyl and the benzimidazole parts of the molecules in order to avoid steric interactions between the rings. The crystal structures are stabilized by intermolecular hydrogen bonds between the amino group of the triazole and the nitrogen atom of benzimidazole of a neighboring molecule.

  9. Local modification of intermolecular interactions at a sub-molecule level

    Song, Sang Yong; Jeong, Yong Chan; Kim, Youngjae; Kang, Joongoo; Seo, Jungpil

    2016-10-01

    The local modification of intermolecular interactions in nickel-phthalocyanine molecules (NiPCs) is investigated on an Au(111) substrate using scanning tunneling microscopy. When the molecules are physisorbed on the substrate, they repel each other due to induced charge dipole moments. However, when the NiPC is chemisorbed on the substrate through the dehydrogenation of one of its ligands by a bias pulse, we find that a nearby physisorbed NiPC is attracted to the dehydrogenated ligand and trapped. Using our experimental results in combination with density functional theory calculations, we show that the observed attraction can be ascribed to the local charge redistribution around the dehydrogenated ligand of the chemisorbed NiPC. Furthermore, we demonstrate that desorption of the attracted NiPC from the trapped site can be readily controlled by changing the density of NiPCs around the dehydrogenated ligand.

  10. The effect of the intermolecular potential formulation on the state-selected energy exchange rate coefficients in N2-N2 collisions.

    Kurnosov, Alexander; Cacciatore, Mario; Laganà, Antonio; Pirani, Fernando; Bartolomei, Massimiliano; Garcia, Ernesto

    2014-04-05

    The rate coefficients for N2-N2 collision-induced vibrational energy exchange (important for the enhancement of several modern innovative technologies) have been computed over a wide range of temperature. Potential energy surfaces based on different formulations of the intramolecular and intermolecular components of the interaction have been used to compute quasiclassically and semiclassically some vibrational to vibrational energy transfer rate coefficients. Related outcomes have been rationalized in terms of state-to-state probabilities and cross sections for quasi-resonant transitions and deexcitations from the first excited vibrational level (for which experimental information are available). On this ground, it has been possible to spot critical differences on the vibrational energy exchange mechanisms supported by the different surfaces (mainly by their intermolecular components) in the low collision energy regime, though still effective for temperatures as high as 10,000 K. It was found, in particular, that the most recently proposed intermolecular potential becomes the most effective in promoting vibrational energy exchange near threshold temperatures and has a behavior opposite to the previously proposed one when varying the coupling of vibration with the other degrees of freedom.

  11. Chemical Dynamics Simulations of Intermolecular Energy Transfer: Azulene + N2 Collisions.

    Kim, Hyunsik; Paul, Amit K; Pratihar, Subha; Hase, William L

    2016-07-14

    Chemical dynamics simulations were performed to investigate collisional energy transfer from highly vibrationally excited azulene (Az*) in a N2 bath. The intermolecular potential between Az and N2, used for the simulations, was determined from MP2/6-31+G* ab initio calculations. Az* is prepared with an 87.5 kcal/mol excitation energy by using quantum microcanonical sampling, including its 95.7 kcal/mol zero-point energy. The average energy of Az* versus time, obtained from the simulations, shows different rates of Az* deactivation depending on the N2 bath density. Using the N2 bath density and Lennard-Jones collision number, the average energy transfer per collision ⟨ΔEc⟩ was obtained for Az* as it is collisionally relaxed. By comparing ⟨ΔEc⟩ versus the bath density, the single collision limiting density was found for energy transfer. The resulting ⟨ΔEc⟩, for an 87.5 kcal/mol excitation energy, is 0.30 ± 0.01 and 0.32 ± 0.01 kcal/mol for harmonic and anharmonic Az potentials, respectively. For comparison, the experimental value is 0.57 ± 0.11 kcal/mol. During Az* relaxation there is no appreciable energy transfer to Az translation and rotation, and the energy transfer is to the N2 bath.

  12. Ab initio intermolecular potential energy surface of He-LiH

    鄢国森; 杨明晖; 谢代前

    1997-01-01

    The intermolecular potential energy surface of He-LiH complex was studied using the full-electronic complete forth-order Miller-Plesset perturbation (MPPT) method.In ab initio calculations,the bond length of LiH was fixed at 0 159 5 nm.The potential has two local minima of Vm=-179.93 cm for the linear He LiH geormetrv at Rm=0.227 nm and Vm=-10.44 cm-1 for the linear He-HL1 geometry at Rm=0.516 nm The potemal exhibits strong anisotropy The analytic potential function with 31 parameters was determined by fitting to the calculated ab,mtio potentials The influence of variation of LiH bond length on the potential energy surface was also studied

  13. Intercalation of organic molecules in 2D copper (II) nitroprusside: Intermolecular interactions and magnetic properties

    Osiry, H.; Cano, A.; Lemus-Santana, A.A.; Rodríguez, A. [Centro de Investigación en Ciencia Aplicada y Tecnología Avanzada, Unidad Legaria, Instituto Politécnico Nacional (Mexico); Carbonio, R.E. [INFIQC-CONICET, Departamento de Físico Química, Facultad de Ciencias Químicas, Universidad Nacional de Córdoba, X5000HUA Córdoba (Argentina); Reguera, E., E-mail: edilso.reguera@gmail.com [Centro de Investigación en Ciencia Aplicada y Tecnología Avanzada, Unidad Legaria, Instituto Politécnico Nacional (Mexico)

    2015-10-15

    This contribution discusses the intercalation of imidazole and its 2-ethyl derivative, and pyridine in 2D copper nitroprusside. In the interlayer region, neighboring molecules remain interacting throu gh their dipole and quadrupole moments, which supports the solid 3D crystal structure. The crystal structure of this series of intercalation compounds was solved and refined from powder X-ray diffraction patterns complemented with spectroscopic information. The intermolecular interactions were studied from the refined crystal structures and low temperature magnetic measurements. Due to strong attractive forces between neighboring molecules, the resulting π–π cloud overlapping enables the ferromagnetic coupling between metal centers on neighboring layers, which was actually observed for the solids containing imidazole and pyridine as intercalated molecules. For these two solids, the magnetic data were properly described with a model of six neighbors. For the solid containing 2-ethylimidazole and for 2D copper nitroprusside, a model of four neighbors in a plane is sufficient to obtain a reliable data fitting. - Highlights: • Intercalation of organic molecules in 2D copper (II) nitroprusside. • Molecular properties of intercalation compounds of 2D copper (II) nitroprusside. • Magnetic properties of hybrid inorganic–organic solids. • Hybrid inorganic–organic 3D framework.

  14. Anti-plasticizing effect of amorphous indomethacin induced by specific intermolecular interactions with PVA copolymer.

    Ueda, Hiroshi; Aikawa, Shohei; Kashima, Yousuke; Kikuchi, Junko; Ida, Yasuo; Tanino, Tadatsugu; Kadota, Kazunori; Tozuka, Yuichi

    2014-09-01

    The mechanism of how poly(vinyl alcohol-co-acrylic acid-co-methyl methacrylate) (PVA copolymer) stabilizes an amorphous drug was investigated. Solid dispersions of PVA copolymer, poly(vinyl pyrrolidone) (PVP), and poly(vinyl pyrrolidone-co-vinyl acetate) (PVPVA) with indomethacin (IMC) were prepared. The glass transition temperature (Tg)-proportion profiles were evaluated by differential scanning calorimetry (DSC). General Tg profiles decreasing with the IMC ratio were observed for IMC-PVP and IMC-PVPVA samples. An interesting antiplasticizing effect of IMC on PVA copolymer was observed; Tg increased up to 20% IMC ratio. Further addition of IMC caused moderate reduction with positive deviation from theoretical values. Specific hydrophilic and hydrophobic interactions between IMC and PVA copolymer were revealed by infrared spectra. The indole amide of IMC played an important role in hydrogen bonding with PVA copolymer, but not with PVP and PVPVA. X-ray diffraction findings and the endotherm on DSC profiles suggested that PVA copolymer could form a semicrystalline structure and a possibility of correlation of the crystallographic nature with its low hygroscopicity was suggested. PVA copolymer was able to prevent crystallization of amorphous IMC through both low hygroscopicity and the formation of a specific intermolecular interaction compared with that with PVP and PVPVA.

  15. Intermolecular Interaction Potentials of CH4-Ne Complex Calculated with Local Density Approximation Methods

    BAI Yu-Lin; CHENG Xiao-Hong; CHEN Xiang-Rong; YANG Xiang-Dong; ZHU Jun

    2004-01-01

    @@ The intermolecular interactions potentials for two configurations of CH4-Ne complex are calculated with local density approximation methods in the frame of density functional theory. It is found that the calculated potentials have two minima when the distance between the carbon atom of CH4 and the Ne atom takes R = 5.80 a.u.and 6.20a. u. for both the two configurations. For the edge configuration, the corresponding depth of the potential is 0.0669536 eV and 0.0671416 eV. For the face configuration, the corresponding depth of the potential is 0.0737956 eV and 0.0645506 eV. The global minimum occurs at R = 5.80 a.u. for the face configuration with a depth of the potential 0.0737956 eV. The depths of our calculation are in better agreement with the experimental data than the quantum chemical calculation approach, while the position of minimum potential for our calculation is underestimated.

  16. MECHANICAL RELAXATION AND INTERMOLECULAR INTERACTION IN EPOXY RESINS/POLY (ETHYLENE OXIDE)BLENDS CURED WITH PHTHALIC ANHYDRIDE

    LUO Xiaolie; ZHENG Sixun; MA Dezhu; HU Keliang

    1995-01-01

    The miscibility of the blend,composed of a bisphenol A epoxy resins (Diglycidyl etherof bisphenol A) (DGEBA) and poly(ethylene oxide) (PEO) and crosslinked by phthalicanhydride (PA) was studied using dynamic mechanical method. Single glass transitiontemperatures intermediate between the two pure components were observed for all blendlevels. The secondary relaxation mechanism should relate to not only diester linkage, butalso hydroxyether structural unit in the system. Fourier transform infrared spectroscopy(FTIR) is applied to study the curing reaction and intermolecular specific interaction of thesystem. The results indicate the PEO participates the crosslinking reaction, accelerates thecuring reaction and make the reaction more perfect. The shifts of the hydroxyl band andcarbonyl band demonstrate the presence of the intermolecular interaction in the curedblend. Moreover, the molecular interaction between the side hydroxyl in the hydroxyetherunits and the ether bond in PEO macromolecules is stronger.

  17. Intermolecular vs molecule–substrate interactions: A combined STM and theoretical study of supramolecular phases on graphene/Ru(0001

    Michael Roos

    2011-07-01

    Full Text Available The competition between intermolecular interactions and long-range lateral variations in the substrate–adsorbate interaction was studied by scanning tunnelling microscopy (STM and force field based calculations, by comparing the phase formation of (sub- monolayers of the organic molecules (i 2-phenyl-4,6-bis(6-(pyridin-3-yl-4-(pyridin-3-ylpyridin-2-ylpyrimidine (3,3'-BTP and (ii 3,4,9,10-perylene tetracarboxylic-dianhydride (PTCDA on graphene/Ru(0001. For PTCDA adsorption, a 2D adlayer phase was formed, which extended over large areas, while for 3,3'-BTP adsorption linear or ring like structures were formed, which exclusively populated the areas between the maxima of the moiré structure of the buckled graphene layer. The consequences for the competing intermolecular interactions and corrugation in the adsorption potential are discussed and compared with the theoretical results.

  18. Intermolecular vs molecule-substrate interactions: A combined STM and theoretical study of supramolecular phases on graphene/Ru(0001).

    Roos, Michael; Uhl, Benedikt; Künzel, Daniela; Hoster, Harry E; Groß, Axel; Behm, R Jürgen

    2011-01-01

    The competition between intermolecular interactions and long-range lateral variations in the substrate-adsorbate interaction was studied by scanning tunnelling microscopy (STM) and force field based calculations, by comparing the phase formation of (sub-) monolayers of the organic molecules (i) 2-phenyl-4,6-bis(6-(pyridin-3-yl)-4-(pyridin-3-yl)pyridin-2-yl)pyrimidine (3,3'-BTP) and (ii) 3,4,9,10-perylene tetracarboxylic-dianhydride (PTCDA) on graphene/Ru(0001). For PTCDA adsorption, a 2D adlayer phase was formed, which extended over large areas, while for 3,3'-BTP adsorption linear or ring like structures were formed, which exclusively populated the areas between the maxima of the moiré structure of the buckled graphene layer. The consequences for the competing intermolecular interactions and corrugation in the adsorption potential are discussed and compared with the theoretical results.

  19. Intermolecular vs molecule–substrate interactions: A combined STM and theoretical study of supramolecular phases on graphene/Ru(0001)

    Roos, Michael; Uhl, Benedikt; Künzel, Daniela; Hoster, Harry E; Groß, Axel

    2011-01-01

    Summary The competition between intermolecular interactions and long-range lateral variations in the substrate–adsorbate interaction was studied by scanning tunnelling microscopy (STM) and force field based calculations, by comparing the phase formation of (sub-) monolayers of the organic molecules (i) 2-phenyl-4,6-bis(6-(pyridin-3-yl)-4-(pyridin-3-yl)pyridin-2-yl)pyrimidine (3,3'-BTP) and (ii) 3,4,9,10-perylene tetracarboxylic-dianhydride (PTCDA) on graphene/Ru(0001). For PTCDA adsorption, a 2D adlayer phase was formed, which extended over large areas, while for 3,3'-BTP adsorption linear or ring like structures were formed, which exclusively populated the areas between the maxima of the moiré structure of the buckled graphene layer. The consequences for the competing intermolecular interactions and corrugation in the adsorption potential are discussed and compared with the theoretical results. PMID:22003444

  20. Analysis of intermolecular interactions in 3-(4-fluoro-3-phenoxyphenyl)-1-((4-methylpiperazin-1-yl)methyl)-1H-1,2,4-triazole-5-thiol

    Piyush Panini; Rahul Shukla; T P Mohan; B Vishalakshi; Deepak Chopra

    2014-09-01

    In the present study, we have prepared and structurally characterized a derivative of 1,2,4 triazoles, namely 3-(4-fluoro-3-phenoxyphenyl)-1-((4-methylpiperazin-1-yl)methyl)-1H-1,2,4-triazole-5-thiol (T-1) via single crystal X-ray diffraction. The crystal structure was observed to be stabilized by the presence of various intermolecular interactions in the crystalline solid such as O-H…S, C-H…F, C-H…S, C-H…N, C-H…O, C-H$\\ldots$ , $\\ldots$ and $\\ldots$ intermolecular interactions. The interaction energy of these interactions was evaluated through PIXEL method with decomposition of the total energy into the coulombic, polarization, dispersion and repulsion contribution. The study of the nature of H-bonds with sulfur reveals that stabilization due to contribution from polarization plays a significant role. It is noteworthy that the presence of the solvent molecules in the crystal structure were observed to provide stabilization to an otherwise destabilized molecular pair (comprising of two molecules of 1,2,4 triazoles in the asymmetric unit).

  1. DFT study of the conductance of molecular wire: The effect of coupling geometry and intermolecular interaction on the transport properties

    QI; Yuanhua; GUAN; Daren; LIU; Chengbu

    2006-01-01

    The density functional theory (DFT) combining with the non-equilibrium Green functions (NEGF) method is applied to the study of the electronic transport properties for a Di-thiol-benzene (DTB) molecule coupled to two Au(111) surfaces. The dependence of the transport properties on the bias, the coupling geometry of the molecule-electrode interface, and the intermolecular interaction are examined in detail. The results show that the existence of the hydrogen atom at the end of the DTB molecule would significantly decrease the transmission coefficients, and then the differential conductance (dI/dV). By changing the position of the DTB molecule located between two electrodes a maximum value of calculated current is observed. It is also found that the intermolecular interaction will strongly influence the transport properties of the system studied.

  2. Rubrene: The interplay between intramolecular and intermolecular interactions determines the planarization of its tetracene core in the solid state

    Sutton, Christopher

    2015-06-15

    Rubrene is one of the most studied molecular semiconductors; its chemical structure consists of a tetracene backbone with four phenyl rings appended to the two central fused rings. Derivatization of these phenyl rings can lead to two very different solid-state molecular conformations and packings: One in which the tetracene core is planar and there exists substantive overlap among neighboring π-conjugated backbones; and another where the tetracene core is twisted and the overlap of neighboring π-conjugated backbones is completely disrupted. State-of-the-art electronic-structure calculations show for all isolated rubrene derivatives that the twisted conformation is more favorable (by -1.7 to -4.1 kcal mol-1), which is a consequence of energetically unfavorable exchange-repulsion interactions among the phenyl side groups. Calculations based on available crystallographic structures reveal that planar conformations of the tetracene core in the solid state result from intermolecular interactions that can be tuned through well-chosen functionalization of the phenyl side groups, and lead to improved intermolecular electronic couplings. Understanding the interplay of these intramolecular and intermolecular interactions provides insight into how to chemically modify rubrene and similar molecular semiconductors to improve the intrinsic materials electronic properties.

  3. Theory of intermolecular forces

    Margenau, H; Ter Haar, D

    1971-01-01

    Theory of Intermolecular Forces deals with the exposition of the principles and techniques of the theory of intermolecular forces. The text focuses on the basic theory and surveys other aspects, with particular attention to relevant experiments. The initial chapters introduce the reader to the history of intermolecular forces. Succeeding chapters present topics on short, intermediate, and long range atomic interactions; properties of Coulomb interactions; shape-dependent forces between molecules; and physical adsorption. The book will be of good use to experts and students of quantum mechanics

  4. Transport properties in mixtures involving carbon dioxide at low and moderate density: test of several intermolecular potential energies and comparison with experiment

    Moghadasi, Jalil; Yousefi, Fakhri; Papari, Mohammad Mehdi; Faghihi, Mohammad Ali; Mohsenipour, Ali Asghar

    2009-09-01

    It is the purpose of this paper to extract unlike intermolecular potential energies of five carbon dioxide-based binary gas mixtures including CO2-He, CO2-Ne, CO2-Ar, CO2-Kr, and CO2-Xe from viscosity data and compare the calculated potentials with other models potential energy reported in literature. Then, dilute transport properties consisting of viscosity, diffusion coefficient, thermal diffusion factor, and thermal conductivity of aforementioned mixtures are calculated from the calculated potential energies and compared with literature data. Rather accurate correlations for the viscosity coefficient of afore-cited mixtures embracing the temperature range 200 K < T < 3273.15 K is reproduced from the present unlike intermolecular potentials energy. Our estimated accuracies for the viscosity are to within ±2%. In addition, the calculated potential energies are used to present smooth correlations for other transport properties. The accuracies of the binary diffusion coefficients are of the order of ±3%. Finally, the unlike interaction energy and the calculated low density viscosity have been employed to calculate high density viscosities using Vesovic-Wakeham method.

  5. Relativistic effects in the intermolecular interaction-induced nuclear magnetic resonance parameters of xenon dimer

    Hanni, Matti; Lantto, Perttu; Ilias, Miroslav;

    2007-01-01

    Relativistic effects on the 129Xe nuclear magnetic resonance shielding and 131Xe nuclear quadrupole coupling (NQC) tensors are examined in the weakly bound Xe2 system at different levels of theory including the relativistic four-component Dirac-Hartree-Fock (DHF) method. The intermolecular...

  6. Optical properties of azobenzene-functionalized self-assembled monolayers: Intermolecular coupling and many-body interactions

    Cocchi, Caterina; Moldt, Thomas; Gahl, Cornelius; Weinelt, Martin; Draxl, Claudia

    2016-12-01

    In a joint theoretical and experimental work, the optical properties of azobenzene-functionalized self-assembled monolayers (SAMs) are studied at different molecular packing densities. Our results, based on density-functional and many-body perturbation theory, as well as on differential reflectance (DR) spectroscopy, shed light on the microscopic mechanisms ruling photo-absorption in these systems. While the optical excitations are intrinsically excitonic in nature, regardless of the molecular concentration, in densely packed SAMs intermolecular coupling and local-field effects are responsible for a sizable weakening of the exciton binding strength. Through a detailed analysis of the character of the electron-hole pairs, we show that distinct excitations involved in the photo-isomerization at low molecular concentrations are dramatically broadened by intermolecular interactions. Spectral shifts in the calculated DR spectra are in good agreement with the experimental results. Our findings represent an important step forward to rationalize the excited-state properties of these complex materials.

  7. Intermolecular interaction of thiosemicarbazone derivatives to solvents and a potential Aedes aegypti target

    da Silva, João Bosco P.; Hallwass, Fernando; da Silva, Aluizio G.; Moreira, Diogo Rodrigo; Ramos, Mozart N.; Espíndola, José Wanderlan P.; de Oliveira, Ana Daura T.; Brondani, Dalci José; Leite, Ana Cristina L.; Merz, Kenneth M.

    2015-08-01

    DFT calculations were used to access information about structure, energy and electronic properties of series of phenyl- and phenoxymethyl-(thio)semicarbazone derivatives with demonstrated activity against the larvae of Aedes aegypti in stage L4. The way as the thiosemicarbazone derivatives can interact with solvents like DMSO and water were analyzed from the comparison between calculated and experimental 1H NMR chemical shifts. The evidences of thiosemicarbazone derivatives making H-bond interaction to solvent have provide us insights on how they can interact with a potential A. aegypti's biological target, the Sterol Carrier Protein-2.

  8. Pressure--volume--temperature properties of perfluorocyclobutane: equations of state, virial coefficients, and intermolecular potential energy functions

    Douslin, D.R.; Moore, R.T.; Waddington, G.

    1959-11-01

    Studies of the pressure-volume-temperature properties of perfluorocyclobutane, in the ranges 3-394 atm and 30-350/sup 0/, yielded values of gas compressibility, critical constants, vapor pressure and orthobaric liquid and vapor densities. The results were correlated by the Beattie Bridgeman, Benedict Webb Rubin, and Martin-Hou equations of state and by the Stockmayer and the Kihara intermolecular potential energy functions. The merits of the several correlational methods are discussed.

  9. Intermolecular interactions in rifabutin-2-hydroxypropyl-β-cyclodextrin-water solutions, according to solubility data

    Anshakova, A. V.; Vinogradov, E. V.; Sedush, N. G.; Kurtikyan, T. S.; Zhokhov, S. S.; Polshakov, V. I.; Ermolenko, Yu. V.; Konyukhov, V. Yu.; Maksimenko, O. O.; Gelperin, S. E.

    2016-05-01

    The formulations of rifabutin (RB) and 2-hydroxypropyl-β-cyclodextrin (HP-β-CD), obtained using different preparation techniques, are studied by means of differential scanning calorimetry and molecular spectroscopy (FTIR, NMR, Raman scattering, and photon correlation light scattering). It is established that molecules of RB do not form inclusion complexes with the molecules of HP-β-CD, and an increase in the solubility of RB determined earlier is caused by the formation of weak intermolecular associates.

  10. Intermolecular Interactions in Crystalline Theobromine as Reflected in Electron Deformation Density and (13)C NMR Chemical Shift Tensors.

    Bouzková, Kateřina; Babinský, Martin; Novosadová, Lucie; Marek, Radek

    2013-06-11

    An understanding of the role of intermolecular interactions in crystal formation is essential to control the generation of diverse crystalline forms which is an important concern for pharmaceutical industry. Very recently, we reported a new approach to interpret the relationships between intermolecular hydrogen bonding, redistribution of electron density in the system, and NMR chemical shifts (Babinský et al. J. Phys. Chem. A, 2013, 117, 497). Here, we employ this approach to characterize a full set of crystal interactions in a sample of anhydrous theobromine as reflected in (13)C NMR chemical shift tensors (CSTs). The important intermolecular contacts are identified by comparing the DFT-calculated NMR CSTs for an isolated theobromine molecule and for clusters composed of several molecules as selected from the available X-ray diffraction data. Furthermore, electron deformation density (EDD) and shielding deformation density (SDD) in the proximity of the nuclei involved in the proposed interactions are calculated and visualized. In addition to the recently reported observations for hydrogen bonding, we focus here particularly on the stacking interactions. Although the principal relations between the EDD and CST for hydrogen bonding (HB) and stacking interactions are similar, the real-space consequences are rather different. Whereas the C-H···X hydrogen bonding influences predominantly and significantly the in-plane principal component of the (13)C CST perpendicular to the HB path and the C═O···H hydrogen bonding modulates both in-plane components of the carbonyl (13)C CST, the stacking modulates the out-of-plane electron density resulting in weak deshielding (2-8 ppm) of both in-plane principal components of the CST and weak shielding (∼ 5 ppm) of the out-of-plane component. The hydrogen-bonding and stacking interactions may add to or subtract from one another to produce total values observed experimentally. On the example of theobromine, we demonstrate

  11. Interacting Agegraphic Dark Energy

    Wei, Hao; Cai, Rong-Gen

    2007-01-01

    A new dark energy model, named "agegraphic dark energy", has been proposed recently, based on the so-called K\\'{a}rolyh\\'{a}zy uncertainty relation, which arises from quantum mechanics together with general relativity. In this note, we extend the original agegraphic dark energy model by including the interaction between agegraphic dark energy and pressureless (dark) matter. In the interacting agegraphic dark energy model, there are many interesting features different from the original agegrap...

  12. A theoretical study on the characteristics of the intermolecular interactions in the active site of human androsterone sulphotransferase: DFT calculations of NQR and NMR parameters and QTAIM analysis.

    Astani, Elahe K; Heshmati, Emran; Chen, Chun-Jung; Hadipour, Nasser L

    2016-07-01

    A theoretical study at the level of density functional theory (DFT) was performed to characterize noncovalent intermolecular interactions, especially hydrogen bond interactions, in the active site of enzyme human androsterone sulphotransferase (SULT2A1/ADT). Geometry optimization, interaction energy, (2)H, (14)N, and (17)O electric field gradient (EFG) tensors, (1)H, (13)C, (17)O, and (15)N chemical shielding (CS) tensors, Natural Bonding Orbital (NBO) analysis, and quantum theory of atoms in molecules (QTAIM) analysis of this active site were investigated. It was found that androsterone (ADT) is able to form hydrogen bonds with residues Ser80, Ile82, and His99 of the active site. The interaction energy calculations and NBO analysis revealed that the ADT molecule forms the strongest hydrogen bond with Ser80. Results revealed that ADT interacts with the other residues through electrostatic and Van der Waals interactions. Results showed that these hydrogen bonds influence on the calculated (2)H, (14)N, and (17)O quadrupole coupling constants (QCCs), as well as (1)H, (13)C, (17)O, and (15)N CS tensors. The magnitude of the QCC and CS changes at each nucleus depends directly on its amount of contribution to the hydrogen bond interaction.

  13. Intermolecular interactions at early stage of protein/detergent particle association induced by salt/polyethylene glycol mixtures.

    Odahara, Takayuki; Odahara, Koji

    2016-04-01

    Mixtures of neutral salts and polyethylene glycol are used for various purposes in biological studies. Although the effects of each component of the mixtures are theoretically well investigated, comprehension of their integrated effects remains insufficient. In this work, their roles and effects as a precipitant were clarified by studying dependence of precipitation curves on salt concentration for integral membrane protein/detergent particles of different physicochemical properties. The dependence of precipitation curves was reasonably related to intermolecular interactions among relevant molecules such as protein, detergent and polyethylene glycol by considering their physicochemical properties. The obtained relationships are useful as basic information to learn the early stage of biological macromolecular associations.

  14. Intermolecular interactions in aqueous solutions of gallic acid at 296-306 K according to spectrofluorimetry and densimetry data

    Grigoryan, K. R.; Sargsyan, L. S.

    2015-12-01

    Features of intermolecular interactions in aqueous solutions of gallic acid (GA) are studied by means of densimetry and fluorescence spectroscopy (intrinsic fluorescence, 2D spectra, and excitation/ emission matrix fluorescence spectra, 3D) at 296.15, 301.15, and 306.15 K in the concentration range of 5.88 × 10-4-5.88 × 10-2 mol L-1. It is shown by analyzing the concentration and temperature dependences of the apparent molar volumes and fluorescence parameters of GA that the equilibrium between nonassociated and associated species in the solution and the hydration of these species undergo changes.

  15. Single walled carbon nanotubes functionalized with hydrides as potential hydrogen storage media: A survey of intermolecular interactions

    Surya, V.J.; Iyakutti, K. [School of Physics, Madurai Kamaraj University, Madurai, Tamil Nadu (India); Venkataramanan, N.S.; Mizuseki, H.; Kawazoe, Y. [Institute for Materials Research, Tohoku University, Katahira Aoba-ku, Sendai (Japan)

    2011-09-15

    In this paper, we have analyzed the intermolecular interactions between H{sub 2} and single walled carbon nanotube (SWCNT)-hydride complexes and project their capability as a practicable hydrogen storage medium (HSM). In this respect, we have investigated the type of interactions namely van der Waals, electrostatic, and orbital interactions to understand the molecular hydrogen binding affinity of various systems. We found that the charge transfer effects coupled with induced electrostatic interactions are responsible for synergetic action of SWCNT and hydrides on adsorption of H{sub 2} molecules at ambient conditions. Also we have calculated the thermodynamically usable capacity of hydrogen in all the systems. This study enables one to identify and design potential hydrogen storage materials. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  16. Lack of evidence for intermolecular epistatic interactions between adiponectin and resistin gene polymorphisms in Malaysian male subjects

    Cia-Hin Lau

    2012-01-01

    Full Text Available Epistasis (gene-gene interaction is a ubiquitous component of the genetic architecture of complex traits such as susceptibility to common human diseases. Given the strong negative correlation between circulating adiponectin and resistin levels, the potential intermolecular epistatic interactions between ADIPOQ (SNP+45T > G, SNP+276G > T, SNP+639T > C and SNP+1212A > G and RETN (SNP-420C > G and SNP+299G > A gene polymorphisms in the genetic risk underlying type 2 diabetes (T2DM and metabolic syndrome (MS were assessed. The potential mutual influence of the ADIPOQ and RETN genes on their adipokine levels was also examined. The rare homozygous genotype (risk alleles of SNP-420C > G at the RETN locus tended to be co-inherited together with the common homozygous genotypes (protective alleles of SNP+639T > C and SNP+1212A > G at the ADIPOQ locus. Despite the close structural relationship between the ADIPOQ and RETN genes, there was no evidence of an intermolecular epistatic interaction between these genes. There was also no reciprocal effect of the ADIPOQ and RETN genes on their adipokine levels, i.e., ADIPOQ did not affect resistin levels nor did RETN affect adiponectin levels. The possible influence of the ADIPOQ gene on RETN expression warrants further investigation.

  17. Refined ab initio intermolecular ground-state potential energy surface for the He-C2H2 van der Waals complex

    Fernández, Berta; Henriksen, Christian; Farrelly, David

    2013-01-01

    A refined CCSD(T) intermolecular potential energy surface is developed for the He-C2H2 van der Waals complex. For this, 206 points on the intermolecular potential energy surface, evaluated using the CCSD(T) method and the aug-cc-pVQZ basis set extended with a set of 3s3p2d1f1g midbond functions...

  18. Ab initio Studies on Intermolecular Interaction of Formamide and Hydroxyacetonitrile Dimers

    JU Xue-hai; XIE Lun-jia; XIA Qi-ying; XIAO He-ming

    2004-01-01

    The structures, the binding energies and the thermodynamic properties of formamide and hydroxyacetonitrile(HAN) dimers have been studied by means of the self-consistent ab initio Hartree-Fock and the second-order Mφller-Plesset correlation energy correction methods. The counterpoise procedure was used to check the basis set superposition error(BSSE) of the binding energies. There exist cyclic structures in a formamide dimer(Ⅰ), a HAN dimer(Ⅱ) and their heterodimer(Ⅲ). The corrected binding energies for dimers Ⅰ, Ⅱ and Ⅲ are respectively -45.53, -45.83 and -43.89 kJ/mol at the MP2/aug-cc-p VDZ//HF/aug-cc-p VDZ level. The change of the Gibbs free energies(ΔG) in the process of Ⅰ+Ⅱ→2Ⅲ was predicted to be -2.74 kJ/mol at 298.15 K. Dimer Ⅲ can be spontaneously produced in the mixture of formamide and HAN, which is in agreement with the experimental fact that most cyanohydrins are capable of interacting with dipeptide cyclo-His-Phe(CHP).

  19. Theoretical Study on Intermolecular Interactions and Thermodynamic Properties of Nitroamine Dimers

    JU,Xue-Hai(居学海); XIAO,He-Ming(肖鹤鸣)

    2002-01-01

    Ab initio self-consistent field (SCF) and Moller-Plesset correlation correction methods emplo ying 6-31G * * basis set have been applied to the optimizations of nitroamine dimers. The binding energies have been corrected for the basis set superposition error (BSSE) and the zero-point energy. Three optimized dimers have been obtained. The BSSE corrected binding energy of the most stable dimer is predicted to be -31.85k J/mol at the MP4/6-31G* *//MP2/6-31G* * level. The energy barriers of the Walden conversion for - NH2 group are 19.7 kJ/mol and 18.3 kJ/mol for monomer and the most stable dimer, respectively. The molecular interaction makes the internal rotation around N1 - N2 even more difficult. The thermodynamic properties of nitroamine and its dimers at different temperatures have been calculated on the basis of vibrational analyses. The change of the Gibbs free energy for the aggregation from monomer to the most stable dimer at standard pressure and 298.2 K is predicted to be 14.05 kJ/mol.

  20. Theoretical Study on Intermolecular Interactions and Thermodynamic Properties of imethylnitroamine Clusters

    JU,Xue-Hai(居学海); XIAO,He-Ming(肖鹤鸣); TAN,Jin-Zhi(潭金芝)

    2002-01-01

    Ab initio SCF and Moller-Plesset correlation correction methods in combination with coumterpoise procedure for BSSE correction have been applied to the theroetical studying of dimethylnitroamine and its dimers and trimers. Three optimized stable dimers and two trimers have been obtained. The corrected bindingg energies of the most stable dimer and trimer were predicted to be -24.68 kJ/mol and -47.27 kJ/mol, respectively at the MP2/6-31G*//HF/6-31G* level. The proportion of correlated interaction energies to their total ineraction energies for all clusters was at least 29.3 percent, and the BSSE of AE(MP2) was at least 10.0 kJ/mol. Dispersion and/or electrostatic force were dominant in all clusters. There exist cooperative effects in both the chain and the cyclic trimers. The vibrational frequencies associated with N-O stretches or wags exhibit slight red shifts, but the modes associated with the motion of hydrogen atoms of the methyl group show somewhat blue shifts with respect to those of monomer. Thermodyamic properties of dimethtlnitroamine and its clusters at different temperatures have bern calculated on the basis of vibrational analyses. The changes of the Gibbs free energies for the aggregation from monomer to the most stable dimer and trimer were predicted to be 14.37 kJ/mol and 30.40 kJ/mol, respectively,at 1 atm and 298.15 K.

  1. Intermolecular interaction between rare earth and manganese precursors in metalorganic chemical vapor deposition of perovskite manganite films

    Nakamura, Toshihiro [Department of Engineering Science, Osaka Electro-Communication University, 18-8 Hatsu-cho, Neyagawa, Osaka 572-8530 (Japan)

    2015-07-15

    The gas-phase reaction mechanism was investigated in liquid delivery metalorganic chemical vapor deposition (MOCVD) of praseodymium and lanthanum manganite films. We studied the gas-phase behavior of praseodymium, lanthanum, and manganese precursors under actual CVD conditions by in situ infrared absorption spectroscopy. The rate of the decrease of the infrared absorbance due to Pr(DPM){sub 3} was almost constant even if Mn(DPM){sub 3} was added, indicating that the intermolecular interaction between Pr and Mn precursors in the gas phase is relatively weak in MOCVD of praseodymium manganite films. On the other hand, the temperature dependence of the infrared absorption indicates that the thermal decomposition of La(DPM){sub 3} was promoted in the presence of Mn(DPM){sub 3}. The significant intermolecular interaction occurs between La and Mn precursors in the gas phase in MOCVD of lanthanum manganite films. (copyright 2015 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  2. Method for Slater-Type Density Fitting for Intermolecular Electrostatic Interactions with Charge Overlap. I. The Model.

    Öhrn, Anders; Hermida-Ramon, Jose M; Karlström, Gunnar

    2016-05-10

    The effects of charge overlap, or charge penetration, are neglected in most force fields and interaction terms in QM/MM methods. The effects are however significant at intermolecular distances near the van der Waals minimum. In the present study, we propose a method to evaluate the intermolecular Coloumb interaction using Slater-type functions, thus explicitly modeling the charge overlap. The computational cost of the method is low, which allows it to be used in large systems with most force fields as well as in QM/MM schemes. The charge distribution is modeled as a distributed multipole expansion up to quadrupole and Slater-type functions of angular momentum up to L = 1. The exponents of the Slater-type functions are obtained using a divide-and-conquer method to avoid the curse of dimensionality that otherwise is present for large nonlinear optimizations. A Levenberg-Marquardt algorithm is applied in the fitting process. A set of parameters is obtained for each molecule, and the process is fully automated. Calculations have been performed in the carbon monoxide and the water dimers to illustrate the model. Results show a very good accuracy of the model with relative errors in the electrostatic potential lower than 3% over all reasonable separations. At very short distances where the charge overlaps is the most significant, errors are lower than 8% and lower than 3.5% at distances near the van der Waals minimum.

  3. Intermolecular C–H⋯O interactions in cyclopentanone: An inelastic neutron scattering study

    Vaz, Pedro D., E-mail: pmvaz@fc.ul.pt [CQB, Department of Chemistry and Biochemistry, Faculty of Science, University of Lisbon, 1749-016 Lisbon (Portugal); Nolasco, Mariela M. [Departamento de Química – CICECO, Universidade de Aveiro, P-3810-193 Aveiro (Portugal); Ribeiro-Claro, Paulo J.A., E-mail: prc@ua.pt [Departamento de Química – CICECO, Universidade de Aveiro, P-3810-193 Aveiro (Portugal)

    2013-12-12

    Highlights: • The inelastic neutron spectrum of cyclopentanone was obtained. • The neutron spectrum of the pure compound reveals presence of C–H⋯O hydrogen bonds. • Almost exact match between simulated C–H⋯O bonded dimer and experimental spectra. • Anti-translational νH⋯O mode assigned to band at 95 cm{sup −1} and confirmed by DFT results. - Abstract: The inelastic neutron scattering (INS) spectra of cyclopentanone were obtained for pure and 50% CCl{sub 4} solution forms. Spectra are compared with infrared and Raman data, and with DFT calculated eigenvectors. This exercise aims to find spectroscopic evidence in the neutron spectra for the presence of C–H⋯O hydrogen bonds. These are weak interactions with an energy of ca. −6 kJ mol{sup −1} as predicted by DFT. The neutron spectra show narrow and sharp bands which allows for an assignment of the vibrational modes. The simulated neutron spectrum of C–H⋯O bonded cyclopentanone dimers matches the experimental spectrum of the pure compound, whereas the monomer simulation monomer matches the experimental spectrum of the diluted solution, meaning that such interaction can be probed by INS. Assignment of the 95 cm{sup −1} band to the νH⋯O anti-translational mode, being supported by DFT results and in agreement with previous literature data, is considered and discussed.

  4. Theoretical study of the intermolecular hydrogen bond interaction for furan-HCl and furan-CHCl3 complexes

    LI; Jiang; (李绛); XIE; Daiqian; (谢代前); YAN; Guosen; (鄢国森)

    2003-01-01

    The nature of the intermolecular hydrogen bond for the furan-HCl and furan-CHCl3 complexes has been studied using ab initio calculations with MP2 level of theory. The new hydrogen bond type of C(Cl)-H...O and C(Cl)-H... interactions are studied also. It is shown that, for the optimized geometries of furan-CHCl3, C-H bond lengths contract and vibrational frequencies are blue-shifted, while for the furan-HCl complex, H-Cl bond lengths elongate and vibrational frequencies are red-shifted. In addition, the NBO analysis indicates that, for the furan-CHCl3 complex, the charge transfers from the lone pair of the proton acceptor to both * (CH) antibonding MO and lone pairs of Cl atom.

  5. Interactive Energy Planning

    Blarke, Morten Boje

    2006-01-01

    anchoring along the shores of the land of communications and collaboration. Whether or not a particular typology is applicable, theory and praxis are establishing standpoints, which strengthens our understanding of the planning complex, and which should inspire improved energy planning methodologies...... and tools. This paper presents an “Interactive Energy Planning” framework, which is intended to support interactivity in planning, building on important theoretical and experimental advances in planning. In particular, the paper explores the potential significance of allowing a critical perspective...... on context analysis and problem-orientation to define the course of the planning process, and deploying value-rational planning tools primarily as a platform for interactivity. The focus on interactivity in energy planning will allow contemporary government planners, consultants, researchers...

  6. Rational design of viscosity reducing mutants of a monoclonal antibody: Hydrophobic versus electrostatic inter-molecular interactions

    Nichols, Pilarin; Li, Li; Kumar, Sandeep; Buck, Patrick M; Singh, Satish K; Goswami, Sumit; Balthazor, Bryan; Conley, Tami R; Sek, David; Allen, Martin J

    2015-01-01

    High viscosity of monoclonal antibody formulations at concentrations ≥100 mg/mL can impede their development as products suitable for subcutaneous delivery. The effects of hydrophobic and electrostatic intermolecular interactions on the solution behavior of MAB 1, which becomes unacceptably viscous at high concentrations, was studied by testing 5 single point mutants. The mutations were designed to reduce viscosity by disrupting either an aggregation prone region (APR), which also participates in 2 hydrophobic surface patches, or a negatively charged surface patch in the variable region. The disruption of an APR that lies at the interface of light and heavy chain variable domains, VH and VL, via L45K mutation destabilized MAB 1 and abolished antigen binding. However, mutation at the preceding residue (V44K), which also lies in the same APR, increased apparent solubility and reduced viscosity of MAB 1 without sacrificing antigen binding or thermal stability. Neutralizing the negatively charged surface patch (E59Y) also increased apparent solubility and reduced viscosity of MAB 1, but charge reversal at the same position (E59K/R) caused destabilization, decreased solubility and led to difficulties in sample manipulation that precluded their viscosity measurements at high concentrations. Both V44K and E59Y mutations showed similar increase in apparent solubility. However, the viscosity profile of E59Y was considerably better than that of the V44K, providing evidence that inter-molecular interactions in MAB 1 are electrostatically driven. In conclusion, neutralizing negatively charged surface patches may be more beneficial toward reducing viscosity of highly concentrated antibody solutions than charge reversal or aggregation prone motif disruption. PMID:25559441

  7. Rational design of viscosity reducing mutants of a monoclonal antibody: hydrophobic versus electrostatic inter-molecular interactions.

    Nichols, Pilarin; Li, Li; Kumar, Sandeep; Buck, Patrick M; Singh, Satish K; Goswami, Sumit; Balthazor, Bryan; Conley, Tami R; Sek, David; Allen, Martin J

    2015-01-01

    High viscosity of monoclonal antibody formulations at concentrations ≥100 mg/mL can impede their development as products suitable for subcutaneous delivery. The effects of hydrophobic and electrostatic intermolecular interactions on the solution behavior of MAB 1, which becomes unacceptably viscous at high concentrations, was studied by testing 5 single point mutants. The mutations were designed to reduce viscosity by disrupting either an aggregation prone region (APR), which also participates in 2 hydrophobic surface patches, or a negatively charged surface patch in the variable region. The disruption of an APR that lies at the interface of light and heavy chain variable domains, VH and VL, via L45K mutation destabilized MAB 1 and abolished antigen binding. However, mutation at the preceding residue (V44K), which also lies in the same APR, increased apparent solubility and reduced viscosity of MAB 1 without sacrificing antigen binding or thermal stability. Neutralizing the negatively charged surface patch (E59Y) also increased apparent solubility and reduced viscosity of MAB 1, but charge reversal at the same position (E59K/R) caused destabilization, decreased solubility and led to difficulties in sample manipulation that precluded their viscosity measurements at high concentrations. Both V44K and E59Y mutations showed similar increase in apparent solubility. However, the viscosity profile of E59Y was considerably better than that of the V44K, providing evidence that inter-molecular interactions in MAB 1 are electrostatically driven. In conclusion, neutralizing negatively charged surface patches may be more beneficial toward reducing viscosity of highly concentrated antibody solutions than charge reversal or aggregation prone motif disruption.

  8. Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory.

    Witte, Jonathon; Neaton, Jeffrey B; Head-Gordon, Martin

    2016-05-21

    With the aim of systematically characterizing the convergence of common families of basis sets such that general recommendations for basis sets can be made, we have tested a wide variety of basis sets against complete-basis binding energies across the S22 set of intermolecular interactions-noncovalent interactions of small and medium-sized molecules consisting of first- and second-row atoms-with three distinct density functional approximations: SPW92, a form of local-density approximation; B3LYP, a global hybrid generalized gradient approximation; and B97M-V, a meta-generalized gradient approximation with nonlocal correlation. We have found that it is remarkably difficult to reach the basis set limit; for the methods and systems examined, the most complete basis is Jensen's pc-4. The Dunning correlation-consistent sequence of basis sets converges slowly relative to the Jensen sequence. The Karlsruhe basis sets are quite cost effective, particularly when a correction for basis set superposition error is applied: counterpoise-corrected def2-SVPD binding energies are better than corresponding energies computed in comparably sized Dunning and Jensen bases, and on par with uncorrected results in basis sets 3-4 times larger. These trends are exhibited regardless of the level of density functional approximation employed. A sense of the magnitude of the intrinsic incompleteness error of each basis set not only provides a foundation for guiding basis set choice in future studies but also facilitates quantitative comparison of existing studies on similar types of systems.

  9. Determination of stepsize parameters for intermolecular vibrational energy transfer. Final report, May 1, 1987--December 31, 1991

    Tardy, D.C.

    1992-03-01

    Intermolecular energy transfer of highly excited polyatomic molecules plays an important role in many complex chemical systems: combustion, high temperature and atmospheric chemistry. By monitoring the relaxation of internal energy we have observed trends in the collisional efficiency ({beta}) for energy transfer as a function of the substrate`s excitation energy and the complexities of substrate and deactivator. For a given substrate {beta} increases as the deactivator`s mass increase to {approximately}30 amu and then exhibits a nearly constant value; this is due to a mass mismatch between the atoms of the colliders. In a homologous series of substrate molecules (C{sub 3}{minus}C{sub 8}) {beta} decreases as the number of atoms in the substrate increases; replacing F with H increases {beta}. All substrates, except for CF{sub 2}Cl{sub 2} and CF{sub 2}HCl below 10,000 cm{sup {minus}1}, exhibited that {beta} is independent of energy, i.e. <{Delta}E>{sub all} is linear with energy. The results are interpreted with a simple model which considers that {beta} is a function of the ocillators energy and its vibrational frequency. Limitations of current approximations used in high temperature unimolecular reactions were evaluated and better approximations were developed. The importance of energy transfer in product yields was observed for the photoactivation of perfluorocyclopropene and the photoproduction of difluoroethyne. 3 refs., 18 figs., 4 tabs.

  10. Regulatory R region of the CFTR chloride channel is a dynamic integrator of phospho-dependent intra- and intermolecular interactions.

    Bozoky, Zoltan; Krzeminski, Mickael; Muhandiram, Ranjith; Birtley, James R; Al-Zahrani, Ateeq; Thomas, Philip J; Frizzell, Raymond A; Ford, Robert C; Forman-Kay, Julie D

    2013-11-19

    Intrinsically disordered proteins play crucial roles in regulatory processes and often function as protein interaction hubs. Here, we present a detailed characterization of a full-length disordered hub protein region involved in multiple dynamic complexes. We performed NMR, CD, and fluorescence binding studies on the nonphosphorylated and highly PKA-phosphorylated human cystic fibrosis transmembrane conductance regulator (CFTR) regulatory region, a ∼200-residue disordered segment involved in phosphorylation-dependent regulation of channel trafficking and gating. Our data provide evidence for dynamic, phosphorylation-dependent, multisite interactions of various segments of the regulatory region for its intra- and intermolecular partners, including the CFTR nucleotide binding domains 1 and 2, a 42-residue peptide from the C terminus of CFTR, the SLC26A3 sulphate transporter and antisigma factor antagonist (STAS) domain, and 14-3-3β. Because of its large number of binding partners, multivalent binding of individually weak sites facilitates rapid exchange between free and bound states to allow the regulatory region to engage with different partners and generate a graded or rheostat-like response to phosphorylation. Our results enrich the understanding of how disordered binding segments interact with multiple targets. We present structural models consistent with our data that illustrate this dynamic aspect of phospho-regulation of CFTR by the disordered regulatory region.

  11. Reliable prediction of three-body intermolecular interactions using dispersion-corrected second-order Møller-Plesset perturbation theory

    Huang, Yuanhang; Beran, Gregory J. O., E-mail: gregory.beran@ucr.edu [Department of Chemistry, University of California, Riverside, California 92521 (United States)

    2015-07-28

    Three-body and higher intermolecular interactions can play an important role in molecular condensed phases. Recent benchmark calculations found problematic behavior for many widely used density functional approximations in treating 3-body intermolecular interactions. Here, we demonstrate that the combination of second-order Møller-Plesset (MP2) perturbation theory plus short-range damped Axilrod-Teller-Muto (ATM) dispersion accurately describes 3-body interactions with reasonable computational cost. The empirical damping function used in the ATM dispersion term compensates both for the absence of higher-order dispersion contributions beyond the triple-dipole ATM term and non-additive short-range exchange terms which arise in third-order perturbation theory and beyond. Empirical damping enables this simple model to out-perform a non-expanded coupled Kohn-Sham dispersion correction for 3-body intermolecular dispersion. The MP2 plus ATM dispersion model approaches the accuracy of O(N{sup 6}) methods like MP2.5 or even spin-component-scaled coupled cluster models for 3-body intermolecular interactions with only O(N{sup 5}) computational cost.

  12. The theory of intermolecular forces

    Stone, Anthony J

    2013-01-01

    The theory of intermolecular forces has advanced very greatly in recent years. It has become possible to carry out accurate calculations of intermolecular forces for molecules of useful size, and to apply the results to important practical applications such as understanding protein structure and function, and predicting the structures of molecular crystals. The Theory of Intermolecular Forces sets out the mathematical techniques that are needed to describe and calculate intermolecular interactions and to handle the more elaborate mathematical models. It describes the methods that are used to calculate them, including recent developments in the use of density functional theory and symmetry-adapted perturbation theory. The use of higher-rank multipole moments to describe electrostatic interactions is explained in both Cartesian and spherical tensor formalism, and methods that avoid the multipole expansion are also discussed. Modern ab initio perturbation theory methods for the calculation of intermolecular inte...

  13. Influence of the Anomeric Conformation in the Intermolecular Interactions of Glucose.

    Usabiaga, Imanol; González, Jorge; León, Iker; Arnaiz, Pedro F; Cocinero, Emilio J; Fernández, José A

    2017-02-24

    Carbohydrates are, together with amino acids, DNA bases, and lipids, the building blocks of living beings. They play a central role in basic functions such as immunity and signaling, which are governed by noncovalent interactions between sugar units and other biomolecules. To get insights into such interactions between monosaccharide units, we used a combination of mass-resolved laser spectroscopy in supersonic expansions and molecular structure calculations. The results obtained clearly demonstrate that the small stability difference between the α/β anomers of glucopyranose derivatives is reversed and amplified during molecular aggregation, making the complexes of the β-anomers significantly more stable. The amplification mechanism seems to be formation of extensive hydrogen-bond networks extending through the two interacting molecules. The same mechanism must be at play in the interactions of biological and synthetic receptors with glycans, which exhibit, in general, a higher affinity for a specific anomer, usually the beta anomer.

  14. Intramolecular photo-switching and intermolecular energy transfer as primary photoevents in photoreceptive processes: the case of Euglena gracilis.

    Mercatelli, Raffaella; Quercioli, Franco; Barsanti, Laura; Evangelista, Valter; Coltelli, Primo; Passarelli, Vincenzo; Frassanito, Anna Maria; Gualtieri, Paolo

    2009-07-24

    In this paper we report the results of measurements performed by FLIM on the photoreceptor of Euglenagracilis. This organelle consists of optically bistable proteins, characterized by two thermally stable isomeric forms: A(498,) non fluorescent and B(462), fluorescent. Our data indicate that the primary photoevent of Euglena photoreception upon photon absorption consists of two contemporaneous different phenomena: an intramolecular photo-switch (i.e., A(498) becomes B(462)), and a intermolecular and unidirectional Forster-type energy transfer. During the FRET process, the fluorescent B(462) form acts as donor for the non-fluorescent A(498) form of the protein nearby, which acts as acceptor. We hypothesize that in nature these phenomena follow each other with a domino progression along the orderly organized and closely packed proteins in the photoreceptor layer(s), modulating the isomeric composition of the photoreceptive protein pool. This mechanism guarantees that few photons are sufficient to produce a signal detectable by the cell.

  15. Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory

    Witte, Jonathon; Neaton, Jeffrey B.; Head-Gordon, Martin

    2016-05-01

    With the aim of systematically characterizing the convergence of common families of basis sets such that general recommendations for basis sets can be made, we have tested a wide variety of basis sets against complete-basis binding energies across the S22 set of intermolecular interactions—noncovalent interactions of small and medium-sized molecules consisting of first- and second-row atoms—with three distinct density functional approximations: SPW92, a form of local-density approximation; B3LYP, a global hybrid generalized gradient approximation; and B97M-V, a meta-generalized gradient approximation with nonlocal correlation. We have found that it is remarkably difficult to reach the basis set limit; for the methods and systems examined, the most complete basis is Jensen's pc-4. The Dunning correlation-consistent sequence of basis sets converges slowly relative to the Jensen sequence. The Karlsruhe basis sets are quite cost effective, particularly when a correction for basis set superposition error is applied: counterpoise-corrected def2-SVPD binding energies are better than corresponding energies computed in comparably sized Dunning and Jensen bases, and on par with uncorrected results in basis sets 3-4 times larger. These trends are exhibited regardless of the level of density functional approximation employed. A sense of the magnitude of the intrinsic incompleteness error of each basis set not only provides a foundation for guiding basis set choice in future studies but also facilitates quantitative comparison of existing studies on similar types of systems.

  16. Ultrahigh energy neutrino interactions

    Domokos, G.; Elliot, B.; Kovesi-Domokos, S.; Mrenna, S.

    1990-03-01

    Ultrahigh energy neutrinos are valuable probes of physics beyond the Standard Model. Neutrinos of the highest energies are emitted by point sources in the sky. We review briefly the predictions of the Standard Model concerning neutrino interactions. We further argue that a number of preon models designed to overcome some difficulties of the Standard Model leads to a blurring of the distinction between leptons and quarks. As a consequence, at sufficiently high energies neutrinos acquire ``anomalous'' interactions. While this phenomenon can probably explain the observed muon excess in extensive air showers (EAS), it can be also tested by studying the absorption of the primaries on the cosmic microwave background. We discuss some observations to be performed in the search of such ``new physics'' beyond the Standard Model.

  17. [Intermolecular Interactions between Cytisine and Bovine Serum Albumin A Synchronous Fluorescence Spectroscopic Analysis and Molecular Docking Research].

    Wu, Yu-hang; Han, Zhong-bao; Ma, Jia-ze; He, Yan; Liu, Li-yan; Xin, Shi-gang; Yu, Zhan

    2016-03-01

    Cytisine (Cy) is one of the alkaloids that exist naturally in the plant genera Laburnum of the family Fabaceae. With strong bioactivities, Cy is commercialized for smoking cessation for years. In this work, the study of intermolecular interactions between Cy and bovine serum albumin (BSA) was performed by applying fluorescence spectroscopic methods under simulated physiological conditions. The mechanism of fluorescence quenching of BSA by Cy was also studied. Parameters such as bathing temperature, time and solution pH were investigated to optimize the fluorescence quenching. The binding type, binding ratio and binding constant between BSA and Cy were calculated by using the Stem-Volmer equation. Experimental results indicated that Cy can quench the fluorescent emission of BSA statically by forming a 1 : 1 type non-covalent complex and the binding constant is 5.6 x 10(3) L x mol(-1). Synchronous fluorescence spectral research shows Cy may affect the fluorescence emission of Trp residues of BSA. Furthermore, molecular docking is utilized to model the complex and probe the plausible quenching mechanism. It can be noted that the hydrogen bindings and hydrophobic interactions between Cy and BSA change the micro-environment of Trp213, which leads to the fluorescence quenching of BSA.

  18. Substrate-mediated interactions and intermolecular forces between molecules adsorbed on surfaces.

    Sykes, E Charles H; Han, Patrick; Kandel, S Alex; Kelly, Kevin F; McCarty, Gregory S; Weiss, Paul S

    2003-12-01

    Adsorbate interactions and reactions on metal surfaces have been investigated using scanning tunneling microscopy. The manners in which adsorbates perturb the surface electronic structure in their vicinity are discussed. The effects these perturbations have on other molecules are shown to be important in overlayer growth. Interactions of molecules with surface steps are addressed, and each molecule's electron affinity is shown to dictate its adsorption sites at step edges. Standing waves emanating from steps are demonstrated to effect transient molecular adsorption up to 40 A away from the step edge. Halobenzene derivatives are used to demonstrate how the surface is important in aligning reactive intermediates.

  19. Weak carbonyl-methyl intermolecular interactions in acetone clusters explored by IR plus VUV spectroscopy

    Guan, Jiwen [MOE Key Laboratory of Laser Life Science and Institute of Laser Life Science, College of Biophotonics, South China Normal University, Guangzhou 510631 (China); Hu, Yongjun, E-mail: yjhu@scnu.edu.cn [MOE Key Laboratory of Laser Life Science and Institute of Laser Life Science, College of Biophotonics, South China Normal University, Guangzhou 510631 (China); Xie, Min [MOE Key Laboratory of Laser Life Science and Institute of Laser Life Science, College of Biophotonics, South China Normal University, Guangzhou 510631 (China); Bernstein, Elliot R. [Department of Chemistry, Colorado State University, Fort Collins, CO 80523-1872 (United States)

    2012-09-11

    Highlights: Black-Right-Pointing-Pointer The carbonyl overtone of acetone clusters is observed by IR-VUV spectroscopy. Black-Right-Pointing-Pointer Acetone molecules in the dimer are stacked with an antiparallel way. Black-Right-Pointing-Pointer The structure of the acetone trimer and the tetramer are the cyclic structures. Black-Right-Pointing-Pointer The carbonyl groups would interact with the methyl groups in acetone clusters. Black-Right-Pointing-Pointer These weak interactions are further confirmed by H/D substitution experiment. -- Abstract: Size-selected IR-VUV spectroscopy is employed to detect vibrational characteristics in the region 2850 {approx} 3550 cm{sup -1} of neutral acetone and its clusters (CH{sub 3}COCH{sub 3}){sub n} (n = 1-4). Features around 3440 cm{sup -1} in the spectra of acetone monomer and its clusters are assigned to the carbonyl stretch (CO) overtone. These features red-shift from 3455 to 3433 cm{sup -1} as the size of the clusters increases from the monomer to the tetramer. Based on calculations, the experimental IR spectra in the C=O overtone region suggest that the dominant structures for the acetone trimer and tetramer should be cyclic in the supersonic expansion sample. This study also suggests that the carbonyl groups interact with the methyl groups in the acetone clusters. These weak interactions are further confirmed by the use of deuterium substitution.

  20. Oligophenylenevinylenes in spatially confined nanochannels: Monitoring intermolecular interactions by UV/Vis and Raman spectroscopy

    Aloshyna, Mariya; Medina, Begona Milian; Poulsen, Lars

    2008-01-01

    Perhydrotriphenylene-based channel-forming inclusion compounds (ICs) and thin films made of polyphenylenevinylene (PPV)-type oligomers with terminal alkoxy groups are investigated and compared in a combined experimental and theoretical approach. Interchromophore interactions and host-guest intera...

  1. Intermolecular forces, spontaneous emission, and superradiance in a dielectric medium : Polariton-mediated interactions

    Knoester, Jasper; Mukamel, Shaul

    1989-01-01

    A reduced equation of motion that describes the excited-state dynamics of interacting two-level impurity molecules in a dielectric host crystal is derived starting from a microscopic model for the total system. Our theory generalizes the derivation of the conventional superradiance master equation f

  2. De novo design of protein-protein interactions through modification of inter-molecular helix-helix interface residues.

    Yagi, Sota; Akanuma, Satoshi; Yamagishi, Manami; Uchida, Tatsuya; Yamagishi, Akihiko

    2016-05-01

    For de novo design of protein-protein interactions (PPIs), information on the shape and chemical complementarity of their interfaces is generally required. Recent advances in computational PPI design have allowed for de novo design of protein complexes, and several successful examples have been reported. In addition, a simple and easy-to-use approach has also been reported that arranges leucines on a solvent-accessible region of an α-helix and places charged residues around the leucine patch to induce interactions between the two helical peptides. For this study, we adopted this approach to de novo design a new PPI between the helical bundle proteins sulerythrin and LARFH. A non-polar patch was created on an α-helix of LARFH around which arginine residues were introduced to retain its solubility. The strongest interaction found was for the LARFH variant cysLARFH-IV-3L3R and the sulerythrin mutant 6L6D (KD=0.16 μM). This artificial protein complex is maintained by hydrophobic and ionic interactions formed by the inter-molecular helical bundle structure. Therefore, by the simple and easy-to-use approach to create de novo interfaces on the α-helices, we successfully generated an artificial PPI. We also created a second LARFH variant with the non-polar patch surrounded by positively charged residues at each end. Upon mixing this LARFH variant with 6L6D, mesh-like fibrous nanostructures were observed by atomic force microscopy. Our method may, therefore, also be applicable to the de novo design of protein nanostructures.

  3. Tuning of intermolecular interactions results in packing diversity in imidazolin-5-ones

    Ashish Singh; Basanta Kumar Rajbongshi; Gurunath Ramanathan

    2014-09-01

    Crystal structures of four green fluorescent protein (GFP) chromophore analogues with different packing interactions could be tuned by appropriate substitutions around the imidazolin-5-one ring are reported here. Compound 1 was crystallized from tetrahydrofuran at room temperature while compounds 2-4 have been crystallized from a mixture of methanol and dichloromethane in 3:1 ratio. Molecule 1, 2 and 3 crystallized in monoclinic lattice while molecule 4 preferred to crystallize in a triclinic crystal system. The crystal packing of these molecules was stabilized by C-H$\\ldots$ stacking and C-H $\\ldots$ O type of supramolecular interactions. The results reveal that packing diversity can be easily accomplished in these molecules by tuning the substituents around the imidazolin-5-one ring. Photophysical studies also reveal that all have good quantum yield and fluoresce typically in red region due to presence of electron donating groups around the imidazolin-5-one ring.

  4. Spectroscopic analysis of the intermolecular interactions of gamma cyclodextrin and carbon nanotubes

    Chambers, Gordon; Carroll, Clodagh; Farrell, Garrett F.; Dalton, Alan B.; Cadek, Martin; McNamara, Mary; Cummins, E.; in het Panhuis, Marc; Byrne, Hugh J.

    2003-03-01

    The production of small diameter (0.7-1.2nm) and high purity single walled carbon nanotubes using a gas-phase catalytic approach has aroused considerable interest in the chemistry of this unique material. Most recently it has been proposed that tubes produced in this manner can be cut by simply grinding them in a soft organic material such as g-cyclodextrin. The results reported on such cutting techniques however concentrated upon microscopy thereby limiting the degree of information, which could be deduced about the type of interaction between the two materials. In this study electronic and vibrational spectroscopy as well as Differential Scanning Calorimetry has been performed upon a ground mixture of the aforementioned single walled carbon nanotubes and γ-Cyclodextrin. The mixture was prepared by grinding in a 30:1 ratio γ-cyclodextrin and single walled carbon nanotubes for approximately two hours with the drop-wise addition of ethanol (1ml) in the first 10 minutes. A similar ground mixture of g-Cyclodextrin and multi walled carbon nanotubes was also prepared to help asses the type and degree of interaction between the single walled carbon nanotubes and the γ-Cyclodextrin. Absorption spectroscopy showed changes to the electronic structure of both the single walled carbon nanotubes and the γ-Cyclodextrin, while evidence from Raman spectroscopy indicates that the cyclodextrins are absorbed via van der Waals forces along the length of the tube inducing a compressive strain. No such evidence for an interaction with multi walled carbon nanotubes was observed suggesting the possibility of a diameter selective interaction. Finally as a comparison a sample containing 5mg of tubes was refluxed in an aqueous solution of γ cyclodextrin (0.3M) for ~72 hour similar to early studies preformed on C60 and γ cyclodextrin

  5. The structural basis of androgen receptor activation: Intramolecular and intermolecular amino–carboxy interactions

    Schaufele, Fred; Carbonell, Xavier; Guerbadot, Martin; Borngraeber, Sabine; Chapman, Mark S.; Ma, Aye Aye K.; Miner, Jeffrey N.; Diamond, Marc I.

    2005-01-01

    Nuclear receptors (NRs) are ligand-regulated transcription factors important in human physiology and disease. In certain NRs, including the androgen receptor (AR), ligand binding to the carboxy-terminal domain (LBD) regulates transcriptional activation functions in the LBD and amino-terminal domain (NTD). The basis for NTD–LBD communication is unknown but may involve NTD–LBD interactions either within a single receptor or between different members of an AR dimer. Here, measurement of FRET between fluorophores attached to the NTD and LBD of the AR established that agonist binding initiated an intramolecular NTD–LBD interaction in the nucleus and cytoplasm. This intramolecular folding was followed by AR self-association, which occurred preferentially in the nucleus. Rapid, ligand-induced intramolecular folding and delayed association also were observed for estrogen receptor-α but not for peroxisome proliferator activated receptor-γ2. An antagonist ligand, hydroxyflutamide, blocked the NTD–LBD association within AR. NTD–LBD association also closely correlated with the transcriptional activation by heterologous ligands of AR mutants isolated from hormone-refractory prostate tumors. Intramolecular folding, but not AR–AR affinity, was disrupted by mutation of an α-helical (23FQNLF27) motif in the AR NTD previously described to interact with the AR LBD in vitro. This work establishes an intramolecular NTD–LBD conformational change as an initial component of ligand-regulated NR function. PMID:15994236

  6. Studies on intermolecular interaction on binary mixtures of methyl orange-water system: excess molar functions of ultrasonic parameters at different concentrations and at different temperatures.

    Thanuja, B; Kanagam, Charles; Sreedevi, S

    2011-11-01

    Density (ρ), viscosity (η) and ultrasonic velocity (u) of binary mixtures of methyl orange and water were measured at different concentrations and at different temperatures; several useful parameters such as excess volume, excess velocity, and excess adiabatic compressibility have been calculated. These parameters are used to explain the nature of intermolecular interactions taking place in the binary mixture. The above study is helpful in understanding the dye/solvent interaction at different concentration and temperatures.

  7. Competing intermolecular interactions of artemisinin-type agents and aspirin with membrane phospholipids: Combined model mass spectrometry and quantum-chemical study

    Pashynska, Vlada, E-mail: vlada@vl.kharkov.ua [B.Verkin Institute for Low Temperature Physics and Engineering of the National Academy of Sciences of Ukraine, Lenin Ave., 47, 61103 Kharkov (Ukraine); Stepanian, Stepan [B.Verkin Institute for Low Temperature Physics and Engineering of the National Academy of Sciences of Ukraine, Lenin Ave., 47, 61103 Kharkov (Ukraine); Gömöry, Agnes; Vekey, Karoly [Institute of Organic Chemistry of Research Centre for Natural Sciences of the Hungarian Academy of Sciences, Magyar tudosok korutja, 2, Budapest H-1117 (Hungary); Adamowicz, Ludwik [University of Arizona, Department of Chemistry and Biochemistry, Tucson, AZ 85721 (United States)

    2015-07-09

    Highlights: • Competitive binding of artemisinin agents and aspirin with phospholipids is shown. • Complexation between the antimalarial drugs and aspirin molecules is also found. • Energetically favorable structures of the model complexes are identified by DFT. • Membranotropic activity of the studied drugs can be modified under joint usage. - Abstract: Study of intermolecular interactions of antimalarial artemisinin-type drugs and aspirin with membrane phospholipids is important in term of elucidation of the drugs activity modification under their joint usage. Combined experimental and computational study of the interaction of dihydroartemisinin, α-artemether, and artesunate with aspirin (ASP) and dipalmitoylphosphatidylcholine (DPPC) is performed by electrospray ionization (ESI) mass spectrometry and by DFT B3LYP/aug-cc-pVDZ methods. The results of the ESI investigation of systems containing artemisinin-type agent, ASP and DPPC, reveal a competition between the antimalarial agents and ASP for binding with DPPC molecules. The complexation between the antimalarial drugs and ASP is also found. Observed phenomena suggest that membranotropic activity of artemisin-type agents and aspirin is modified under their combined usage. To elucidate structure-energy characteristics of the non-covalent complexes studied the model DFT calculations are performed for dihydroartemisinin · ASP complex and complexes of the each drug with phosphatidylcholine head of DPPC in neutral and cationized forms.

  8. Intramolecular Flexibility of Relatively Rigid Polymers, and Intermolecular Interactions in Ordered Polymer Systems. Part II.

    1981-01-26

    rials, the ordering of the chains, and the mechanical strenth of the resulting films or fibers . The basic goals are thus a molecular understanding of...polymers, cis and trans polybenzoxazoles (PBO) and polybenzothiazoles (PBT), form such phases, and energy calculations were therefore carried out to...Phys., 18, 000 (1981). 2. Phenylene Group Rotations and Nonplanar Conformations in Some Cis and Trans Polybenzoxazoles and Polybenzothiazoles, W. J

  9. Influence of specific intermolecular interactions on the thermal and dielectric properties of bulk polymers: atomistic molecular dynamics simulations of Nylon 6.

    Lukasheva, N V; Tolmachev, D A; Nazarychev, V M; Kenny, J M; Lyulin, S V

    2017-01-04

    Specific intermolecular interactions, in particular H-bonding, have a strong influence on the structural, thermal and relaxation characteristics of polymers. We report here the results of molecular dynamics simulations of Nylon 6 which provides an excellent example for the investigation of such an influence. To demonstrate the effect of proper accounting for H-bonding on bulk polymer properties, the AMBER99sb force field is used with two different parametrization approaches leading to two different sets of partial atomic charges. The simulations allowed the study of the thermal and dielectric properties in a wide range of temperatures and cooling rates. The feasibility of the use of the three methods for the estimation of the glass transition temperature not only from the temperature dependence of structural characteristics such as density, but also by using the electrostatic energy and dielectric constant is demonstrated. The values of glass transition temperatures obtained at different cooling rates are practically the same for the three methods. By proper accounting for partial charges in the simulations, a reasonable agreement between the results of our simulations and experimental data for the density, thermal expansion coefficient, static dielectric constant and activation energy of γ and β relaxations is obtained demonstrating the validity of the modeling approach reported.

  10. Macrocyclic beta-sheet peptides that mimic protein quaternary structure through intermolecular beta-sheet interactions.

    Khakshoor, Omid; Demeler, Borries; Nowick, James S

    2007-05-02

    This paper reports the design, synthesis, and characterization of a family of cyclic peptides that mimic protein quaternary structure through beta-sheet interactions. These peptides are 54-membered-ring macrocycles comprising an extended heptapeptide beta-strand, two Hao beta-strand mimics [JACS 2000, 122, 7654] joined by one additional alpha-amino acid, and two delta-linked ornithine beta-turn mimics [JACS 2003, 125, 876]. Peptide 3a, as the representative of these cyclic peptides, contains a heptapeptide sequence (TSFTYTS) adapted from the dimerization interface of protein NuG2 [PDB ID: 1mio]. 1H NMR studies of aqueous solutions of peptide 3a show a partially folded monomer in slow exchange with a strongly folded oligomer. NOE studies clearly show that the peptide self-associates through edge-to-edge beta-sheet dimerization. Pulsed-field gradient (PFG) NMR diffusion coefficient measurements and analytical ultracentrifugation (AUC) studies establish that the oligomer is a tetramer. Collectively, these experiments suggest a model in which cyclic peptide 3a oligomerizes to form a dimer of beta-sheet dimers. In this tetrameric beta-sheet sandwich, the macrocyclic peptide 3a is folded to form a beta-sheet, the beta-sheet is dimerized through edge-to-edge interactions, and this dimer is further dimerized through hydrophobic face-to-face interactions involving the Phe and Tyr groups. Further studies of peptides 3b-3n, which are homologues of peptide 3a with 1-6 variations in the heptapeptide sequence, elucidate the importance of the heptapeptide sequence in the folding and oligomerization of this family of cyclic peptides. Studies of peptides 3b-3g show that aromatic residues across from Hao improve folding of the peptide, while studies of peptides 3h-3n indicate that hydrophobic residues at positions R3 and R5 of the heptapeptide sequence are important in oligomerization.

  11. Conductance switching in a molecular device: The role of side groups and intermolecular interactions

    Taylor, Jeremy Philip; Brandbyge, Mads; Stokbro, Kurt

    2003-01-01

    flow through the monolayer. However, functionalization has a significant effect on the interactions within the monolayer, so that monolayers with NO2 side groups exhibit local minima associated with twisted conformations of the molecules. We use our results to interpret observations of negative......We report first-principles studies of electronic transport in monolayers of Tour wires functionalized with different side groups. An analysis of the scattering states and transmission eigenchannels suggests that the functionalization does not strongly affect the resonances responsible for current...

  12. Intermolecular interaction studies in ammonium squarate: crystal structure and vibrational spectra

    Georgopoulos, Stéfanos L.; Diniz, Renata; Rodrigues, Bernardo L.; Yoshida, Maria I.; de Oliveira, Luiz Fernando C.

    2005-10-01

    Ammonium squarate salt [(NH 4) 2C 4O 4] crystallizes in the monoclinic space group P2 1/c. The crystal presents the squarate ions displayed in layers parallel to a crystallographic axis and forming hydrogen bonds interactions with NH4+ cations, localized between squarate anions layers. The squarate anion presents similar CC and CO bond distances which indicate a degree of electronic delocalization in the rings. A π-stacking interaction is observed between squarate rings separated by interplanar distance and centroid ring distance of respectively 3.41 and 3.71 Å. The electron delocalization was also observed in the vibrational spectra. The infrared spectrum shows a narrow band around 1530 cm -1, assigned to a coupled stretching mode of CO and CC groups, indicating the high symmetry of the squarate ion. The Raman spectrum also shows this effect in the 1000 to 1200 cm -1 region (related to CC stretching mode), where it is expected a decrease of the number of bands if compared to squarate ion in aqueous solution, where the symmetry is actually D4 h; in the (NH 4) 2C 4O 4 Raman spectrum just one strong band is observed at 1120 cm -1. All the vibrational results indicate the symmetry is very close to the one observed for the solvated ion in aqueous solution; once again the vibrational analysis appears as an important tool in recognizing the oxocarbon ion geometry in the solid state.

  13. A full-dimension intra- and inter-molecular ab initio potential energy surface and predicted infrared spectra for H2O-He

    Hou, Dan; Ma, Yong-Tao; Zhang, Xiao-Long; Li, Hui

    2016-12-01

    A full-dimension intra- and inter-molecular ab initio potential energy surface (PES) for H2O-He, which explicitly incorporates dependence on the intra-molecular (Q1,Q2,Q3) normal-mode coordinates of the H2O monomer has been calculated in this work. In addition, three analytic vibrational-quantum-state-specific PESs are obtained by least-squares fitting vibrationally averaged interaction energies for the (v1,v2,v3) = (0, 0, 0), (0, 0, 1) and (0, 1, 0) states of H2O to the three-dimensional Morse/long-range potential function. Each vibrationally averaged PES fitted to 578 points has root-mean-square (rms) deviation smaller than 0.1 cm-1, and required only 53 parameters. With the 3D PESs of the H2O-He dimer system, we employed the combined radial discrete variable representation/angular finite basis representation method and Lanczos algorithm to calculate rovibrational energy levels. The rovibrational spectra and their relative intensities for the H2O-He complex have been predicted for the first time.

  14. The weakly bound He-HCCCN complex: High-resolution microwave spectra and intermolecular potential-energy surface

    Topic, Wendy C.; Jäger, Wolfgang

    2005-08-01

    Rotational spectra of the weakly bound He-HCCCN and He-DCCCN van der Waals complexes were observed using a pulsed-nozzle Fourier-transform microwave spectrometer in the 7-26-GHz frequency region. Nuclear quadrupole hyperfine structures due to the N14 and D nuclei (both with nuclear-spin quantum number I =1) were resolved and assigned. Both strong a and weaker b-type transitions were observed and the assigned transitions were used to fit the parameters of a distortable asymmetric rotor model. The dimers are floppy, near T-shaped complexes. Three intermolecular potential-energy surfaces were calculated using the coupled-cluster method with single and double excitations and noniterative inclusion of triple excitations. Bound-state rotational energy levels supported by these surfaces were determined. The quality of the potential-energy surfaces was assessed by comparing the experimental and calculated transition frequencies and also the corresponding spectroscopic parameters. Simple scaling of the surfaces improved both the transition frequencies and spectroscopic constants. Five other recently reported surfaces [O. Akin-Ojo, R. Bukowski, and K. Szalewicz, J. Chem. Phys. 119, 8379 (2003)], calculated using a variety of methods, and their agreement with spectroscopic properties of He-HCCCN are discussed.

  15. Controlled transition dipole alignment of energy donor and energy acceptor molecules in doped organic crystals, and the effect on intermolecular Förster energy transfer.

    Wang, Huan; Yue, Bailing; Xie, Zengqi; Gao, Bingrong; Xu, Yuanxiang; Liu, Linlin; Sun, Hongbo; Ma, Yuguang

    2013-03-14

    The orientation factor κ(2) ranging from 0 to 4, which depends on the relative orientation of the transition dipoles of the energy donor (D) and the energy acceptor (A) in space, is one of the pivotal factors deciding the efficiency and directionality of resonance energy transfer (RET) in a D-A molecular system. In this work, tetracene (Tc) and pentacene (Pc) are successfully doped in a trans-1,4-distyrylbenzene (DSB) crystalline lattice to form definite D-A mutually perpendicular transition dipole orientations. The cross D-A dipole arrangement results in an extremely small orientation factor, which is about two orders smaller than that in the disordered films. The energy transfer properties from the host (DSB) to the guest (Tc/Pc) were investigated in detail by steady-state as well as time-resolved fluorescence spectroscopy. Our experimental research results show that the small value of κ(2) allows less or partial energy transfer from the host (DSB) to the guest (Tc) in a wide range of guest concentration, with the Förster distance of around 1.5 nm. By controlling the doping concentrations in the Tc and Pc doubly doped DSB crystals, we demonstrate, as an example, for the first time the application of the restricted energy transfer by D-A cross transition dipole arrangement for preparation of a large-size, white-emissive organic crystal with the CIE coordinates of (0.36, 0.37) approaching an ideal white light. In contrast, Tc is also doped in an anthracene crystalline lattice to form head-to-tail D-A transition dipole alignment, which is proved to be highly effective to promote the intermolecular energy transfer. In this doped system, the orientation factor is relatively large and the Förster distance is around 7 nm.

  16. Interaction of red blood cells with a polarized electrode: evidence of long-range intermolecular forces.

    Gingell, D; Fornes, J A

    1976-10-01

    We have investigated the electrostatic interaction of glutaraldehyde-fixed human red cells with a polarizable electrode carrying a defined surface charge density which can be varied continuously through a wide range. Cells in a dilute salt solution are unable to adhere to the electrode at high negative charge, but at lower negative charge densities they are reversibly adherent and can be forced off by increasing the negative polarization. Near zero electrode charge they become irreversibly stuck to the electrode and cannot be evicted even at maximum electrode polarization. Calculation of the electrostatic repulsive force using measured charge densities indicates the existence of an attractive force which may be acting over several hundred angstroms.

  17. Laboratory-Frame Photoelectron Angular Distributions in Anion Photodetachment: Insight into Electronic Structure and Intermolecular Interactions

    Sanov, Andrei

    2014-04-01

    This article provides an overview of some recent advances in the modeling of photoelectron angular distributions in negative-ion photodetachment. Building on the past developments in threshold photodetachment spectroscopy that first tackled the scaling of the partial cross sections with energy, depending on the angular momentum quantum number ℓ, it examines the corresponding formulation of the central potential model and extends it to the more general case of hybrid molecular orbitals. Several conceptual approaches to understanding photoelectron angular distributions are discussed. In one approach, the angular distributions are examined based on the contributions of the symmetry-allowed s and p partial waves of the photodetached electron. In another related approach, the parent molecular orbitals are described based on their dominant s and p characters, whereas the continuum electron is described in terms of interference of the corresponding ℓ = ±1 photodetachment channels.

  18. Fabrication and Intermolecular Interactions of Silk Fibroin/Hydroxybutyl Chitosan Blended Nanofibers

    Xiu-Mei Mo

    2011-03-01

    Full Text Available The native extracellular matrix (ECM is composed of a cross-linked porous network of multifibril collagens and glycosaminoglycans. Nanofibrous scaffolds of silk fibroin (SF and hydroxybutyl chitosan (HBC blends were fabricated using 1,1,1,3,3,3-hexafluoro-2-propanol (HFIP and trifluoroacetic acid (TFA as solvents to biomimic the native ECM via electrospinning. Scanning electronic microscope (SEM showed that relatively uniform nanofibers could be obtained when 12% SF was blended with 6% HBC at the weight ratio of 50:50. Meanwhile, the average nanofibrous diameter increased when the content of HBC in SF/HBC blends was raised from 20% to 100%. Fourier transform infrared spectra (FTIR and 13C nuclear magnetic resonance (NMR showed SF and HBC molecules existed in hydrogen bonding interactions but HBC did not induce conformation of SF transforming from random coil form to β-sheet structure. X-ray diffraction (XRD confirmed the different structure of SF/HBC blended nanofibers from both SF and HBC. Thermogravimetry-Differential thermogravimetry (TG-DTG results demonstrated that the thermal stability of SF/HBC blend nanofibrous scaffolds was improved. The results indicated that the rearrangement of HBC and SF molecular chain formed a new structure due to stronger hydrogen bonding between SF and HBC. These electrospun SF/HBC blended nanofibers may provide an ideal tissue engineering scaffold and wound dressing.

  19. The effect of intermolecular interactions on photoluminescence of a porphyrin side-chain polymer

    Wang Hui; Zhang Wei; Yu Han-Cheng; Huang Jin-Wang; Lin Wei-Zhu; Ji Liang-Nian

    2006-01-01

    Photoluminescence properties and exciton decay dynamics in a porphyrin side-chain polymer, poly[porphyrin acrylate- acrylonitrile (abbreviated p[(por)A-AN]), have been investigated by femtosecond time-resolved photoluminescence spectroscopy. All the luminescences of p[(por)A-AN] films are due to the emissive decay of the photoexcited singlet excitons in the porphyrins. The luminescence efficiencies and lifetimes are increased for samples from pure films to dilute blend films. However, they are increased as the intrachain concentration of the porphyrin sidechain groups is decreased. The intrachain rotation motions of porphyrin sidechain groups result in the initial ultrafast luminescence decays, which are much faster than those due to the interchain interactions. All the samples show no significant red-shift and broadening of the transient luminescence spectra. The interchain and intrachain nonradiative exciton relaxation processes may play an important role in the luminescence dynamics in the p[(por)A-AN] films. The possible origin of different intrachain and interchain dynamic behaviours in p[(por)A-AN] films is discussed.

  20. Redetermined structure, inter-molecular inter-actions and absolute configuration of royleanone.

    Fun, Hoong-Kun; Chantrapromma, Suchada; Salae, Abdul Wahab; Razak, Ibrahim Abdul; Karalai, Chatchanok

    2011-05-01

    The structure of the title diterpenoid, C(20)H(28)O(3), {systematic name: (4bS,8aS)-3-hy-droxy-2-isopropyl-4b,8,8-trimethyl-4b,5,6,7,8,8a,9,10-octa-hydro-phenanthrene-1,4-dione} is confirmed [Eugster et al. (1993 ▶). Private communication (refcode HACGUN). CCDC, Union Road, Cambridge] and its packing is now described. Its absolute structure was established by refinement against data collected with Cu radiation: the two stereogenic centres both have S configurations. One cyclo-hexane ring adopts a chair conformation whereas the other cyclo-hexane ring is in a half-chair conformation and the benzoquinone ring is slightly twisted. An intra-molecular O-H⋯O hydrogen bond generates an S(5) ring motif. In the crystal, mol-ecules are linked into chains along [010] by O-H⋯O hydrogen bonds and weak C-H⋯O inter-actions. The packing also features C⋯O [3.131 (3) Å] short contacts.

  1. Spectroscopic Characterization of Intermolecular Interaction of Amyloid β Promoted on GM1 Micelles

    Maho Yagi-Utsumi

    2011-01-01

    Full Text Available Clusters of GM1 gangliosides act as platforms for conformational transition of monomeric, unstructured amyloid β (Aβ to its toxic β-structured aggregates. We have previously shown that Aβ(1–40 accommodated on the hydrophobic/hydrophilic interface of lyso-GM1 or GM1 micelles assumes α-helical structures under ganglioside-excess conditions. For better understanding of the mechanisms underlying the α-to-β conformational transition of Aβ on GM1 clusters, we performed spectroscopic characterization of Aβ(1–40 titrated with GM1. It was revealed that the thioflavin T- (ThT- reactive β-structure is more populated in Aβ(1–40 under conditions where the Aβ(1–40 density on GM1 micelles is high. Under this circumstance, the C-terminal hydrophobic anchor Val39-Val40 shows two distinct conformational states that are reactive with ThT, while such Aβ species were not generated by smaller lyso-GM1 micelles. These findings suggest that GM1 clusters promote specific Aβ-Aβ interactions through their C-termini coupled with formation of the ThT-reactive β-structure depending on sizes and curvatures of the clusters.

  2. Experimental interrogation of the multidimensional He + ICl(E, v(dagger)) and He + ICl(beta, v(dagger)) intermolecular potential energy surfaces.

    Darr, Joshua P; Loomis, Richard A

    2008-10-14

    Resonant two-photon excitation of the T-shaped and linear He...I(35)Cl(X,v(") = 0) complexes is used to access the intermolecular vibrational levels bound within the He + ICl(beta,v(dagger) = 0-2) and He + ICl(E,v(dagger) = 11,12) intermolecular potentials. The excitation utilizes different metastable intermolecular vibrational levels within the He + ICl(A,v(') = 15) and He + ICl(B,v(') = 2,3) potentials to access levels with varying intermolecular vibrational excitation in the ion-pair states. In addition to providing data revealing properties of the He + ICl(E,v(dagger)) and He + ICl(beta,v(dagger)) potentials, the transition energies of the observed features permit the relative binding energies of the T-shaped and linear ground-state He...ICl(X,v(") = 0) conformers to be accurately measured. The binding energies of the T-shaped and linear He...I(35)Cl(X,v(") = 0) conformers are 16.6(3) and 22.0(2) cm(-1), respectively. These values and the observed transition energies are then used to set the binding energies of the T-shaped He...I(35)Cl complexes in the He + ICl(A,v(') = 15), He + ICl(B,v(') = 3), He + ICl(beta,v(dagger) = 1), and He + ICl(E,v(dagger) = 12) potentials as 13.4(3), 13.3(3), 41(1), and 39.2(4) cm(-1), respectively. Nonadiabatic coupling between specific intermolecular vibrational levels within the He + ICl(beta,v(dagger)) state and the ICl(D('),v(dagger)) molecular state is observed.

  3. The origins of intra- and inter-molecular vibrational couplings: A case study of H{sub 2}O-Ar on full and reduced-dimensional potential energy surface

    Hou, Dan; Ma, Yong-Tao; Zhang, Xiao-Long; Li, Hui, E-mail: Prof-huili@jlu.edu.cn [Institute of Theoretical Chemistry, Jilin University, 2519 Jiefang Road, Changchun 130023 (China)

    2016-01-07

    The origin and strength of intra- and inter-molecular vibrational coupling is difficult to probe by direct experimental observations. However, explicitly including or not including some specific intramolecular vibrational modes to study intermolecular interaction provides a precise theoretical way to examine the effects of anharmonic coupling between modes. In this work, a full-dimension intra- and inter-molecular ab initio potential energy surface (PES) for H{sub 2}O–Ar, which explicitly incorporates interdependence on the intramolecular (Q{sub 1},  Q{sub 2},  Q{sub 3}) normal-mode coordinates of the H{sub 2}O monomer, has been calculated. In addition, four analytic vibrational-quantum-state-specific PESs are obtained by least-squares fitting vibrationally averaged interaction energies for the (v{sub 1},  v{sub 2},  v{sub 3}) =  (0,  0,  0), (0,  0,  1), (1,  0,  0), (0,  1,  0) states of H{sub 2}O to the three-dimensional Morse/long-range potential function. Each vibrationally averaged PES fitted to 442 points has root-mean-square (rms) deviation smaller than 0.15 cm{sup −1}, and required only 58 parameters. With the 3D PESs of H{sub 2}O–Ar dimer system, we employed the combined radial discrete variable representation/angular finite basis representation method and Lanczos algorithm to calculate rovibrational energy levels. This showed that the resulting vibrationally averaged PESs provide good representations of the experimental infrared data, with rms discrepancies smaller than 0.02 cm{sup −1} for all three rotational branches of the asymmetric stretch fundamental transitions. The infrared band origin shifts associated with three fundamental bands of H{sub 2}O in H{sub 2}O–Ar complex are predicted for the first time and are found to be in good agreement with the (extrapolated) experimental values. Upon introduction of additional intramolecular degrees of freedom into the intermolecular potential energy surface, there is clear

  4. Coupled Cluster and Møller-Plesset Perturbation Theory Calculations of Noncovalent Intermolecular Interactions using Density Fitting with Auxiliary Basis Sets from Cholesky Decompositions.

    Boström, Jonas; Pitoňák, Michal; Aquilante, Francesco; Neogrády, Pavel; Pedersen, Thomas Bondo; Lindh, Roland

    2012-06-12

    We compute noncovalent intermolecular interaction energies for the S22 test set [Phys. Chem. Chem. Phys.2006, 8, 1985-1993] of molecules at the Møller-Plesset and coupled cluster levels of supermolecular theory using density fitting (DF) to approximate all two-electron integrals. The error due to the DF approximation is analyzed for a range of auxiliary basis sets derived from Cholesky decomposition (CD) in conjunction with correlation consistent and atomic natural orbital valence basis sets. A Cholesky decomposition threshold of 10(-4)Eh for full molecular CD and its one-center approximation (1C-CD) generally yields errors below 0.03 kcal/mol, whereas 10(-3)Eh is sufficient to obtain the same level of accuracy or better with the atomic CD (aCD) and atomic compact CD (acCD) auxiliary basis sets. Comparing to commonly used predefined auxiliary basis sets, we find that while the aCD and acCD sets are larger by a factor of 2-4 with triple-ζ AO basis sets, they provide results 1-2 orders of magnitude more accurate.

  5. The intermolecular interaction in D2 - CX4 and O2 - CX4 (X = F, Cl) systems: Molecular beam scattering experiments as a sensitive probe of the selectivity of charge transfer component

    Cappelletti, David; Falcinelli, Stefano; Pirani, Fernando

    2016-10-01

    Gas phase collisions of a D2 projectile by CF4 and by CCl4 targets have been investigated with the molecular beam technique. The integral cross section, Q, has been measured for both collisional systems in the thermal energy range and oscillations due to the quantum "glory" interference have been resolved in the velocity dependence of Q. The analysis of the measured Q(v) data provided novel information on the anisotropic potential energy surfaces of the studied systems at intermediate and large separation distances. The relative role of the most relevant types of contributions to the global interaction has been characterized. Extending the phenomenology of a weak intermolecular halogen bond, the present work demonstrates that while D2 - CF4 is basically bound through the balance between size (Pauli) repulsion and dispersion attraction, an appreciable intermolecular bond stabilization by charge transfer is operative in D2 - CCl4. We also demonstrated that the present analysis is consistent with that carried out for the F(2P)-D2 and Cl(2P)-D2 systems, previously characterized by scattering experiments performed with state-selected halogen atom beams. A detailed comparison of the present and previous results on O2-CF4 and O2-CCl4 systems pinpointed striking differences in the behavior of hydrogen and oxygen molecules when they interact with the same partner, mainly due to the selectivity of the charge transfer component. The present work contributes to cast light on the nature and role of the intermolecular interaction in prototype systems, involving homo-nuclear diatoms and symmetric halogenated molecules.

  6. Intermolecular interactions, charge-density distribution and the electrostatic properties of pyrazinamide anti-TB drug molecule: an experimental and theoretical charge-density study.

    Rajalakshmi, Gnanasekaran; Hathwar, Venkatesha R; Kumaradhas, Poomani

    2014-06-01

    An experimental charge-density analysis of pyrazinamide (a first line antitubercular drug) was performed using high-resolution X-ray diffraction data [(sin θ/λ)max = 1.1 Å(-1)] measured at 100 (2) K. The structure was solved by direct methods using SHELXS97 and refined by SHELXL97. The total electron density of the pyrazinamide molecule was modeled using the Hansen-Coppens multipole formalism implemented in the XD software. The topological properties of electron density determined from the experiment were compared with the theoretical results obtained from CRYSTAL09 at the B3LYP/6-31G** level of theory. The crystal structure was stabilized by N-H...N and N-H...O hydrogen bonds, in which the N3-H3B...N1 and N3-H3A...O1 interactions form two types of dimers in the crystal. Hirshfeld surface analysis was carried out to analyze the intermolecular interactions. The fingerprint plot reveals that the N...H and O...H hydrogen-bonding interactions contribute 26.1 and 18.4%, respectively, of the total Hirshfeld surface. The lattice energy of the molecule was calculated using density functional theory (B3LYP) methods with the 6-31G** basis set. The molecular electrostatic potential of the pyrazinamide molecule exhibits extended electronegative regions around O1, N1 and N2. The existence of a negative electrostatic potential (ESP) region just above the upper and lower surfaces of the pyrazine ring confirm the π-electron cloud.

  7. Collecting high-order interactions in an effective pairwise intermolecular potential using the hydrated ion concept: The hydration of Cf{sup 3+}

    Galbis, Elsa; Pappalardo, Rafael R.; Marcos, Enrique Sánchez, E-mail: sanchez@us.es [Departmento de Química Física, Universidad de Sevilla, 41012 Seville (Spain); Hernández-Cobos, Jorge [Instituto de Ciencias Físicas, UNAM, Apartado Postal 48-3, 62251 Cuernavaca (Mexico)

    2014-06-07

    This work proposes a new methodology to build interaction potentials between a highly charged metal cation and water molecules. These potentials, which can be used in classical computer simulations, have been fitted to reproduce quantum mechanical interaction energies (MP2 and BP86) for a wide range of [M(H{sub 2}O){sub n}]{sup m+}(H{sub 2}O){sub ℓ} clusters (n going from 6 to 10 and ℓ from 0 to 18). A flexible and polarizable water shell model (Mobile Charge Density of Harmonic Oscillator) has been coupled to the cation-water potential. The simultaneous consideration of poly-hydrated clusters and the polarizability of the interacting particles allows the inclusion of the most important many-body effects in the new polarizable potential. Applications have been centered on the californium, Cf(III) the heaviest actinoid experimentally studied in solution. Two different strategies to select a set of about 2000 structures which are used for the potential building were checked. Monte Carlo simulations of Cf(III)+500 H{sub 2}O for three of the intermolecular potentials predict an aquaion structure with coordination number close to 8 and average R{sub Cf−−O} in the range 2.43–2.48 Å, whereas the fourth one is closer to 9 with R{sub Cf−−O} = 2.54 Å. Simulated EXAFS spectra derived from the structural Monte Carlo distribution compares fairly well with the available experimental spectrum for the simulations bearing 8 water molecules. An angular distribution similar to that of a square antiprism is found for the octa-coordination.

  8. Intramolecular photo-switching and intermolecular energy transfer as primary photoevents in photoreceptive processes: The case of Euglena gracilis

    Mercatelli, Raffaella; Quercioli, Franco [Istituto Sistemi Complessi, CNR, Via Madonna del Piano 10, 50019 Sesto Fiorentino (Italy); Barsanti, Laura; Evangelista, Valter [Istituto di Biofisica, CNR, Via Moruzzi 1, 56124 Pisa (Italy); Coltelli, Primo [ISTI, CNR, Via Moruzzi 1, 56124 Pisa (Italy); Passarelli, Vincenzo; Frassanito, Anna Maria [Istituto di Biofisica, CNR, Via Moruzzi 1, 56124 Pisa (Italy); Gualtieri, Paolo, E-mail: paolo.gualtieri@pi.ibf.cnr.it [Istituto di Biofisica, CNR, Via Moruzzi 1, 56124 Pisa (Italy)

    2009-07-24

    In this paper we report the results of measurements performed by FLIM on the photoreceptor of Euglenagracilis. This organelle consists of optically bistable proteins, characterized by two thermally stable isomeric forms: A{sub 498,} non fluorescent and B{sub 462}, fluorescent. Our data indicate that the primary photoevent of Euglena photoreception upon photon absorption consists of two contemporaneous different phenomena: an intramolecular photo-switch (i.e., A{sub 498} becomes B{sub 462}), and a intermolecular and unidirectional Forster-type energy transfer. During the FRET process, the fluorescent B{sub 462} form acts as donor for the non-fluorescent A{sub 498} form of the protein nearby, which acts as acceptor. We hypothesize that in nature these phenomena follow each other with a domino progression along the orderly organized and closely packed proteins in the photoreceptor layer(s), modulating the isomeric composition of the photoreceptive protein pool. This mechanism guarantees that few photons are sufficient to produce a signal detectable by the cell.

  9. Theoretical studies for the N{sub 2}–N{sub 2}O van der Waals complex: The potential energy surface, intermolecular vibrations, and rotational transition frequencies

    Zheng, Rui [Key Laboratory of Magnetic Resonance in Biological Systems, State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Centre for Magnetic Resonance, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071 (China); School of Mathematics and Information Science, North China University of Water Resources and Electric Power, Zhengzhou 450011 (China); Zheng, Limin; Yang, Minghui, E-mail: yplu@ntu.edu.sg, E-mail: yangmh@wipm.ac.cn [Key Laboratory of Magnetic Resonance in Biological Systems, State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Centre for Magnetic Resonance, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071 (China); Lu, Yunpeng, E-mail: yplu@ntu.edu.sg, E-mail: yangmh@wipm.ac.cn [Division of Chemistry and Biological Chemistry, School of Physical and Mathematical Sciences, Nanyang Technological University, 21 Nanyang Link, Singapore 637371 (Singapore)

    2015-10-21

    Theoretical studies of the potential energy surface (PES) and bound states are performed for the N{sub 2}–N{sub 2}O van der Waals (vdW) complex. A four-dimensional intermolecular PES is constructed at the level of single and double excitation coupled-cluster method with a non-iterative perturbation treatment of triple excitations [CCSD(T)] with aug-cc-pVTZ basis set supplemented with bond functions. Two equivalent T-shaped global minima are located, in which the O atom of N{sub 2}O monomer is near the N{sub 2} monomer. The intermolecular fundamental vibrational states are assigned by inspecting the orientation of the nodal surface of the wavefunctions. The calculated frequency for intermolecular disrotation mode is 23.086 cm{sup −1}, which is in good agreement with the available experimental data of 22.334 cm{sup −1}. A negligible tunneling splitting with the value of 4.2 MHz is determined for the ground vibrational state and the tunneling splitting increases as the increment of the vibrational frequencies. Rotational levels and transition frequencies are calculated for both isotopomers {sup 14}N{sub 2}–N{sub 2}O and {sup 15}N{sub 2}–N{sub 2}O. The accuracy of the PES is validated by the good agreement between theoretical and experimental results for the transition frequencies and spectroscopic parameters.

  10. HMX/NQ 共晶分子间相互作用的密度泛函理论研究%Study on the Intermolecular Interaction of HMX/NQ Cocrystal Explosive by Density Functional Theory

    杨文升; 苟瑞君; 张树海; 丁雄; 武学; 刘平; 林文禄

    2015-01-01

    To investigate the intermolecular interactions of HMX with high sensitivity/NQ with low sensitivity cocrystal, the structures of four kinds of HMX/NQ cocrystals I,II,III and IV in the text were studied using a density functional theory (DFT).The intermolecular interaction of four kinds of structures of HMX/NQ cocrystal and the properties of the explosive were analyzed and predicted using electrostatic potential,electron density topological,reduced density gradient and trigger bond etc methods.The results show that the nature of the intermolecular interactions of HMX/NQ cocrystal is interactions of a series of weak hydrogen bond and Van der Waals force,involving the interactions of NH…O,CH…O and O…N.The interaction energy of four kinds of configuration bonds decreases in the order of structureIII>struc-tureII≈structureIV>structureI.Compared with HMX and NQ,the trigger bond strength increases,the stability enhances and the sensitivity decreases for HMX/NQ cocrystal and the performance of structure III is more obvious.%为研究 HMX/NQ 共晶分子间的相互作用,基于密度泛函理论(DFT)研究了4种 HMX/NQ 的共晶结构;运用静电势、电子密度拓扑、约化密度梯度和引发键等方法分析和预测了其分子间的相互作用和炸药性质。结果表明,HMX/NQ 共晶的分子间作用本质是一系列弱氢键和范德华力的共同作用,主要表现为 NH…O、CH…O 和N…O 作用;4种构型键的相互作用能大小排序为结构 III>结构 II≈结构 IV>结构 I;与 HMX 和 NQ 相比,HMX/NQ 共晶的引发键强度增大,稳定性增强,感度降低,结构 III 的表现较为明显。

  11. A fourth scale sensitive to the magnetic field; intermolecular frequency symmetry in a specific interaction between protein and low-molecular compound.

    Numao, Naganori; Fukui, Tetsuya; Fukazawa, Yoshiyuki

    2010-12-01

    We found a new method that a specific interaction between prion, i.e., high-molecular compound, and Cp-60, i.e., low-molecular one, could be successfully elucidated with intermolecular frequency symmetry (IFS). To accomplish this, the former sequence is analyzed with a sequence Fourier analysis used average nuclear (N) resonant frequency scale as a fourth one, and the latter structure with a ¹³C-NMR software. Further, such the symmetry could be observed in a specific interaction between a segment of human immunodeficiency virus (HIV)gag and PA-457 or between 1918 neuraminidase and peramivir. Therefore, the IFS rule seems to be evolutionarily conserved as a necessary condition even in a specific protein-organic compound interaction.

  12. The role of weak intermolecular C-H…F interactions in supramolecular assembly: Structural investigations on 3,5- dibenzylidene-piperidin-4-one and database analysis

    R S Rathore; N S Karthikeyan; Y Alekhya; K Sathiyanarayanan; P G Aravindan

    2011-07-01

    The fluorinated and non-fluorinated dibenzylidene-4-piperidones were synthesized and their structures examined using X-ray crystallography. Interestingly, the para-fluorosubstituted dibenzylidene compound, in contrast to other analogs, is characterized by C-H…F bonded one-dimensional packing motif. To evaluate the ability of hydrogen bond donors and acceptors for forming interactions, in general and competitive situation, we have defined statistical descriptors. Analysis of Cambridge Structural Database using these newly defined parameters reveals high propensity of C-H…F interactions in organic crystals. The present structural study suggests much larger role of fluorine driven intermolecular interactions that are even though weak, but possess significant ability to direct and alter the packing.

  13. Inhomogeneous and interacting vacuum energy

    De-Santiago, Josue; Wang, Yuting

    2012-01-01

    Vacuum energy is a simple model for dark energy driving an accelerated expansion of the universe. If the vacuum energy is inhomogeneous in spacetime then it must be interacting. We present the general equations for a spacetime-dependent vacuum energy in cosmology, including inhomogeneous perturbations. We show how any dark energy cosmology can be described by an interacting vacuum+matter. Different models for the interaction can lead to different behaviour (e.g., sound speed for dark energy perturbations) and hence could be distinguished by cosmological observations. As an example we present the cosmic microwave microwave background anisotropies and the matter power spectrum for two different versions of a generalised Chaplygin gas cosmology.

  14. Intermolecular potential energy surface and thermophysical properties of the CH{sub 4}–N{sub 2} system

    Hellmann, Robert, E-mail: robert.hellmann@uni-rostock.de; Bich, Eckard; Vogel, Eckhard [Institut für Chemie, Universität Rostock, 18059 Rostock (Germany); Vesovic, Velisa [Department of Earth Science and Engineering, Imperial College London, London SW7 2AZ (United Kingdom)

    2014-12-14

    A five-dimensional potential energy surface (PES) for the interaction of a rigid methane molecule with a rigid nitrogen molecule was determined from quantum-chemical ab initio calculations. The counterpoise-corrected supermolecular approach at the CCSD(T) level of theory was utilized to compute a total of 743 points on the PES. The interaction energies were calculated using basis sets of up to quadruple-zeta quality with bond functions and were extrapolated to the complete basis set limit. An analytical site-site potential function with nine sites for methane and five sites for nitrogen was fitted to the interaction energies. The PES was validated by calculating the cross second virial coefficient as well as the shear viscosity and binary diffusion coefficient in the dilute-gas limit for CH{sub 4}–N{sub 2} mixtures. An improved PES was obtained by adjusting a single parameter of the analytical potential function in such a way that quantitative agreement with the most accurate experimental values of the cross second virial coefficient was achieved. The transport property values obtained with the adjusted PES are in good agreement with the best experimental data.

  15. Intermolecular interaction as the origin of red shifts in absorption spectra of zinc-phthalocyanine from first-principles.

    Yanagisawa, Susumu; Yasuda, Taiga; Inagaki, Kouji; Morikawa, Yoshitada; Manseki, Kazuhiro; Yanagida, Shozo

    2013-11-07

    We investigate electronic origins of a redshift in absorption spectra of a dimerized zinc phthalocyanine molecule (ZnPc) by means of hybrid density functional theoretical calculations. In terms of the molecular orbital (MO) picture, the dimerization splits energy levels of frontier MOs such as the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of the constituent molecules. Consequently, the absorption wavelength seems to become longer than the monomer as the overlap between the monomers becomes larger. However, for a ZnPc dimer configuration with its cofacially stacked monomer arrangement, the calculated absorption spectra within the time-dependent density functional theory indicates no redshift but blueshift in the Q-band absorption spectrum, i.e., a typical H-aggregate. The origin of the apparently contradictory result is elucidated by the conventional description of the interaction between monomer transition dipoles in molecular dimers [Kasha, M. Radiat. Res. 1963, 20, 55]. The redshift is caused by an interaction between the two head-to-tail transition dipoles of the monomers, while the side-by-side arranged transition dipoles result in a blueshift. By tuning the dipole-dipole interaction based on the electronic natures of the HOMO and the LUMO, we describe a slipped-stacked ZnPc dimer configuration in which the Q-band absorption wavelength increases by as large as 144 nm relative to the monomer Q-band.

  16. Analysis of Cl…Cl and C-H…Cl intermolecular interactions involving chlorine in substituted 2-chloroquinoline derivatives

    Venkatesha R Hathwar; S Mohana Roopan; R Subashini; F Nawaz Khan; T N Guru Row

    2010-09-01

    Six crystal structures of substituted 2-chloroquinoline derivatives have been analysed to evaluate the role of Cl atom as a self recognizing unit resulting in the formation of Cl…Cl and C-H…Cl interactions to generate supramolecular assembly in the solid state. The features of Type I and Type II geometries associated with Cl…Cl interactions have been analysed to show directional preferences leading to differences in the packing motifs in these crystal structures. C-H…Cl interactions are generated exclusively in structures depicting Type II Cl…Cl interaction have been observed in these structures.

  17. Kinetic theory for flows of nonhomogeneous rodlike liquid crystalline polymers with a nonlocal intermolecular potential.

    Wang, Qi; E, Weinan; Liu, Chun; Zhang, Pingwen

    2002-05-01

    The Doi kinetic theory for flows of homogeneous, rodlike liquid crystalline polymers (LCPs) is extended to model flows of nonhomogeneous, rodlike LCPs through a nonlocal (long-range) intermolecular potential. The theory features (i) a nonlocal, anisotropic, effective intermolecular potential in an integral form that is consistent with the chemical potential, (ii) short-range elasticity as well as long-range isotropic and anisotropic elasticity, (iii) a closed-form stress expression accounting for the nonlocal molecular interaction, and (iv) an extra elastic body force exclusively associated with the integral form of the intermolecular potential. With the effective intermolecular potential, the theory is proven to be well posed in that it warrants a positive entropy production and thereby the second law of thermodynamics. Approximate theories are obtained by gradient expansions of the number density function in the free energy density.

  18. HMX/DMF溶剂化物结构和分子间相互作用的理论研究%Theoretical Investigation on Structure and Intermolecular Interaction for HMX/ DMF Solvate

    段晓惠; 于海利; 陈杰; 李洪珍

    2012-01-01

    采用量子化学计算和分子动力学(MD)模拟,研究了溶剂化物环四亚甲基四硝胺(HMX)/N,N-二甲基甲酰胺(DMF)的结构和分子间相互作用.对浸渍在DMF溶剂中的β-HMX分子的MD模拟表明,HMX的分子构象已经从β转变为α相.在MP2/6-31G*水平上的理论计算也说明,在DMF溶剂中,α-HMX比β-HMX更稳定.这解释了在HMX/DMF溶剂化物的多晶型中,所有的HMX分子均呈α构象的原因.采用MP2/6-31 G*方法,对α-HMX和DMF分子间可能的同型和异型二聚体进行结构优化.结果表明,组分间存在C—H…O氢键相互作用,并且α-HMX/DMF的稳定化能非常接近α-HMX/αα-HMX,并远远大于DMF二聚体的.这意味着异型分子间力可和同型分子间力竞争.从热力学的观点来看,共结晶过程可能发生.对α-HMX在DMF中的过饱和溶液的MD模拟表明,分子间相互作用对共结晶有利.这些理论研究对理解在HMX的DMF溶液中为什么发生的是共结晶而不是重结晶提供了有价值的信息.%The structures and intermolecular interactions for octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX)/N,N-dimethylformamide (DMF) solvate have been investigated through quantum chemistry calculations and molecular dynamics (MD) simulations.MD simulation for a β-HMX molecule immersed in DMF solvent shows that β conformation has been transformed into α form.Theoretical calculations at the MP2/6-31G* level also indicate that the α HMX is more stable thanβ-HMX in DMF solution.This explains why all HMX molecules present α-form in the polymorphic forms of HMX/DMF solvate.Geometrical optimizations at-the level of MP2/6-31G* are performed for all the possible homodimers and heterodimers between α-HMX and DMF. Results reveal that C—H…O hydrogen bond interactions exist between components. Moreover,the stabilization energy of α-HMX/DMF is very close to that of α-HMX/α-HMX and much larger than that of DMF dimer.This means that the heteromeric

  19. Dynamics of interacting dark energy

    Caldera-Cabral, Gabriela; Urena-Lopez, L Arturo

    2008-01-01

    Dark energy and dark matter are only indirectly measured via their gravitational effects. It is possible that there is an exchange of energy within the dark sector, and this offers an interesting alternative approach to the coincidence problem. We consider two broad classes of interacting models where the energy exchange is a linear combination of the dark sector densities. The first class has been previously investigated, but we define new variables and find a new exact solution, which allows for a more direct, transparent and comprehensive analysis. The second class has not been investigated in general form before. We give general conditions on the parameters in both classes to avoid unphysical behavior (such as negative energy densities).

  20. Roles of nonpolar and polar intermolecular interactions in the improvement of the drug loading capacity of PEO-b-PCL with increasing PCL content for two hydrophobic Cucurbitacin drugs.

    Patel, Sarthak K; Lavasanifar, Afsaneh; Choi, Phillip

    2009-09-14

    Molecular dynamics (MD) simulation was used to study the roles of nonpolar and polar intermolecular interactions in the improvement of the drug loading capacity of poly(ethylene oxide)-b-poly(epsilon-caprolactone) (PEO-b-PCL) with increasing PCL content for two water insoluble anticancer drugs: Cucurbitacin B (CuB) and Cucurbitacin I (CuI). In particular, random binary mixture models containing 10-12 wt % drug and remaining PEO-b-PCL with three different PCL/PEO (w/w) ratios (0.5, 1, and 2) were used to calculate their Flory-Huggins interaction parameters (chi). The MD simulation results show that, for both CuB and CuI, the computed chi decreases (i.e., affinity increases) with increasing PCL/PEO ratio. Such results are consistent with our experimental observation that increasing the PCL/PEO (w/w) ratio from 1 to 4.8 significantly increases the drug loading capacity of micelles formed by PEO-b-PCL for both drugs. Analysis of the energy data shows that increasing affinity (loading) at higher PCL/PEO ratio is attributed to the increase in favorable polar interactions and to the formation of additional hydrogen bonds (H-bonds) between the drugs and the PCL block rather than to the increase in the hydrophobic characteristics of the diblock copolymer as one would normally expect. In fact, the nonpolar intermolecular interactions became more unfavorable at higher PCL/PEO ratio. Analysis of the radial distribution functions of the model mixtures indicates that at high PCL/PEO ratio, multiple H-bond sites on the PCL block interacted with single H-bond sites on the drug molecules. However, at low PCL/PEO ratio, only single H-bonds formed between various H-bond sites on the drug molecules and those of the PCL and PEO blocks. It seems that formation of H-bonds between multiple H-bond sites on the PCL block and single H-bond sites on the drug molecules is responsible for inducing drug/PEO-b-PCL affinity. The finding also explains the experimental observation that release rates

  1. Further investigation of the intermolecular interactions and component distributions in a [Bmim][BF4]-based polystyrene composite membranes using two-dimensional correlation infrared spectroscopy.

    Shi, Jingya; Wu, Peiyi; Yan, Feng

    2010-07-06

    The intermolecular interaction and distribution of components in [Bmim][BF(4)]-based polystyrene composite membrane which is composed of 1-butyl-3-methylimidazolium tetrafluoroborate ([Bmim][BF(4)]), poly(1-(2-methyl acryloyloxyundecyl)-3-methylimidazolium bromide) (poly(MAUM-Br)) and polystyrene is investigated by in situ Fourier transform infrared spectroscopy (FTIR) and two-dimensional correlation infrared spectroscopy (2DIR) in this study. A proposed model about the structure of this composite material is presented, and a sketch map about the local distributions of components is provided. In this model, alkyl chains in [Bmim][BF(4)], poly(MAUM-Br), and polystyrene in this system were supposed to form a polymeric network through aggregation or copolymerization. Cations of ionic liquids separate into the polymer network, while anions are kept mainly through the Coulomb force and partially by the hydrogen bonding between cations and anions. To support this model, FTIR has provided some hints on the pi-pi interaction existing in this complex material between the imidazole ring of ionic liquids and the benzene ring of polystyrene, based on the discovery of the shifts of IR absorption bands assigned to the C-C stretching vibrational mode. The sequential order of the responses from different chemical groups toward the variation of temperature is calculated by 2DIR, and the results suggest how different components distributed in this [Bmim][BF(4)]-based polystyrene composite membrane.

  2. A quantum-chemical validation about the formation of hydrogen bonds and secondary interactions in intermolecular heterocyclic systems

    Boaz Galdino Oliveira

    2009-08-01

    Full Text Available We have performed a detailed theoretical study in order to understand the charge density topology of the C2H4O···C2H2 and C2H4S···C2H2 heterocyclic hydrogen-bonded complexes. Through the calculations derived from Quantum Theory of Atoms in Molecules (QTAIM, it was observed the formation of hydrogen bonds and secondary interactions. Such analysis was performed through the determination of optimized geometries at B3LYP/6-31G(d,p level of theory, by which is that QTAIM topological operators were computed, such as the electronic density ρ(r, Laplacian Ñ2ρ(r, and ellipticity ε. The examination of the hydrogen bonds has been performed through the measurement of ρ(r, Ñ2ρ(r and ε between (O···H—C and (S···H—C, whereas the secondary interaction between axial hydrogen atoms Hα and carbon of acetylene. In this insight, it was verified the existence of secondary interaction only in C2H4S···C2H2 complex because its structure is propitious to form multiple interactions.

  3. Alkane sorption in molecular sieves: The contribution of ordering, intermolecular interactions and sorption on Brondsted acid sites

    Eder, Florian; Lercher, Johannes A.

    1997-01-01

    Distinct molecular ordering of sorbed alkanes is observed in MFI zeolites when the chain length of the alkane is similar to the length of the zig-zag channels (i.e., with n-hexane and n-heptane). In contrast, sorbate-sorbate interactions lead to an increase of the heat of adsorption with increasing

  4. Structural analysis of intermolecular interactions in the kinesin adaptor complex fasciculation and elongation protein zeta 1/ short coiled-coil protein (FEZ1/SCOCO.

    Marcos Rodrigo Alborghetti

    Full Text Available Cytoskeleton and protein trafficking processes, including vesicle transport to synapses, are key processes in neuronal differentiation and axon outgrowth. The human protein FEZ1 (fasciculation and elongation protein zeta 1 / UNC-76, in C. elegans, SCOCO (short coiled-coil protein / UNC-69 and kinesins (e.g. kinesin heavy chain / UNC116 are involved in these processes. Exploiting the feature of FEZ1 protein as a bivalent adapter of transport mediated by kinesins and FEZ1 protein interaction with SCOCO (proteins involved in the same path of axonal growth, we investigated the structural aspects of intermolecular interactions involved in this complex formation by NMR (Nuclear Magnetic Resonance, cross-linking coupled with mass spectrometry (MS, SAXS (Small Angle X-ray Scattering and molecular modelling. The topology of homodimerization was accessed through NMR (Nuclear Magnetic Resonance studies of the region involved in this process, corresponding to FEZ1 (92-194. Through studies involving the protein in its monomeric configuration (reduced and dimeric state, we propose that homodimerization occurs with FEZ1 chains oriented in an anti-parallel topology. We demonstrate that the interaction interface of FEZ1 and SCOCO defined by MS and computational modelling is in accordance with that previously demonstrated for UNC-76 and UNC-69. SAXS and literature data support a heterotetrameric complex model. These data provide details about the interaction interfaces probably involved in the transport machinery assembly and open perspectives to understand and interfere in this assembly and its involvement in neuronal differentiation and axon outgrowth.

  5. All-atom Molecular Dynamic Simulations and NMR Spectra Study on Intermolecular Interactions of N,N-dimethylacetamide-Water System

    Rong Zhang; Zai-you Tan; San-lai Luo

    2008-01-01

    N,N-dimethylacetamide (DMA) has been investigated extensively in studying models of peptide bonds. An all-atom MD simulation and the NMR spectra were performed to investigate the interactions in the DMA- water system. The radial distribution functions (RDFs) and the hydrogen-bonding network were used in MD simulations. There are strong hydrogen bonds and weak C-H…O contacts in the mixtures, as shown by the analysis of the RDFs. The insight structures in the DMA-water mixtures can be classified into different regions by the analysis of the hydrogen-bonding network. Chemical shifts of the hydrogen atom of water molecule with concentration and temperatures are adopted to study the interactions in the mixtures. The results of NMR spectra show good agreement with the statistical results of hydrogen bonds in MD simulations.

  6. Quantitative analysis of weak interactions by Lattice energy calculation, Hirshfeld surface and DFT studies of sulfamonomethoxine

    Patel, Kinjal D.; Patel, Urmila H.

    2017-01-01

    Sulfamonomethoxine, 4-Amino-N-(6-methoxy-4-pyrimidinyl) benzenesulfonamide (C11H12N4O3S), is investigated by single crystal X-ray diffraction technique. Pair of N-H⋯N and C-H⋯O intermolecular interactions along with π···π interaction are responsible for the stability of the molecular packing of the structure. In order to understand the nature of the interactions and their quantitative contributions towards the crystal packing, the 3D Hirshfeld surface and 2D fingerprint plot analysis are carried out. PIXEL calculations are performed to determine the lattice energies correspond to intermolecular interactions in the crystal structure. Ab initio quantum chemical calculations of sulfamonomethoxine (SMM) have been performed by B3LYP method, using 6-31G** basis set with the help of Schrodinger software. The computed geometrical parameters are in good agreement with the experimental data. The Mulliken charge distribution, calculated using B3LYP method to confirm the presence of electron acceptor and electron donor atoms, responsible for intermolecular hydrogen bond interactions hence the molecular stability.

  7. Restricted mobility of side chains on concave surfaces of solenoid proteins may impart heightened potential for intermolecular interactions.

    Ramya, L; Gautham, N; Chaloin, Laurent; Kajava, Andrey V

    2015-09-01

    Significant progress has been made in the determination of the protein structures with their number today passing over a hundred thousand structures. The next challenge is the understanding and prediction of protein-protein and protein-ligand interactions. In this work we address this problem by analyzing curved solenoid proteins. Many of these proteins are considered as "hub molecules" for their high potential to interact with many different molecules and to be a scaffold for multisubunit protein machineries. Our analysis of these structures through molecular dynamics simulations reveals that the mobility of the side-chains on the concave surfaces of the solenoids is lower than on the convex ones. This result provides an explanation to the observed preferential binding of the ligands, including small and flexible ligands, to the concave surface of the curved solenoid proteins. The relationship between the landscapes and dynamic properties of the protein surfaces can be further generalized to the other types of protein structures and eventually used in the computer algorithms, allowing prediction of protein-ligand interactions by analysis of protein surfaces.

  8. Does a Second Halogen Atom Affect the Nature of Intermolecular Interactions in Protic Acid-Haloethylene Complexes? in (E)-1-CHLORO-2-FLUOROETHYLENE-HYDROGEN Chloride it Depends on how you Look at it

    Leung, Helen O.; Marshall, Mark D.

    2016-06-01

    As part of a systematic study of the effect of chlorine substitution on the structures of protic acid haloethylene complexes, the structure of the (E)-1-chloro-2-fluoroethylene-hydrogen chloride complex has been investigated using ab initio quantum chemistry calculations and microwave spectroscopy. Although theory predicts a non-planar equilibrium structure for this species, it is only 7 cm-1 lower in energy than the planar geometry connecting the two equivalent minima on either side of the haloethylene plane, and the observed spectrum is consistent with a planar, average structure, likely the result of zero-point averaging. The geometry is very similar to the fluorine binding, vinyl fluoride-hydrogen chloride complex, suggesting that the substitution of chlorine for a hydrogen trans to the fluorine atom has very little effect on intermolecular interactions in this case. On the other hand, vinyl chloride-hydrogen chloride adopts a non-planar, chlorine binding configuration so that alternatively one could say that the presence of fluorine has a large effect on protic acid-chlorine interactions.

  9. Anisotropic intermolecular interactions and rotational ordering in hydrogen containing solids. Final report, January 1, 1972--June 30, 1978

    White, D.

    1978-01-01

    Thermodynamic properties, order-disorder phenomena, optical, electric and magnetic properties of hydrogen-containing molecular solids have been investigated. A summary of the findings of this 6 year research program is presented here. The approach in these studies was (a) thermodynamic and transport studies extending to very low temperatures, (b) pulsed NMR studies for determination of structural parameters important to spin-lattice relaxation, and (c) pulsed laser studies for the investigation of excitations and energy transfer mechanisms in solids. (GHT)

  10. Intermolecular interaction of voriconazole analogues with model membrane by DSC and NMR, and their antifungal activity using NMR based metabolic profiling.

    Kalamkar, Vaibhav; Joshi, Mamata; Borkar, Varsha; Srivastava, Sudha; Kanyalkar, Meena

    2013-11-01

    The development of novel antifungal agents with high susceptibility and increased potency can be achieved by increasing their overall lipophilicity. To enhance the lipophilicity of voriconazole, a second generation azole antifungal agent, we have synthesized its carboxylic acid ester analogues, namely p-methoxybenzoate (Vpmb), toluate (Vtol), benzoate (Vbz) and p-nitrobenzoate (Vpnb). The intermolecular interactions of these analogues with model membrane have been investigated using nuclear magnetic resonance (NMR) and differential scanning calorimetric (DSC) techniques. The results indicate varying degree of changes in the membrane bilayer's structural architecture and physico-chemical characteristics which possibly can be correlated with the antifungal effects via fungal membrane. Rapid metabolite profiling of chemical entities using cell preparations is one of the most important steps in drug discovery. We have evaluated the effect of synthesized analogues on Candida albicans. The method involves real time (1)H NMR measurement of intact cells monitoring NMR signals from fungal metabolites which gives Metabolic End Point (MEP). This is then compared with Minimum Inhibitory Concentration (MIC) determined using conventional methods. Results indicate that one of the synthesized analogues, Vpmb shows reasonably good activity.

  11. A theoretical-experimental proposal, in teaching sequences about intermolecular interactions on teaching chemistry using varations of the test of adulteration in gasline and urucum dyes

    Ademir de Souza Pereira

    2012-09-01

    Full Text Available This paper reports presents the results of a research developed with students of the high school in the Dourados, Mato Grosso do Sul, with the objective of proposing a theoretical-experimental teaching sequences, potentially significant, approaching the theme Intermolecular Interactions. The teaching sequence was developed with 44 students of the last year of the high school, with the duration of 9 classes of 50 minutes. The methodology presents the characteristics of the qualitative research, being based on David Ausubel's theoretical. We used, as advance organizer, the test determination of the ethanol content in gasoline, adapting, along the experiments, to the use of the natural dyes of the urucum seeds communly used through the region the research was done. The instruments used to collect the information was through the use of questionnaires and observations of the classes. At the end 32 students presented arguments, developing in each stage, as well as in participation, as in classroom discussion, evidencing the evolution conceptual on the process of significant learning.

  12. Solid-State [2+2] Photodimerization and Photopolymerization of α,ω-Diarylpolyene Monomers: Effective Utilization of Noncovalent Intermolecular Interactions in Crystals

    Yoriko Sonoda

    2010-12-01

    Full Text Available [2+2] Photocycloaddition of olefins is a very useful reaction in synthetic organic chemistry to obtain cyclobutane-containing molecules, which are almost inaccessible by other methods. The reaction, when performed in the crystalline state, occurs more efficiently and selectively than in homogeneous solution due to tight and regular molecular arrangement in the crystal state. Despite numerous examples for the solid-state [2+2] photodimerization of monoenes, however, it is still a challenge to prepare not only dimers but also higher oligomers and polymers from conjugated polyenes, which have multiple reactive double bonds in a molecule. In our recent studies of the solid-state photoreactions of α,ω-diarylpolyenes, noncovalent intermolecular interactions in crystals were effectively utilized to prealign molecules in stacking arrangements, suitable for the [2+2] reaction. With appropriate ring-substituents, [2+2] photodimerization and photopolymerization of the polyenes took place, although the degree of polymerization was relatively low. This review will describe the details of these reactions.

  13. Studies on the intermolecular forces involved in the antibody-antigen interactions, using V3 synthetic peptides and sera from HIV1 seropositive patients.

    Măgureanu, C G; Diaconu, C; Alexandrescu, R; Tirdei, G; Cernescu, C

    1994-01-01

    The nature of physical forces responsible for the antibody-antigen (Ab-Ag) reaction was analyzed in an original system, represented by synthetic peptides derived from the V3 consensus sequences of some HIV1 subtypes gp 120 and HIV1 positive human serum. For locating antigenic determines, flexibility, hydrophilicity and hydrophobicity profiles of the V3 peptides were analysed. The hydrophilicity indicates that V3 apex borders are involved in the first stage of the reaction. The flexibility and hydrophobicity suggest that the apex of the V3 loop (GPGR/Q) is involved in the stabilization of the complex by hydrophobic interactions. Further, we followed up the influence of the dielectric constant and of the pH upon the forces established between Ab and Ag. Modifications in the dielectric constant and pH reveal a significant contribution of electrostatic and van der Waals forces in securing the intermolecular complementarity. D2O produces the highest augmentation of the antibody affinity for the most hydrophilic peptides, while a very slight one was recorded for the most hydrophobic sequence. A high affinity of antibodies for the peptides MN, R and Z was registered at an acid pH, when their His residue was protonated. On the contrary, no influence was recorded in the case of the peptide A, which does not contain any His residue.

  14. Intra and inter-molecular interactions dictate the aggregation state of irinotecan co-encapsulated with floxuridine inside liposomes

    Dicko, A.; Frazier, A.A.; Liboiron, B.D.;

    2008-01-01

    PURPOSE: The inter/intramolecular interactions between drugs (floxuridine, irinotecan) and excipients (copper gluconate, triethanolamine) in the dual-drug liposomal formulation CPX-1 were elucidated in order to identify the physicochemical properties that allow coordinated release of irinotecan...... the aggregation state of the drugs within the liposomes. RESULTS: Coordinated release of the drugs from liposomes was disrupted by removing copper gluconate. Approximately 45% of the total irinotecan was detectable in the copper-containing CPX-1 formulation by NMR, which decreased to 19% without copper present...... in the liposomal interior. Formation of higher order, NMR-silent aggregates was associated with slower and uncoordinated irinotecan release relative to floxuridine and loss of the synergistic drug/drug ratio. Solution spectroscopy and calorimetry revealed that while all formulation components were required...

  15. Intermolecular interactions in the solid state structures of neutral and N-protonated 5-alkoxymethyl-8-hydroxyquinolines

    Schulze, Mathias M.; Böhme, Uwe; Schwarzer, Anke; Weber, Edwin

    2017-04-01

    A series of five different alkoxymethyl substituted derivatives of 8-hydroxyquinoline was synthesised both in protonated (1a-1e) and neutral (2a-2e) form. The alkoxymethyl groups are MeO (1a, 2a), EtO (1b, 2b), n-PrO (1c, 2c), iso-PrO (1d, 2d), n-BuO (1e, 2e). The compounds were characterised by single crystal X-ray diffraction and spectroscopic methods. Hirshfeld surface analysis was performed to analyse the crystal packing quantitatively. Topological analysis of the electron density distribution delivers information about the strength of the hydrogen bonds. The overall results reveal a main difference between the charged (1a-1d) and uncharged (2a-2e) compounds in the orientation of the hydroxyl group resulting in a different cyclic dimer formation. In both cases the structures are dominated by hydrogen bonding (1a-1d: Osbnd H⋯Cl, Nsbnd H⋯Cl and 2a-2e: Osbnd H⋯N). Furthermore, all crystal structures show π involved interactions though taking only a minor part in the packing of the molecules.

  16. High-Energy Neutrino Interactions

    2002-01-01

    This experiment studies neutrino interactions in iron at the highest available energies using the narrow-band neutrino beam N3 and the wide-band neutrino beam N1. The basis of the detector is a massive target-calorimeter in which the energy deposited by a neutrino (or antineutrino) is measured by electronic techniques and the momentum of outgoing muons is determined by magnetic deflection. The detector is constructed in the form of a 20 m long iron-cored toroidal magnet, composed of modules of length 70~cm and 90~cm, and of 3.75~m diameter. Drift chambers placed in between each module measure the trajectory of muons from the neutrino interactions. The modules are of three types. The first ten modules are constructed of 2.5~cm iron plates with 20~scintillator planes inserted between the plates. The next five modules are constructed of 5~cm plates with 15~planes of scintillator and the last six modules are constructed of 15~cm plates with 5~planes of scintillators. The total mass of the detector is @=~1400 tons...

  17. Microwave spectra of the SiH4-H2O complex: A new sort of intermolecular interaction

    Kawashima, Yoshiyuki; Suenram, Richard D.; Hirota, Eizi

    2016-09-01

    Microwave spectral patterns observed for the silane-water complex were found much different from those of the methane-water complex. The SiH4-H2O complex is likely to have a tightly bound structure. The effective rotational and centrifugal distortion constants: B = 3621.1193 (45) MHz and DJ = 49.84 (30) kHz led to the distance between the Si and O atoms in the complex to be 3.3 Å, much shorter than the C and O separation in the CH4-H2O of 3.7 Å, and to the silane-water stretching force constant and stretching frequency to be 2.88 N/m and 65 cm-1, respectively, which are to be compared with 1.52 N/m and 55 cm-1 of the CH4-H2O. The characteristic features of the spectra observed for the main species 28SiH4-H2O are common to those of isotopic species: 29SiH4-H2O, 30SiH4-H2O, 28SiH4-H218O, 28SiH4-D2O, 29SiH4-D2O, 30SiH4-D2O, 28SiH4-HDO, 29SiH4-HDO, 30SiH4-HDO, 28SiD4-H2O, 28SiD4-D2O, and 28SiD4-HDO. The observed spectra also indicate that the silane executes a threefold internal rotation about one of its four Si-H bonds, while the C2 symmetry axis of the water is bent away from the internal-rotation axis. An internal axis method analysis yielded an estimate of the internal-rotation potential barrier V3 to be 140 ± 50 cm-1, and those based on diagonalization of a principal axis method Hamiltonian matrix and on the extended internal axis method resulted in V3 ranging from 180 to 100 cm-1, depending on the isotopic species studied. All the measurements were done by using a pulsed nozzle Fourier transform microwave spectrometer, and the spectral assignments were made with the aid of the Stark effect, which yielded the dipole moment to be 1.730 (10) D. Transitions in higher energy states of the SiH4 internal rotation were observed, clearly resolved from the main lines, when the carrier gas was replaced from Ar to Ne.

  18. Intermolecular and surface forces

    Israelachvili, Jacob N

    2011-01-01

    This reference describes the role of various intermolecular and interparticle forces in determining the properties of simple systems such as gases, liquids and solids, with a special focus on more complex colloidal, polymeric and biological systems. The book provides a thorough foundation in theories and concepts of intermolecular forces, allowing researchers and students to recognize which forces are important in any particular system, as well as how to control these forces. This third edition is expanded into three sections and contains five new chapters over the previous edition.· starts fr

  19. Intermolecular interactions between salmon calcitonin, hyaluronate, and chitosan and their impact on the process of formation and properties of peptide-loaded nanoparticles.

    Umerska, Anita; Corrigan, Owen I; Tajber, Lidia

    2014-12-30

    The principal aim of this work was to study the formulation of a ternary complex comprising salmon calcitonin (sCT), hyaluronate (HA), and chitosan (CS) in a nanoparticle (NP) format. As interactions between the constituents are possible, their presence and component mass mixing ratio (MMR) and charge mixing ratio (CMR) were investigated to tune the properties of NPs. Intermolecular interactions between sCT and HA as well as sCT and CS were studied by infrared spectroscopy (FTIR) and dynamic viscosity. The impact of MMR, CMR, and HA molecular weight on the sCT loading capacity in NPs and in vitro release properties was determined. sCT complexes to HA via electrostatic interactions and a support for hydrophobic interactions between sCT and HA as well as sCT and CS was found by FTIR. The sCT/HA complex is soluble but, depending on the mass mixing ratio between sCT and HA, NPs and microparticles were also formed indicative of associative phase separation between HA and sCT. The negatively charged HA/CS/sCT NPs were characterized by very high values (above 90%) of peptide association for the systems tested. Also, high sCT loading up to 50% were achieved. The peptide loading capacity and in vitro release properties were dependent on the NP composition. The zeta potential of the NPs without sCT was negative and ranging from -136 to -36 mV, but increased to -84 to -19 mV when the peptide was loaded. The particle size was found to be smaller and ranging 150-230 nm for sCT/NPs in comparison to NPs without sCT (170-260 nm). Short-term storage studies in liquid dispersions showed that the colloidal stability of NPs was acceptable and no release of sCT was observed for up to 3 days. In conclusion, a range of NP systems comprising sCT, HA, and CS was successfully developed and characterized. Such NPs may be considered as a suitable nanoparticulate format for the delivery of sCT.

  20. An intermolecular H-O potential for methyl rotations in solid nitromethane

    Rice, Betsy M.; Trevino, S. F.

    1991-06-01

    A reliable determination of the (H-O) intermolecular potential by which molecules of nitromethane interact with each other is presented. This effort is based upon a very complete body of experimental information which is available on the crystal structure and the rotational properties of the methyl group of the molecule in the solid state. The crystal structure is known in the temperature range of 4-233 K. The rotational properties of the methyl group of the molecule have been studied by inelastic neutron scattering with which the energy levels, including the ground state tunnel splitting, have been measured in both the protonated and deuterated samples. These studies provide a most comprehensive characterization of any such similar molecular crystal. The measured properties are directly related to the intermolecular potential but the inversion of the underlying intermolecular potential from the measured properties has not been straight forward. We describe the application of the principle of maximum entropy in the determination of an intermolecular H-O potential. The resulting potential is of a novel character. At 3.5 GPa x-ray diffraction studies indicate that the equilibrium orientation of the methyl group in crystalline nitromethane is rotated 45° from the position in the low-temperature ambient pressure form. Calculations of the potential energy as a function of methyl group orientation in crystalline nitromethane at a pressure of 3.5 GPa using the intermolecular potential described herein has reproduced this experimental observation.

  1. Intermolecular Vibrations of Hydrophobic Amino Acids

    Williams, Michael Roy Casselman

    Hydrophobic amino acids interact with their chemical environment through a combination of electrostatic, hydrogen bonding, dipole, induced dipole, and dispersion forces. These interactions all have their own characteristic energy scale and distance dependence. The low-frequency (0.1-5 THz, 5-150 cm-1) vibrational modes of amino acids in the solid state are a direct indicator of the interactions between the molecules, which include interactions between an amino acid functional group and its surroundings. This information is central to understanding the dynamics and morphology of proteins. The alpha-carbon is a chiral center for all of the hydrophobic amino acids, meaning that they exist in two forms, traditionally referred to as L- and D-enantiomers. This nomenclature indicates which direction the molecule rotates plane-polarized visible light (levorotory and dextrorotory). Chiral a-amino acids in proteins are exclusively the L-variety In the solid state, the crystal lattice of the pure L-enantiomer is the mirror image of the D-enantiomer crystal lattice. These solids are energetically identical. Enantiomers also have identical spectroscopic properties except when the measurement is polarization sensitive. A mixture of equal amounts D- and L-amino acid enantiomers can crystallize into a racemic (DL-) structure that is different from that of the pure enantiomers. Whether a solution of both enantiomers will crystallize into a racemic form or spontaneously resolve into a mixture of separate D- and L-crystals largely depends on the interactions between molecules available in the various possible configurations. This is an active area of research. Low-frequency vibrations with intermolecular character are very sensitive to changes in lattice geometry, and consequently the vibrational spectra of racemic crystals are usually quite distinct from the spectra of the crystals of the corresponding pure enantiomers in the far-infrared (far-IR). THz time-domain spectroscopy (THz

  2. Dynamics of Interacting Tachyonic Teleparallel Dark Energy

    Ali Banijamali

    2014-01-01

    Full Text Available We consider a tachyon scalar field which is nonminimally coupled to gravity in the framework of teleparallel gravity. We analyze the phase-space of the model, known as tachyonic teleparallel dark energy, in the presence of an interaction between dark energy and background matter. We find that although there exist some late-time accelerated attractor solutions, there is no scaling attractor. So, unfortunately interacting tachyonic teleparallel dark energy cannot alleviate the coincidence problem.

  3. Vacuum energies and multipole interactions

    Rangel, Fabricio Augusto Barone

    2016-01-01

    In this paper, we present a quantum-field-theoretical description of the interaction between stationary and localized external sources linearly coupled to bosonic fields (specifically, we study models with a scalar and the Maxwell field). We consider external sources that simulate not only point charges but also higher-multipole distributions along D-dimensional branes. Our results complement the ones previously obtained in reference [1].

  4. Intermolecular Contrast in Atomic Force Microscopy Images without Intermolecular Bonds

    Hämäläinen, Sampsa K.; van der Heijden, N.J. (Nadine); van der Lit, Joost; den Hartog, Stephan; Liljeroth, Peter; Swart, Ingmar

    2014-01-01

    Intermolecular features in atomic force microscopy images of organic molecules have been ascribed to intermolecular bonds. A recent theoretical study [P. Hapala et al., Phys. Rev. B 90, 085421 (2014)] showed that these features can also be explained by the flexibility of molecule-terminated tips. We

  5. Nuclear magnetic resonance, fluorescence correlation spectroscopy and time-resolved fluorescence anisotropy studies of intermolecular interactions in bis(1-methyl-1H-imidazol-3-ium-3-yl)dihydroborate bis(trifluoromethylsulfonyl)amide and its mixtures with various cosolvents

    Sahu, Prabhat Kumar; Nanda, Raju; Seth, Sudipta; Ghosh, Arindam; Sarkar, Moloy

    2016-09-01

    Keeping in mind the potential usefulness of mixed ionic liquid (IL)-cosolvents systems in several industrial applications, intermolecular interactions between a borate-based IL, bis(1-methyl-1H-imidazol-3-ium-3-yl)dihydroborate bis(trifluoromethylsulfonyl)amide ([BIMIMDBA][TF2N]), and its binary mixtures with several molecular solvents has been investigated through NMR and fluorescence spectroscopy. Analysis of the 1H chemical shifts (δ/ppm) and translational diffusion coefficients (D) of the IL in different solvent mixtures demonstrate interplay of nonspecific (ion-dipole) and specific (hydrogen bonding) interactions in governing the properties of these mixtures. Fluorescence correlation spectroscopy (FCS) and time-resolved fluorescence anisotropy data provide evidence in favour of different IL-solvent interaction for different IL-cosolvent systems.

  6. Dark energy interacting with two fluids

    Cruz, Norman [Departamento de Fisica, Facultad de Ciencia, Universidad de Santiago, Casilla 307, Santiago (Chile)], E-mail: ncruz@lauca.usach.cl; Lepe, Samuel [Instituto de Fisica, Facultad de Ciencias Basicas y Matematicas, Universidad Catolica de Valparaiso, Avenida Brasil 2950, Valparaiso (Chile)], E-mail: slepe@ucv.cl; Pena, Francisco [Departamento de Ciencias Fisicas, Facultad de Ingenieria, Ciencias y Administracion, Universidad de La Frontera, Avda. Francisco Salazar 01145, Casilla 54-D Temuco (Chile)], E-mail: fcampos@ufro.cl

    2008-05-29

    A cosmological model of dark energy interacting with dark matter and another general component of the universe is investigated. We found general constraints on these models imposing an accelerated expansion. The same is also studied in the case for holographic dark energy.

  7. Interacting Dark Energy Models -- Scalar Linear Perturbations

    Perico, E L D

    2016-01-01

    We extend the dark sector interacting models assuming the dark energy as the sum of independent contributions $\\rho_{\\Lambda} =\\sum_i\\rho_{\\Lambda i}$, associated with (and interacting with) each of the $i$ material species. We derive the linear scalar perturbations for two interacting dark energy scenarios, modeling its cosmic evolution and identifying their different imprints in the CMB and matter power spectrum. Our treatment was carried out for two phenomenological motivated expressions of the dark energy density, $\\rho_\\Lambda(H^2)$ and $\\rho_\\Lambda(R)$. The $\\rho_\\Lambda(H^2)$ description turned out to be a full interacting model, i.e., the dark energy interacts with everyone material species in the universe, whereas the $\\rho_\\Lambda(R)$ description only leads to interactions between dark energy and the non-relativistic matter components; which produces different imprints of the two models on the matter power spectrum. A comparison with the Planck 2015 data was made in order to constrain the free para...

  8. JACEE results on very high energy interactions

    Wilczynski, H. [The H. Niewodniczanski Inst. of Nuclear Physics, Cracow (Poland); JACEE Collaboration

    1996-12-31

    Direct observations of cosmic ray interactions in emulsion chambers of the JACEE experiment at energies above 1 TeV/nucleon are presented. An analysis of two decay of short lived particles produced in cosmic ray interactions is described. The known decay modes of bottom and charged particles do not account satisfactorily for the observations. This could possibly indicate a new decay channel of a heavy particle. The JACEE results support the hypothesis of existence of a long-flying component in cosmic ray showers. An interaction event was observed which may be the first direct observation of (mini)anticentauro interaction. (author) 13 refs, 12 figs, 1 tab

  9. Modeling Electronic-Nuclear Interactions for Excitation Energy Transfer Processes in Light-Harvesting Complexes.

    Lee, Mi Kyung; Coker, David F

    2016-08-18

    An accurate approach for computing intermolecular and intrachromophore contributions to spectral densities to describe the electronic-nuclear interactions relevant for modeling excitation energy transfer processes in light harvesting systems is presented. The approach is based on molecular dynamics (MD) calculations of classical correlation functions of long-range contributions to excitation energy fluctuations and a separate harmonic analysis and single-point gradient quantum calculations for electron-intrachromophore vibrational couplings. A simple model is also presented that enables detailed analysis of the shortcomings of standard MD-based excitation energy fluctuation correlation function approaches. The method introduced here avoids these problems, and its reliability is demonstrated in accurate predictions for bacteriochlorophyll molecules in the Fenna-Matthews-Olson pigment-protein complex, where excellent agreement with experimental spectral densities is found. This efficient approach can provide instantaneous spectral densities for treating the influence of fluctuations in environmental dissipation on fast electronic relaxation.

  10. Interactive Joint Transfer of Energy and Information

    Popovski, Petar; Fouladgar, A. M.; Simeone, Osvaldo

    2013-01-01

    In some communication networks, such as passive RFID systems, the energy used to transfer information between a sender and a recipient can be reused for successive communication tasks. In fact, from known results in physics, any system that exchanges information via the transfer of given physical...... key design insights. Index Terms— Two-way channel, interactive communication, energy transfer, energy harvesting....... resources, such as radio waves, particles and qubits, can conceivably reuse, at least part, of the received resources. This paper aims at illustrating some of the new challenges that arise in the design of communication networks in which the signals exchanged by the nodes carry both information and energy...

  11. Investigations of the Rg-BrCl (Rg = He, Ne, Ar, Kr, Xe) binary van der Waals complexes: ab initio intermolecular potential energy surfaces, vibrational states and predicted pure rotational transition frequencies

    Li, Song; Zheng, Rui; Chen, Shan-Jun; Chen, Yan; Chen, Peng

    2017-03-01

    The intermolecular potential energy surfaces (PESs) of the ground electronic state for the Rg-BrCl (Rg = He, Ne, Ar, Kr, Xe) van der Waals complexes have been constructed by using the coupled-cluster method in combination with the augmented quadruple-zeta correlation-consistent basis sets supplemented with an additional set of bond functions. The features of the anisotropic PESs for these complexes are remarkably similar, which are characterized by three minima and two saddle points between them. The global minimum corresponds to a collinear Rg-Br-Cl configuration. Two local minima, correlate with an anti-linear Rg-Cl-Br geometry and a nearly T-shaped structure, can also be located on each PES. The quantum bound state calculations enable us to investigate intermolecular vibrational states and rotational energy levels of the complexes. The transition frequencies are predicted and are fitted to obtain their corresponding spectroscopic constants. In general, the periodic trends are observed for this complex family. Comparisons with available experimental data for the collinear isomer of Ar-BrCl demonstrate reliability of our theoretical predictions, and our results for the other two isomers of Ar-BrCl as well as for other members of the complex family are also anticipated to be trustable. Except for the collinear isomer of Ar-BrCl, the data presented in this paper would be beneficial to improve our knowledge for these experimentally unknown species.

  12. Investigations of the Rg-BrCl (Rg=He, Ne, Ar, Kr, Xe) binary van der Waals complexes: ab initio intermolecular potential energy surfaces, vibrational states and predicted pure rotational transition frequencies.

    Li, Song; Zheng, Rui; Chen, Shan-Jun; Chen, Yan; Chen, Peng

    2017-03-05

    The intermolecular potential energy surfaces (PESs) of the ground electronic state for the Rg-BrCl (Rg=He, Ne, Ar, Kr, Xe) van der Waals complexes have been constructed by using the coupled-cluster method in combination with the augmented quadruple-zeta correlation-consistent basis sets supplemented with an additional set of bond functions. The features of the anisotropic PESs for these complexes are remarkably similar, which are characterized by three minima and two saddle points between them. The global minimum corresponds to a collinear Rg-Br-Cl configuration. Two local minima, correlate with an anti-linear Rg-Cl-Br geometry and a nearly T-shaped structure, can also be located on each PES. The quantum bound state calculations enable us to investigate intermolecular vibrational states and rotational energy levels of the complexes. The transition frequencies are predicted and are fitted to obtain their corresponding spectroscopic constants. In general, the periodic trends are observed for this complex family. Comparisons with available experimental data for the collinear isomer of Ar-BrCl demonstrate reliability of our theoretical predictions, and our results for the other two isomers of Ar-BrCl as well as for other members of the complex family are also anticipated to be trustable. Except for the collinear isomer of Ar-BrCl, the data presented in this paper would be beneficial to improve our knowledge for these experimentally unknown species.

  13. Dark Energy and Its Interactions with Neutrinos

    Zhang, X

    2005-01-01

    In this talk I will firstly review on the current constraints on the equation of state of the dark energy from observational data, then present a new scenario of dark energy dubbed {\\it Quintom}. The recent fits to the type Ia supernova data and the cosmic microwave background and so on in the literature find that the behavior of dark energy is to great extent in consistency with a cosmological constant, however the dynamical dark energy scenarios are generally not ruled out, and one class of models with an equation of state transiting from below -1 to above -1 as the redshift increases is mildly favored. The second part of the talk is on interacting dark energy. I will review briefly on the models of neutrino dark energy.

  14. Gravity and Cosmology with Interacting Dark Energy

    Silbergleit, A S

    2016-01-01

    Dark energy (DE) is not necessarily uniform when other sources of gravity are present: interaction with matter leads to its variation in space and time. We study cosmological implications of this fact by analyzing cosmological models in which DE density interacts with matter and thus changes with time. We model the DE--matter interaction by specifying the rate of change of the DE density as an arbitrary function of it and the density of matter, in a single--phase case. In the case of several matter components interacting with dark energy we assume the rate of every interacting phase density to be an arbitrary function of this density and the DE density. We describe some properties of cosmological solutions valid for a general law of DE--matter interaction, and discuss physical admissibility of the interaction laws. We study numerous families of exact solutions, both singular, non-singular, and mixed. Some of them exhibit interesting properties, such as, for instance, absence of the horizon problem due to the ...

  15. Binding energies of hypernuclei and hypernuclear interactions

    Bodmer, A.R. [Argonne National Lab., IL (United States)]|[Univ. of Illinois, Chicago, IL (United States). Dept. of Physics; Murali, S.; Usmani, Q.N. [Jamia Millia Islamia, New Delhi (India). Dept. of Physics

    1996-05-01

    In part 1 the effect of nuclear core dynamics on the binding energies of {Lambda} hypernuclei is discussed in the framework of variational correlated wave functions. In particular, the authors discuss a new rearrangement energy contribution and its effect on the core polarization. In part 2 they consider the interpretation of the {Lambda} single-particle energy in terms of basic {Lambda}-nuclear interactions using a local density approximation based on a Fermi hypernetted chain calculation of the A binding to nuclear matter. To account for the data strongly repulsive 3-body {Lambda}NN forces are required. Also in this framework they discuss core polarization for medium and heavier hypernuclei.

  16. Energy security and climate policy. Assessing interactions

    NONE

    2007-03-28

    World energy demand is surging. Oil, coal and natural gas still meet most global energy needs, creating serious implications for the environment. One result is that CO2 emissions, the principal cause of global warming, are rising. This new study underlines the close link between efforts to ensure energy security and those to mitigate climate change. Decisions on one side affect the other. To optimise the efficiency of their energy policy, OECD countries must consider energy security and climate change mitigation priorities jointly. The book presents a framework to assess interactions between energy security and climate change policies, combining qualitative and quantitative analyses. The quantitative analysis is based on the development of energy security indicators, tracking the evolution of policy concerns linked to energy resource concentration. The 'indicators' are applied to a reference scenario and CO2 policy cases for five case-study countries: The Czech Republic, France, Italy, the Netherlands, and the United Kingdom. Simultaneously resolving energy security and environmental concerns is a key challenge for policy makers today. This study helps chart the course.

  17. Interacting vacuum energy in the dark sector

    Chimento, L. P. [Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires and IFIBA, CONICET, Cuidad Universitaria, Buenos Aires 1428 (Argentina); Carneiro, S. [Instituto de Física, Uníversídade Federal da Bahia, 40210-340, Salvador, BA (Brazil)

    2015-03-26

    We analyse three cosmological scenarios with interaction in the dark sector, which are particular cases of a general expression for the energy flux from vacuum to matter. In the first case the interaction leads to a transition from an unstable de Sitter phase to a radiation dominated universe, avoiding in this way the initial singularity. In the second case the interaction gives rise to a slow-roll power-law inflation. Finally, the third scenario is a concordance model for the late-time universe, with the vacuum term decaying into cold dark matter. We identify the physics behind these forms of interaction and show that they can be described as particular types of the modified Chaplygin gas.

  18. Interactions between dark energy and dark matter

    Baldi, Marco

    2009-03-20

    We have investigated interacting dark energy cosmologies both concerning their impact on the background evolution of the Universe and their effects on cosmological structure growth. For the former aspect, we have developed a cosmological model featuring a matter species consisting of particles with a mass that increases with time. In such model the appearance of a Growing Matter component, which is negligible in early cosmology, dramatically slows down the evolution of the dark energy scalar field at a redshift around six, and triggers the onset of the accelerated expansion of the Universe, therefore addressing the Coincidence Problem. We propose to identify this Growing Matter component with cosmic neutrinos, in which case the present dark energy density can be related to the measured average mass of neutrinos. For the latter aspect, we have implemented the new physical features of interacting dark energy models into the cosmological N-body code GADGET-2, and we present the results of a series of high-resolution simulations for a simple realization of dark energy interaction. As a consequence of the new physics, cold dark matter and baryon distributions evolve differently both in the linear and in the non-linear regime of structure formation. Already on large scales, a linear bias develops between these two components, which is further enhanced by the non-linear evolution. We also find, in contrast with previous work, that the density profiles of cold dark matter halos are less concentrated in coupled dark energy cosmologies compared with {lambda}{sub CDM}. Also, the baryon fraction in halos in the coupled models is significantly reduced below the universal baryon fraction. These features alleviate tensions between observations and the {lambda}{sub CDM} model on small scales. Our methodology is ideally suited to explore the predictions of coupled dark energy models in the fully non-linear regime, which can provide powerful constraints for the viable parameter

  19. Holographic dark energy interacting with dark matter

    Forte, Mónica I

    2012-01-01

    We investigate a spatially flat Friedmann-Robertson-Walker (FRW) cosmological model with cold dark matter coupled to a dark energy which is given by the modified holographic Ricci cutoff. The interaction used is linear in both dark energy densities, the total energy density and its derivative. Using the statistical method of $\\chi^2$-function for the Hubble data, we obtain $H_0=73.6km/sMpc$, $\\omega_s=\\gamma_s -1=-0.842$ for the asymptotic equation of state and $ z_{acc}= 0.89 $. The estimated values of $\\Omega_{c0}$ which fulfill the current observational bounds corresponds to a dark energy density varying in the range $0.25R < \\ro_x < 0.27R$.

  20. Interfacial charge rearrangement and intermolecular interactions: Density-functional theory study of free-base porphine adsorbed on Ag(111) and Cu(111)

    Müller, Moritz; Maurer, Reinhard J; Reuter, Karsten

    2015-01-01

    We employ dispersion-corrected density-functional theory to study the adsorption of tetrapyrrole 2H-porphine (2H-P) at Cu(111) and Ag(111). Various contributions to adsorbate-substrate and adsorbate-adsorbate interactions are systematically extracted to analyze the self-assembly behavior of this basic building block to porphyrin-based metal-organic nanostructures. This analysis reveals a surprising importance of substrate-mediated van der Waals interactions between 2H-P molecules, in contrast to negligible direct dispersive interactions. The resulting net repulsive interactions rationalize the experimentally observed tendency for single molecule adsorption.

  1. Shaping interactions between polar molecules with far-off-resonant light

    Lemeshko, Mikhail

    2011-01-01

    We show that dressing polar molecules with a far-off-resonant optical field leads to new types of intermolecular potentials, which undergo a crossover from the inverse-power to oscillating behavior depending on the intermolecular distance, and whose parameters can be tuned by varying the laser intensity and wavelength. We present analytic expressions for the potential energy surfaces, thereby providing direct access to the parameters of an optical field required to design intermolecular interactions experimentally.

  2. Low Energy Pion-Hyperon Interaction

    Hama, Y

    2001-01-01

    We study the low energy pion-hyperon interaction considering effective non-linear chiral invariant Lagrangians including pions, rho mesons, hyperons and corresponding resonances. Then we calculate the S- and P-wave phase-shifts, total cross sections, angular distributions and polarizations for the momentum in the center-of-mass frame up to k=400 MeV. With these results we discuss the CP violation in the csi-> pi-lambda and omega-> pi-csi weak decays.

  3. Redshift drift exploration for interacting dark energy

    Geng, Jia-Jia; Zhang, Jing-Fei; Zhang, Xin

    2015-01-01

    By detecting redshift drift in the spectra of Lyman-$\\alpha$ forest of distant quasars, Sandage-Loeb (SL) test directly measures the expansion of the universe, covering the "redshift desert" of $2 \\lesssim z \\lesssim5$. Thus this method is definitely an important supplement to the other geometric measurements and will play a crucial role in cosmological constraints. In this paper, we quantify the ability of SL test signal by a CODEX-like spectrograph for constraining interacting dark energy. Four typical interacting dark energy models are considered: (\\romannumeral1) $Q=\\gamma H\\rho_c$, (\\romannumeral2) $Q=\\gamma H\\rho_{de}$, (\\romannumeral3) $Q=\\gamma H_0\\rho_c$, and (\\romannumeral4) $Q=\\gamma H_0\\rho_{de}$. The results show that for all the considered interacting dark energy models, relative to the current joint SN+BAO+CMB+$H_0$ observations, the constraints on $\\Omega_m$ and $H_0$ would be improved by about 60\\% and 30--40\\%, while the constraints on $w$ and $\\gamma$ would be slightly improved, with a 30-y...

  4. A new method for quick predicting the strength of intermolecular hydrogen bonds

    SUN ChangLiang; ZHANG Yan; JIANG XiaoNan; WANG ChangSheng; YANG ZhongZhi

    2009-01-01

    A new method is proposed to quick predict the strength of intermolecular hydrogen bonds. The method is employed to produce the hydrogen-bonding potential energy curves of twenty-nine hydro-gen-bonded dimers. The calculation results show that the hydrogen-bonding potential energy curves obtained from this method are in good agreement with those obtained from MP2/6-31+G** calculations by including the BSSE correction, which demonstrate that the method proposed in this work can be used to calculate the hydrogen-bonding interactions in peptides.

  5. A new method for quick predicting the strength of intermolecular hydrogen bonds

    2009-01-01

    A new method is proposed to quick predict the strength of intermolecular hydrogen bonds.The method is employed to produce the hydrogen-bonding potential energy curves of twenty-nine hydro-gen-bonded dimers.The calculation results show that the hydrogen-bonding potential energy curves obtained from this method are in good agreement with those obtained from MP2/6-31+G calculations by including the BSSE correction,which demonstrate that the method proposed in this work can be used to calculate the hydrogen-bonding interactions in peptides.

  6. Insight into the intermolecular interactions in [Bmim]BF4/[Amim]Cl-ethanol-water mixtures by near-infrared spectroscopy.

    Wu, Bo; Zhang, Yumei; Wang, Huaping

    2009-09-10

    In this contribution, we examined the effect of ethanol on the structural organization of aqueous solution of ionic liquids (ILs) using the near-infrared (NIR) technique and two-dimensional (2D) correlation spectra. The ILs used here are 1-butyl-3-methylimidazolium tetrafluoroborate ([Bmim]BF(4)) and 1-allyl-3-methylimidazolium chloride ([Amim]Cl). It was easily found, from the distinct change tendency of NIR spectra for their aqueous solution, that the added ethanol exerted a different effect on the solution structure of [Bmim]BF(4) and [Amim]Cl. For [Amim]Cl/H(2)O, it was deduced that ethanol molecules prefer to compete with water by interacting with imidazolium C(2)-H rather than C(4,5)-H groups, accompanied by the formation of C(2)-H...O interactions with ethanol molecules, while ethanol molecules do not interact specifically with any imidazolium C-H groups for [Bmim]BF(4). Furthermore, it was shown that the nonpolar tail of [Amim]Cl is more sensitive to the decrease of polarity or dielectric constant of solvents than its polar head, whereas the converse is true for [Bmim]BF(4). However, for both ILs, ethanol molecules were capable of changing the interaction between cations and water, anions and water by introduction of C-H...O interactions with cations, as well as the strong hydrogen-bond interactions between the anions and the hydroxyls of the ethanol. This information is suggestive for recycling the hydrophilic ILs by distillation from their aqueous diluted solutions, as well as for purifying hygroscopic ILs.

  7. Redshift drift exploration for interacting dark energy

    Geng, Jia-Jia; Li, Yun-He; Zhang, Jing-Fei [Northeastern University, Department of Physics, College of Sciences, Shenyang (China); Zhang, Xin [Northeastern University, Department of Physics, College of Sciences, Shenyang (China); Peking University, Center for High Energy Physics, Beijing (China)

    2015-08-15

    By detecting redshift drift in the spectra of the Lyman-α forest of distant quasars, the Sandage-Loeb (SL) test directly measures the expansion of the universe, covering the ''redshift desert'' of 2 interacting dark energy. Four typical interacting dark energy models are considered: (i) Q = γHρ{sub c}, (ii) Q = γHρ{sub de}, (iii) Q = γH{sub 0}ρ{sub c}, and (iv) Q = γH{sub 0}ρ{sub de}. The results show that for all the considered interacting dark energy models, relative to the current joint SN + BAO + CMB + H{sub 0} observations, the constraints on Ω{sub m} and H{sub 0} would be improved by about 60 and 30-40 %, while the constraints on w and γ would be slightly improved, with a 30-year observation of the SL test. We also explore the impact of the SL test on future joint geometric observations. In this analysis, we take the model with Q = γHρ{sub c} as an example, and we simulate future SN and BAO data based on the space-based project WFIRST. We find that with the future geometric constraints, the redshift drift observations would help break the geometric degeneracies in a meaningful way, thus the measurement precisions of Ω{sub m}, H{sub 0}, w, and γ could be substantially improved using future probes. (orig.)

  8. Weak interactions at high energies. [Lectures, review

    Ellis, J.

    1978-08-01

    Review lectures are presented on the phenomenological implications of the modern spontaneously broken gauge theories of the weak and electromagnetic interactions, and some observations are made about which high energy experiments probe what aspects of gauge theories. Basic quantum chromodynamics phenomenology is covered including momentum dependent effective quark distributions, the transverse momentum cutoff, search for gluons as sources of hadron jets, the status and prospects for the spectroscopy of fundamental fermions and how fermions may be used to probe aspects of the weak and electromagnetic gauge theory, studies of intermediate vector bosons, and miscellaneous possibilities suggested by gauge theories from the Higgs bosons to speculations about proton decay. 187 references. (JFP)

  9. Strongly Interacting Matter at High Energy Density

    McLerran,L.

    2008-09-07

    This lecture concerns the properties of strongly interacting matter (which is described by Quantum Chromodynamics) at very high energy density. I review the properties of matter at high temperature, discussing the deconfinement phase transition. At high baryon density and low temperature, large N{sub c} arguments are developed which suggest that high baryonic density matter is a third form of matter, Quarkyonic Matter, that is distinct from confined hadronic matter and deconfined matter. I finally discuss the Color Glass Condensate which controls the high energy limit of QCD, and forms the low x part of a hadron wavefunction. The Glasma is introduced as matter formed by the Color Glass Condensate which eventually thermalizes into a Quark Gluon Plasma.

  10. DNA annealing by Redβ is insufficient for homologous recombination and the additional requirements involve intra- and inter-molecular interactions

    Subramaniam, Sivaraman; Erler, Axel; Fu, Jun; Kranz, Andrea; Tang, Jing; Gopalswamy, Mohanraj; Ramakrishnan, Saminathan; Keller, Adrian; Grundmeier, Guido; Müller, Daniel; Sattler, Michael; Stewart, A. Francis

    2016-01-01

    Single strand annealing proteins (SSAPs) like Redβ initiate homologous recombination by annealing complementary DNA strands. We show that C-terminally truncated Redβ, whilst still able to promote annealing and nucleoprotein filament formation, is unable to mediate homologous recombination. Mutations of the C-terminal domain were evaluated using both single- and double stranded (ss and ds) substrates in recombination assays. Mutations of critical amino acids affected either dsDNA recombination or both ssDNA and dsDNA recombination indicating two separable functions, one of which is critical for dsDNA recombination and the second for recombination per se. As evaluated by co-immunoprecipitation experiments, the dsDNA recombination function relates to the Redα-Redβ protein-protein interaction, which requires not only contacts in the C-terminal domain but also a region near the N-terminus. Because the nucleoprotein filament formed with C-terminally truncated Redβ has altered properties, the second C-terminal function could be due to an interaction required for functional filaments. Alternatively the second C-terminal function could indicate a requirement for a Redβ-host factor interaction. These data further advance the model for Red recombination and the proposition that Redβ and RAD52 SSAPs share ancestral and mechanistic roots. PMID:27708411

  11. Alternating 2,6-/3,5-substituted pyridine-acetylene macrocycles: π-stacking self-assemblies enhanced by intermolecular dipole-dipole interaction.

    Abe, Hajime; Ohtani, Kohei; Suzuki, Daiki; Chida, Yusuke; Shimada, Yuta; Matsumoto, Shinya; Inouye, Masahiko

    2014-02-07

    Macrocyclic compounds consisting of three 2,6-pyridylene and three 3,5-pyridylene units linked by acetylene bonds were synthesized by a Sonogashira reaction. The X-ray structures showed π-stacked pairs of two macrocycles, in which a 2,6-pyridylene unit of the one molecule overlaps a 3,5-pyridylene of the other molecule because of dipole-dipole interaction. Atomic force microscope (AFM) measurements revealed fibril structures indicating the stacking of the rigid planar macrocycles. Hydrogen-bonding ability of the macrocyclic inside was demonstrated by the addition of octyl β-D-glucopyranoside.

  12. Energy transfer dynamics and kinetics of elementary processes (promoted) by gas-phase CO2 -N2 collisions: Selectivity control by the anisotropy of the interaction.

    Lombardi, Andrea; Pirani, Fernando; Laganà, Antonio; Bartolomei, Massimiliano

    2016-06-15

    In this work, we exploit a new formulation of the potential energy and of the related computational procedures, which embodies the coupling between the intra and intermolecular components, to characterize possible propensities of the collision dynamics in energy transfer processes of interest for simulation and control of phenomena occurring in a variety of equilibrium and nonequilibrium environments. The investigation reported in the paper focuses on the prototype CO2 -N2 system, whose intramolecular component of the interaction is modeled in terms of a many body expansion while the intermolecular component is modeled in terms of a recently developed bonds-as-interacting-molecular-centers' approach. The main advantage of this formulation of the potential energy surface is that of being (a) truly full dimensional (i.e., all the variations of the coordinates associated with the molecular vibrations and rotations on the geometrical and electronic structure of the monomers, are explicitly taken into account without freezing any bonds or angles), (b) more flexible than other usual formulations of the interaction and (c) well suited for fitting procedures better adhering to accurate ab initio data and sensitive to experimental arrangement dependent information. Specific attention has been given to the fact that a variation of vibrational and rotational energy has a higher (both qualitative and quantitative) impact on the energy transfer when a more accurate formulation of the intermolecular interaction (with respect to that obtained when using rigid monomers) is adopted. This makes the potential energy surface better suited for the kinetic modeling of gaseous mixtures in plasma, combustion and atmospheric chemistry computational applications. © 2016 Wiley Periodicals, Inc.

  13. [Effect of stress actions on some hematologic and biochemical parameters of rat blood and on energetic intermolecular interactions in lipid extract under effect of light radiation].

    Zabelinskiĭ, S A; Chebotareva, M A; Tavrovskaia, T V; Skverchinskaia, E A; Shukoliukova, E P; Maslov, M N; Krivchenko, A I

    2012-01-01

    electron transitions in the iron cation. By the change and disappearance of the Soret band, it is possible to judge about the processes occurring in the lipid extract. The disappearance of the Soret band in the lipid extract indicates formation in it of steady radicals as a result of the ferriheme disintegration due to accumulation of energy in porphyrin, which does not seem to occur in the blood cell membranes. The iron atom in the ferriheme molecule is known to accept electron and yields a part of energy probably to porphyrin. Then ferriheme yields electron and becomes ferriheme with excess of energy in porphyrin. Hence, at admission of the next electron to the iron atom the porphyrin molecule is to get rid of the energy obtained earlier to prevent its disintegration. The heme is possible to be an accumulator and distributor of energy in tissue.

  14. Cocrystals of kaempferol, quercetin and myricetin with 4,4‧-bipyridine: Crystal structures, analyses of intermolecular interactions and antibacterial properties

    Zhang, Yu-Nan; Yin, He-Mei; Zhang, Yu; Zhang, Da-Jun; Su, Xin; Kuang, Hai-Xue

    2017-02-01

    With an aim to explore the interactions of Osbnd H⋯N between hydroxyl moiety of the flavonoids and the pyridyl ring of N-containing aromatic amines, three flavonols with varying B-ring-hydroxyl groups (kaempferol, quercetin, and myricetin) were selected to combine with 4,4‧-bipyridine. As a result, three new cocrystals of flavonols were obtained with a solution evaporation approach. These three cocrystals were characterized by single crystal X-ray diffraction, XPRD, IR and NMR methods. The resulting cocrystals were kaempferol: 4,4‧-bipyridine (2:1) (KAE·BPY·2H2O), quercetin: 4,4‧-bipyridine (1:1.5) (QUE·BPY), and myricetin: 4,4‧-bipyridine (1:2) (MYR·BPY·H2O). Structural analyses show that an array of hydrogen bonds and π-π stacking interactions interconnect the molecules to form a two-dimensional (2D) supramolecular layer in KAE·BPY·2H2O, QUE·BPY, and MYR·BPY·H2O. In the three cocrystals, they present as three different synthons-ⅠR88(58), Ⅳ R44(42) and, Ⅶ R66(29) with 4,4‧-bipyridine, respectively-which may yield a strategy for constructing the supramolecule. Cocrystals of flavonols combined with N-containing aromatic amines, 7-OH, B-ring-hydroxyl number and/or the location of the flavonols to play a significant part in extending the dimensionality of the cocrystals. The resulting motif formation and crystal packing in these flavonols cocrystals has combined with N-containing aromatic amines. Additionally, the antibacterial properties of the three cocrystals against Staphylococcus aureus (S. aureus) and Escherichia coli (E. coli) have been investigated.

  15. Role of long-range intermolecular forces in the formation of inorganic nanoparticle clusters.

    Gibbs, G V; Crawford, T D; Wallace, A F; Cox, D F; Parrish, R M; Hohenstein, E G; Sherrill, C D

    2011-11-17

    An understanding of the role played by intermolecular forces in terms of the electron density distribution is fundamental to the understanding of the self-assembly of molecules in the formation of a molecular crystal. Using ab initio methods capable of describing both short-range intramolecular interactions and long-range London dispersion interactions arising from electron correlation, analyses of inorganic dimers of As(4)S(4) and As(4)O(6) molecules cut from the structures of realgar and arsenolite, respectively, reveal that the molecules adopt a configuration that closely matches that observed for the crystal. Decomposition of the interaction energies using symmetry-adapted perturbation theory reveals that both model dimers feature significant stabilization from electrostatic forces as anticipated by a Lewis acid/Lewis base picture of the interaction. London dispersion forces also contribute significantly to the interaction, although they play a greater role in the realgar structure near equilibrium than in arsenolite.

  16. a Microwave Study of 3,5 DIFLUOROPYRIDINE\\cdotsCO2: the Effect of Meta-Fluorination on Intermolecular Interactions of Pyridine

    Dewberry, Chris; Cornelius, Ryan D.; Mackenzie, Becca; Smith, CJ; Dvorak, Michael A.; Leopold, Ken

    2016-06-01

    The rotational spectrum of the weakly bound complex 3,5-difluoropyridine\\cdotsCO2 has been observed using pulsed-nozzle Fourier transform microwave spectroscopy. Spectroscopic constants are reported for the parent and the 13CO2 isotopologues. The data indicate a structure in which the nitrogen approaches the carbon of the CO2 with the C2 axis of the difluoropyridine perpendicular to the CO2. The N\\cdotsC van der Waals bond distance is 2.827(17) Å, and the oxygen\\cdotsortho-hydrogen distance is 3.045(3) Å. The amplitude of the zero point bending vibrational motion of the difluoropyridine moiety away from the C2 axis of the complex is estimated from 14N nuclear hyperfine structure to be 8.8°. The N\\cdotsC van der Waals bond length is 0.029 Å longer than that previously determined for pyridine-CO2, but is still considerably shorter than the 2.997(1) Å distance in HCN\\cdotsCO2. Density functional theory calculations place the binding energy of the complex at 3.2 kcal/mol.

  17. Student Understanding of Intermolecular Forces: A Multimodal Study

    Cooper, Melanie M.; Williams, Leah C.; Underwood, Sonia M.

    2015-01-01

    The ability to use representations of molecular structure to predict the macroscopic properties of a substance is central to the development of a robust understanding of chemistry. Intermolecular forces (IMFs) play an important role in this process because they provide a mechanism for how and why molecules interact. In this study, we investigate…

  18. Spatial assignment of symmetry adapted perturbation theory interaction energy components: The atomic SAPT partition.

    Parrish, Robert M; Sherrill, C David

    2014-07-28

    We develop a physically-motivated assignment of symmetry adapted perturbation theory for intermolecular interactions (SAPT) into atom-pairwise contributions (the A-SAPT partition). The basic precept of A-SAPT is that the many-body interaction energy components are computed normally under the formalism of SAPT, following which a spatially-localized two-body quasiparticle interaction is extracted from the many-body interaction terms. For electrostatics and induction source terms, the relevant quasiparticles are atoms, which are obtained in this work through the iterative stockholder analysis (ISA) procedure. For the exchange, induction response, and dispersion terms, the relevant quasiparticles are local occupied orbitals, which are obtained in this work through the Pipek-Mezey procedure. The local orbital atomic charges obtained from ISA additionally allow the terms involving local orbitals to be assigned in an atom-pairwise manner. Further summation over the atoms of one or the other monomer allows for a chemically intuitive visualization of the contribution of each atom and interaction component to the overall noncovalent interaction strength. Herein, we present the intuitive development and mathematical form for A-SAPT applied in the SAPT0 approximation (the A-SAPT0 partition). We also provide an efficient series of algorithms for the computation of the A-SAPT0 partition with essentially the same computational cost as the corresponding SAPT0 decomposition. We probe the sensitivity of the A-SAPT0 partition to the ISA grid and convergence parameter, orbital localization metric, and induction coupling treatment, and recommend a set of practical choices which closes the definition of the A-SAPT0 partition. We demonstrate the utility and computational tractability of the A-SAPT0 partition in the context of side-on cation-π interactions and the intercalation of DNA by proflavine. A-SAPT0 clearly shows the key processes in these complicated noncovalent interactions, in

  19. Intramolecular and intermolecular fluorescence resonance energy transfer in fluorescent protein-tagged Na-K-Cl cotransporter (NKCC1): sensitivity to regulatory conformational change and cell volume.

    Pedersen, Meike; Carmosino, Monica; Forbush, Biff

    2008-02-01

    To examine the structure and function of the Na-K-Cl cotransporter, NKCC1, we tagged the transporter with cyan (CFP) and yellow (YFP) fluorescent proteins and measured fluorescence resonance energy transfer (FRET) in stably expressing human embryonic kidney cell lines. Fluorescent protein tags were added at the N-terminal residue between the regulatory domain and the membrane domain and within a poorly conserved region of the C terminus. Both singly and doubly tagged NKCC1s were appropriately trafficked to the cell membrane and were fully functional; regulation was normal except when YFP was inserted near the regulatory domain, in which case activation occurred only upon incubation with calyculin A. Quenching of YFP fluorescence by Cl(-) provided a ratiometric indicator of intracellular [Cl(-)]. All of the CFP/YFP NKCC pairs exhibited some level of FRET, demonstrating the presence of dimers or higher multimers in functioning NKCC1. With YFP near the regulatory domain and CFP in the C terminus, we recorded a 6% FRET change signaling the regulatory phosphorylation event. On the other hand, when the probe was placed at the extreme N terminus, such changes were not seen, presumably due to the length and predicted flexibility of the N terminus. Substantial FRET changes were observed contemporaneous with cell volume changes, possibly reflective of an increase in molecular crowding upon cell shrinkage.

  20. The Growth of Structure in Interacting Dark Energy Models

    Caldera-Cabral, Gabriela; Schaefer, Bjoern Malte

    2009-01-01

    If dark energy interacts with dark matter, there is a change in the background evolution of the universe, since the dark matter density no longer evolves as a^{-3}. In addition, the non-gravitational interaction affects the growth of structure. In principle, these changes allow us to detect and constrain an interaction in the dark sector. Here we investigate the growth factor and the weak lensing signal for a class of interacting dark energy models. In these models, the interaction is determined by a linear combination of the dark sector densities, with constant energy transfer rates. Assuming a normalization to today's values of dark matter density and overdensity, the signal of the interaction is an enhancement (suppression) of both the growth factor and the lensing power, when the energy transfer in the background is from dark matter to dark energy (dark energy to dark matter).

  1. Nonlinear Interactions for Broadband Energy Harvesting

    2015-04-22

    is one of the most promising strategies for meeting the power requirements while simultaneously reducing the weight load. However, energy harvesting ...summarize, the current state of the art in mechanical energy harvesting is ineffective for many environments. The proposed research explores new...concepts with the potential to offer fundamentally new insights for energy harvesting . I expect this project to provide enabling technological

  2. Buildings Interaction with Urban Energy Systems

    Heller, Alfred; Wyckmans, Annemie; Zucker, Gerhard

    2015-01-01

    The goal towards a fossil free energy system is expressed in amongst others European and national targets, and puts pressure on the application of renewable energy sources combined with energy efficiency. Many cities are even more ambitious than their national targets and want to be among the first...... on the impacts that buildings play in the overall energy system. Here buildings are not only consumers but rather prosumers that are able to produce renewable energy themselves. Buildings moreover offer potential storage capacities that can be utilized in demand shifting, which is necessary to enable increased...... to demonstrate that they can become not only smart fossil-free energy cities but sustainable in a wider sense, including water, waste, transportation and more. In the current paper, the research agenda to support such goals through smart city efforts is presented for a few European cases as examples, focusing...

  3. Conformations and intermolecular interactions pattern in solid chloroxylenol and triclosan (API of anti-infective agents and drugs). A (35)Cl NQR, (1)H-(14)N NQDR, X-ray and DFT/QTAIM study.

    Latosińska, J N; Latosińska, M; Tomczak, M A; Seliger, J; Zagar, V; Maurin, J K

    2012-02-01

    Two antibacterial and antifungal agents, chloroxylenol (4-chloro-3,5-dimethyl-phenol) and triclosan (5-chloro-2-(2',4'-dichlorophenoxy)-phenol), were studied experimentally in solid state with an X-ray, (35)Cl-nuclear quadrupole resonance (NQR) and (17)O-nuclear quadrupole double resonance (NQDR) spectroscopies and, theoretically, with the density functional theory/quantum theory of atoms in molecules (DFT/QTAIM). The crystallographic structure of triclosan, which crystallises in space group P31 with one molecule in the asymmetric unit [a = 12.64100(10), b = 12.64100(10), c = 6.71630(10) Å], was solved with an X-ray and refined to a final R-factor of 2.81% at room temperature. The NQR frequencies of (35)Cl and (17)O were detected with the help of the density functional theory (DFT) assigned to particular chlorine and oxygen sites in the molecules of both compounds. The NQR frequencies at (35)Cl sites in chloroxylenol and triclosan were found to be more differentiated than frequencies at the (17)O site. The former better describes the substituent withdrawing effects connected to π-electron delocalization within the benzene rings and the influence of temperature; whereas, those at the (17)O site provide more information on O-H bond and intermolecular interactions pattern. The conformation adopted by diphenyl ether of triclosan in solid state was found to be typical of diphenyl ethers, but the opposite to those adopted when it was bound to different inhibitors. According to an X-ray study, temperature had no effect on the conformation of the diphenyl ring of triclosan, which was the same at 90 K and at room temperature (RT). The scattering of NQR frequencies reproduced by the DFT under assumption of the X-ray data at 90 K and RT is found to be a good indicator of the quality of resolution of the crystallographic structure.

  4. Dark Mass Creation During EWPT Via Dark Energy Interaction

    Leonard S. Kisslinger; Casper, Steven

    2013-01-01

    We add Dark Matter Dark Energy terms with a quintessence field interacting with a Dark Matter field to a MSSM EW Lagrangian previously used to calculate the magnetic field created during the EWPT. From the expectation value of the quintessence field we estimate the Dark Matter mass for parameters used in previous work on Dark Matter-Dark Energy interactions.

  5. Molecular simulation of fluids with non-identical intermolecular potentials: Thermodynamic properties of 10-5 + 12-6 Mie potential binary mixtures

    Stiegler, Thomas [Technische Fakultät, Friedrich-Alexander-Universität Erlangen-Nürnberg, Martensstraße 5a, 91058 Erlangen (Germany); Sadus, Richard J., E-mail: rsadus@swin.edu.au [Centre for Molecular Simulation, Swinburne University of Technology, P.O. Box 218 Hawthorn, Victoria 3122 (Australia)

    2015-02-28

    General methods for combining interactions between particles characterised by non-identical intermolecular potentials are investigated. The combination methods are tested by performing molecular dynamics simulations to determine the pressure, energy, isochoric and isobaric heat capacities, thermal expansion coefficient, isothermal compressibility, Joule-Thomson coefficient, and speed of sound of 10-5 + 12-6 Mie potential binary mixtures. In addition to the two non-identical Mie potentials, mixtures are also studied with non-identical intermolecular parameters. The combination methods are compared with results obtained by simply averaging the Mie exponents. When either the energy or size parameters are non-identical, very significant differences emerge in the thermodynamic properties predicted by the alternative combination methods. The isobaric heat capacity is the thermodynamic property that is most affected by the relative magnitude of the intermolecular potential parameters and the method for combining non-identical potentials. Either the arithmetic or geometric combination of potentials provides a simple and effective way of performing simulations involving mixtures of components characterised by non-identical intermolecular potentials, which is independent of their functional form.

  6. Quantum mechanical calculations on weakly interacting complexes

    Heijmen, T.G.A.

    1998-01-01

    Symmetry-adapted perturbation theory (SAPT) has been applied to compute the intermolecular potential energy surfaces and the interaction-induced electrical properties of weakly interacting complexes. Asymptotic (large R) expressions have been derived for the contributions to the collision-induced pr

  7. Comparative assessment of energy-economy interactions

    Goettle, R.J. IV; Hudson, E.A.; Lukachinski, J.

    1978-12-01

    This analysis is concerned with the impact of energy-policy measures on the level, growth, and structure of the US economy. In particular, the nature and magnitude of the causal relationship between variations in the prices of various energy forms and economic performance, as measured by real gross national product (GNP), is studied. The combined Brookhaven National Laboratory/Dale W. Jorgenson Associates (BNL/DHA) energy-economy model system is used to determine the economic effects of three energy-price futures combined with an invariant set of energy policies. The price alternatives are intended to characterize the uncertainty that exists in the policy-planning environment. In addition, the results are compared to those obtained from another DOE-sponsored analysis which used the Data Resources, Incorporated (DRI) quarterly macroeconomic model to assess the effects of these same three cases. Significant numerical differences in the results from these modeling systems are observed and are attributed to structural differences between the two methodologies. The methodological issues emerging from this comparison have important policy implications which are independent of the specific numerical conclusions. Since it is uncertain which, if either, of the models is correct, the use of one for policy analysis entails the risk that policy will be predicated on inaccurate information. This risk is analyzed within an explicit framework and clear decision rules for information selection and the choice between the modeling systems are formulated.

  8. Exactly solved models of interacting dark matter and dark energy

    Chimento, Luis P

    2012-01-01

    We introduce an effective one-fluid description of the interacting dark sector in a spatially flat Friedmann-Robertson-Walker space-time and investigate the stability of the power-law solutions. We find the "source equation" for the total energy density and determine the energy density of each dark component. We study linear and nonlinear interactions which depend on the dark matter and dark energy densities, their first derivatives, the total energy density with its derivatives up to second order and the scale factor. We solve the evolution equations of the dark components for both interactions, examine exhaustively several examples and show cases where the problem of the coincidence is alleviated. We show that a generic nonlinear interaction gives rise to the "relaxed Chaplygin gas model" whose effective equation of state includes the variable modified Chaplygin gas model while some others nonlinear interactions yield de Sitter and power-law scenarios.

  9. Energy interactions in homogeneously sheared magnetohydrodynamic flows

    Collard, Diane; Praturi, Divya Sri; Girimaji, Sharath

    2016-11-01

    We investigate the behavior of homogeneously sheared magnetohydrodynamic (MHD) flows subject to perturbations in various directions. We perform rapid distortion theory (RDT) analysis and direct numerical simulations (DNS) to examine the interplay between magnetic, kinetic, and internal energies. For perturbation wavevectors oriented along the spanwise direction, RDT analysis shows that the magnetic and velocity fields are decoupled. In the case of streamwise wavevectors, the magnetic and velocity fields are tightly coupled. The coupling is "harmonic" in nature. DNS is then used to confirm the RDT findings. Computations of spanwise perturbations indeed exhibit behavior that is impervious to the magnetic field. Computed streamwise perturbations exhibit oscillatory evolution of kinetic and magnetic energies for low magnetic field strength. As the strength of magnetic field increases, the oscillatory behavior intensifies even as the energy magnitude decays, indicating strong stabilization.

  10. An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics

    Pyzer-Knapp, Edward O.; Thompson, Hugh P. G.; Day, Graeme M.

    2016-01-01

    We present a re-parameterization of a popular intermolecular force field for describing intermolecular interactions in the organic solid state. Specifically we optimize the performance of the exp-6 force field when used in conjunction with atomic multipole electrostatics. We also parameterize force fields that are optimized for use with multipoles derived from polarized molecular electron densities, to account for induction effects in molecular crystals. Parameterization is performed against a set of 186 experimentally determined, low-temperature crystal structures and 53 measured sublimation enthalpies of hydrogen-bonding organic molecules. The resulting force fields are tested on a validation set of 129 crystal structures and show improved reproduction of the structures and lattice energies of a range of organic molecular crystals compared with the original force field with atomic partial charge electrostatics. Unit-cell dimensions of the validation set are typically reproduced to within 3% with the re-parameterized force fields. Lattice energies, which were all included during parameterization, are systematically underestimated when compared with measured sublimation enthalpies, with mean absolute errors of between 7.4 and 9.0%. PMID:27484370

  11. Second Law Considerations in Fourier Heat Conduction of a Lattice Chain in Relation to Intermolecular Potentials

    Jesudason, Christopher Gunaseelan

    2016-01-01

    Two aspects of conductive heat are focused here (i) the nature of conductive heat, defined as that form of energy that is transferred as a result of a temperature difference and (ii) the nature of the intermolecular potentials that induces both thermal energy flow and the temperature profile at the steady state for a 1-D lattice chain. It is found that the standard presuppositions of people like Benofy and Quay (BQ) following Joseph Fourier do not obtain for at least a certain specified regime of intermolecular potential parameters related to harmonic (quadratic) potentials for nearest neighbor interactions. For these harmonic potentials, it appears from the simulation results that steady state solutions exist utilizing non-synthetic thermostats that couple not just the two particles at the extreme ends of the lattice chain, but to a control volume of $N$ particles located at either ends of the chain that does not accord with the unique analytical solutions that obtains for single particle thermostatting at t...

  12. Cosmological Evolution With Interaction Between Dark Energy And Dark Matter

    Bolotin, Yu L; Lemets, O A; Yerokhin, D A

    2013-01-01

    In this review we consider in detail different theoretical topics associated with interaction in the dark sector. We study linear and nonlinear interactions which depend on the dark matter and dark energy densities. We consider a number of different models (including the holographic dark energy and dark energy in a fractal universe) with interacting dark energy (DE) and dark matter (DM), have done a thorough analysis of these models. The main task of this review was not only to give an idea about the modern set of different models of dark energy, but to show how much can be diverse dynamics of the universe in these models. We find that the dynamics of a Universe that contains interaction in the dark sector can differ significantly from the Standard Cosmological Model (SCM).

  13. A New Intermolecular Phosphoryl Transfer between Serine and Histidine Residues

    SU,Yu-Qian; NIU,Ming-Yu; CAO,Shu-Xia; ZHANG,Jian-Chen; QU,Ling-Bo; LIAO,Xin-Cheng; ZHAO,Yu-Fen

    2004-01-01

    @@ Phosphoryl transfer constitutes one of the most important reactions in functionalized molecules, bioorganic chemistry and biochemistry.[1] The transformations are involved in diverse processes, such as activated state change of phosphorus, DNA/RNA synthesis, energy metabolism and signal transduction. So, phosphoryl transfer reaction which can be performed by either intramolecular or intermolecular phosphorylation and dephosphorylation mechanism has been investigated by many scientists in wide fields.

  14. INTERMOLECULAR FORCES IN ASSOCIATION OF PURINES WITH POLYBENZENOID HYDROCARBONS.

    PULLMAN, B; CLAVERIE, P; CAILLET, J

    1965-03-12

    The interactions in solution between purine or pyrimidine bases and polybenzenoid aromatic hydrocarbons probably consist in a vertical, stacking-type physical association. By molecular orbital calculations the role of the Van der Waals-London intermolecular forces in these interactions is determined. The electrostatic dipole-dipole forces are negligible, the polarization (or induction) dipole-induced dipole forces are contributory, but most important are the dispersion (or fluctuation) forces. This loose, physical type of interaction should not show any specificity with respect to the carcinogenic activity of the hydrocarbons.

  15. An Interacting Dark Energy Model with Nonminimal Derivative Coupling

    Nozari, Kourosh

    2016-01-01

    We study cosmological dynamics of an extended gravitational theory that gravity is coupled non-minimally with derivatives of a dark energy component and there is also a phenomenological interaction between the dark energy and dark matter. Depending on the direction of energy flow between the dark sectors, the phenomenological interaction gets two different signs. We show that this feature affects the existence of attractor solution, the rate of growth of perturbations and stability of the solutions. By considering an exponential potential as a self-interaction potential of the scalar field, we obtain accelerated scaling solutions that are attractors and have the potential to alleviate the coincidence problem. While in the absence of the nonminimal derivative coupling there is no attractor solution for phantom field when energy transfers from dark matter to dark energy, we show an attractor solution exists if one considers an explicit nonminimal derivative coupling for phantom field in this case of energy tran...

  16. Na + concentration dependence of intermolecular distance in 3,4,9,10-perylenetetracarboxylic dianhydride dimer

    Fujii, Kazuhito

    2010-01-01

    We have discussed the Na + concentration dependence of the intermolecular distance of 3,4,9,10-perylenetetracarboxylic dianhydride (PTCDA) dimers in aqueous solution of NaOH. We have particularly focused on the S10-S00 transition of the PTCDA dimers which is sensitive to the intermolecular distance and we have found that the S10 state is split for the higher lying sublevel and the lower lying sublevel with the increase of the Na + concentrations. From the energy shift of the lower lying sublevel, we have estimated the intermolecular distance of the PTCDA dimer, that changes from 7.5 to 4.9 Å by the Na + concentration.

  17. A look to nonlinear interacting Ghost dark energy cosmology

    Khurshudyan, Martiros

    2016-07-01

    In this paper, we organize a look to nonlinear interacting Ghost dark energy cosmology involving a discussion on the thermodynamics of the Ghost dark energy, when the universe is bounded via the Hubble horizon. One of the ways to study a dark energy model, is to reconstruct thermodynamics of it. Ghost dark energy is one of the models of the dark energy which has an explicitly given energy density as a function of the Hubble parameter. There is an active discussion towards various cosmological scenarios, where the Ghost dark energy interacts with the pressureless cold dark matter (CDM). Recently, various models of the varying Ghost dark energy has been suggested, too. To have a comprehensive understanding of suggested models, we will discuss behavior of the cosmological parameters on parameter-redshift z plane. Some discussion on Om and statefinder hierarchy analysis of these models is presented. Moreover, up to our knowledge, suggested forms of interaction between the Ghost dark energy and cold dark matter (CDM) are new, therefore, within obtained results, we provide new contribution to previously discussed models available in the literature. Our study demonstrates that the forms of the interactions considered in the Ghost dark energy cosmology are not exotic and the justification of this is due to the recent observational data.

  18. Load Matching and Grid Interaction of Net Zero Energy Buildings

    Voss, Karsten; Sartori, Igor; Napolitano, Assunta;

    2010-01-01

    “Net Zero Energy Building” has become a prominent wording to describe the synergy of energy efficient building and renewable energy utilization to reach a balanced energy budget over a yearly cycle. Taking into account the energy exchange with a grid infrastructure overcomes the limitations...... matching and grid interaction. Indices to describe both issues are proposed and foreseen as part of a harmonized definition framework. The work is part of subtask A of the IEA SHCP Task40/ECBCS Annex 52: “Towards Net Zero Energy Solar Buildings”....

  19. Evolution of Interacting Viscous Dark Energy Model in Einstein Cosmology

    CHEN Ju-Hua; ZHOU Sheng; WANG Yong-Jiu

    2011-01-01

    We investigate the evolution of the viscous dark energy (DE) interacting with the dark matter (DM) in the Einstein cosmology model. By using the linearizing theory of the dynamical system, we find that, in our model,there exists a stable late time scaling solution which corresponds to the accelerating universe. We also find the unstable solution under some appropriate parameters. In order to alleviate the coincidence problem, some authors considered the effect of quantum correction due to the conform anomaly and the interacting dark energy with the dark matter. However, if we take into account the bulk viscosity of the cosmic fluid, the coincidence problem will be softened just like the interacting dark energy cosmology model. That is to say, both the non-perfect fluid model and the interacting the dark energy cosmic model can alleviate or soften the singularity of the universe.%@@ We investigate the evolution of the viscous dark energy (DE) interacting with the dark matter (DM) in the Einstein cosmology model.By using the linearizing theory of the dynamical system, we find that, in our model, there exists a stable late time scaling solution which corresponds to the accelerating universe.We also find the unstable solution under some appropriate parameters.In order to alleviate the coincidence problem, some authors considered the effect of quantum correction due to the conform anomaly and the interacting dark energy with the dark matter.However, if we take into account the bulk viscosity of the cosmic fluid, the coincidence problem will be softened just like the interacting dark energy cosmology model.That is to say, both the non-perfect fluid model and the interacting the dark energy cosmic model can alleviate or soften the singularity of the universe.

  20. Many-body effects in intermolecular forces.

    Elrod, M J; Saykally, R J

    1994-11-01

    The authors provide a review and literature survey of many-body effects in intermolecular forces. Topics include experimental methods, theoretical methods, many-body effects in atomic systems, and many-body effects in aqueous and nonaqueous molecular systems.

  1. Generalized dark energy interactions with multiple fluids

    van de Bruck, Carsten; Mimoso, José P; Nunes, Nelson J

    2016-01-01

    In the search for an explanation for the current acceleration of the Universe, scalar fields are the most simple and useful tools to build models of dark energy. This field, however, must in principle couple with the rest of the world and not necessarily in the same way to different particles or fluids. We provide the most complete dynamical system analysis to date, consisting of a canonical scalar field conformally and disformally coupled to both dust and radiation. We perform a detailed study of the existence and stability conditions of the systems and comment on constraints imposed on the disformal coupling from Big-Bang Nucleosynthesis and given current limits on the variation of the fine-structure constant.

  2. Generalized dark energy interactions with multiple fluids

    van de Bruck, Carsten; Mifsud, Jurgen; Mimoso, José P.; Nunes, Nelson J.

    2016-11-01

    In the search for an explanation for the current acceleration of the Universe, scalar fields are the most simple and useful tools to build models of dark energy. This field, however, must in principle couple with the rest of the world and not necessarily in the same way to different particles or fluids. We provide the most complete dynamical system analysis to date, consisting of a canonical scalar field conformally and disformally coupled to both dust and radiation. We perform a detailed study of the existence and stability conditions of the systems and comment on constraints imposed on the disformal coupling from Big-Bang Nucleosynthesis and given current limits on the variation of the fine-structure constant.

  3. Impact of deformation energy on the hydrogen bonding interactions in gas phase 3-X catechol ⋯ H2O complexes (X = H, F, Cl, Br): The effect of approach of a water molecule

    Deb, Debojit Kumar; Sarkar, Biplab

    2016-06-01

    The conformations and nature of hydrogen bonding interactions for 3-X catechol ⋯ H2O (X = H, F, Cl, Br) has been investigated by ab initio MP2, CCSD(T), and density functional B3LYP, wB97XD and M06-2X methods. The changes in interaction energies due to deformation of the structures has been studied in detail. The intra- and intermolecular hydrogen bonding interactions due to the different direction of approach of water molecule have been discussed. A detailed natural bond orbital (NBO) analysis and the symmetry-adapted perturbation theory (SAPT) based energy decomposition analysis has been carried out to elucidate interaction strength and properties in these hydrogen bonded systems. The charge transfer percentage (CTP) has been derived which will be universally useful for correlating binding energy, deformation energy and the geometrical parameters such as angles, bond lengths, etc. for other systems as well.

  4. Ferrocene Orientation Determined Intramolecular Interactions Using Energy Decomposition Analysis

    Feng Wang

    2015-11-01

    Full Text Available Two very different quantum mechanically based energy decomposition analyses (EDA schemes are employed to study the dominant energy differences between the eclipsed and staggered ferrocene conformers. One is the extended transition state (ETS based on the Amsterdam Density Functional (ADF package and the other is natural EDA (NEDA based in the General Atomic and Molecular Electronic Structure System (GAMESS package. It reveals that in addition to the model (theory and basis set, the fragmentation channels more significantly affect the interaction energy terms (ΔE between the conformers. It is discovered that such an interaction energy can be absorbed into the pre-partitioned fragment channels so that to affect the interaction energies in a particular conformer of Fc. To avoid this, the present study employs a complete fragment channel—the fragments of ferrocene are individual neutral atoms. It therefore discovers that the major difference between the ferrocene conformers is due to the quantum mechanical Pauli repulsive energy and orbital attractive energy, leading to the eclipsed ferrocene the energy preferred structure. The NEDA scheme further indicates that the sum of attractive (negative polarization (POL and charge transfer (CL energies prefers the eclipsed ferrocene. The repulsive (positive deformation (DEF energy, which is dominated by the cyclopentadienyle (Cp rings, prefers the staggered ferrocene. Again, the cancellation results in a small energy residue in favour of the eclipsed ferrocene, in agreement with the ETS scheme. Further Natural Bond Orbital (NBO analysis indicates that all NBO energies, total Lewis (no Fe and lone pair (LP deletion all prefer the eclipsed Fc conformer. The most significant energy preferring the eclipsed ferrocene without cancellation is the interactions between the donor lone pairs (LP of the Fe atom and the acceptor antibond (BD* NBOs of all C–C and C–H bonds in the ligand, LP(Fe-BD*(C–C & C

  5. Energy Centroids in the presence of random interactions

    Zhao, Y M; Yoshida, N; Ogawa, K; Yoshinaga, N; Kota, V K B

    2005-01-01

    In this paper we study energy centroids such as those with fixed spin and isospin, those with fixed irreducible representations for bosons, in the presence of random two-body and/or three-body interactions. Our results show that regularities of energy centroids of fixed spin states reported in earlier works are more robust than expected.

  6. Very low-energy neutrino interactions

    Suzuki, Toshio [Department of Physics and Graduate School of Integrated Basic Sciences, College of Humanities and Sciences, Nihon University, Sakurajosui 3-25-40, Setagaya-ku, Tokyo 156-8550 (Japan); Department of Physics and Graduate School of Integrated Basic Sciences, College of Humanities and Sciences, National Astronomical Observatory of Japan, Mitaka, Tokyo 181-8588 (Japan)

    2015-05-15

    Neutrino-nucleus reaction cross sections are now evaluated rather accurately by shell-model (SM) or SM+RPA calculations based on recent advances in nuclear structure studies. Due to these achievements, reliable constraints on super-nova neutrino temperatures as well as neutrino oscillation parameters become possible. Supernova neutrino tempeatures are constrained from abundances of elements obtained by using new ν-nucleus reaction cross sections. A possibility of constructing supernova neutrino spectrum from beta-beam measurements is pointed out. Neutrino mass hierarchy and mixing angle θ{sub 13} can be determined from abundance ratio of {sup 7}Li/{sup 11}B, which is sensitive to the MSW matter oscillation effects in supernova explosions. Inverted mass hierarchy is shown to be statistically more favored based on a recent analysis of presolar grains. Effects of neutrino-neutrino interactions are also shown to play important roles in r-process nucleosynthesis. Importance and possibilities of direct measurements of ν-induced cross sections on {sup 40}Ar and {sup 208}Pb are discussed for future supernova neutrino detections. Recent calculations of the cross sections for ν-{sup 40}Ar are presented. The need for new theoretical evaluations of the cross sections for ν-{sup 208}Pb is pointed out. Challenges to experiments on coherent elastic scattering are presented.

  7. Insight into the modified Ibalizumab-human CD4 receptor interactions: using a computational binding free energy approach

    Wang, Yeng-Tseng; Chuang, Lea-Yea

    2015-01-01

    Antibody drugs are very useful tools for the treatment of many chronic diseases. Recently, however, patients and doctors have encountered the problem of drug resistance. How to improve the affinity of antibody drugs has therefore become a pressing issue. Ibalizumab is a humanized monoclonal antibody that binds human CD4, the primary receptor for human immunodeficiency virus type 1. This study investigates the mutation residues of the complementarity determining regions of Ibalizumab. We propose using the wild and mutations of Ibalizumab-human CD4 receptor complex structures, molecular dynamics techniques, alanine-scanning mutagenesis calculations and solvated interaction energies methods to predict the binding free energy of the Ibalizumab-human CD4 receptor complex structures. This work found that revealed three key positions (31th, 32th and 33th in HCDR-1) of the residues may play an important role in Ibalizumab-human CD4 receptor complex interactions. Therefore, bioengineering substitutions of the three key positions and increasing number of intermolecular interactions (HCDR-1 of Ibalizumab/human CD4 receptor) might improve the binding affinities of this complex structure.

  8. Constraining interacting dark energy models with latest cosmological observations

    Xia, Dong-Mei

    2016-01-01

    The local measurement of $H_0$ is in tension with the prediction of $\\Lambda$CDM model based on the Planck data. This tension may imply that dark energy is strengthened in the late-time Universe. We employ the latest cosmological observations on CMB, BAO, LSS, SNe, $H(z)$ and $H_0$ to constrain several interacting dark energy models. Our results show no significant indications for the interaction between dark energy and dark matter. The $H_0$ tension can be moderately alleviated, but not totally released.

  9. Constraining interacting dark energy models with latest cosmological observations

    Xia, Dong-Mei; Wang, Sai

    2016-11-01

    The local measurement of H0 is in tension with the prediction of Λ cold dark matter model based on the Planck data. This tension may imply that dark energy is strengthened in the late-time Universe. We employ the latest cosmological observations on cosmic microwave background, the baryon acoustic oscillation, large-scale structure, supernovae, H(z) and H0 to constrain several interacting dark energy models. Our results show no significant indications for the interaction between dark energy and dark matter. The H0 tension can be moderately alleviated, but not totally released.

  10. High-energy interactions at the Pierre Auger Observatory

    ,

    2015-01-01

    The interaction of Ultra High Energy Cosmic Rays (UHECRs) with the atoms of the atmosphere can occur at center-of-mass energies that surpass 100 TeV, while present human-made accelerators go up to 13 TeV. Therefore it provides a unique opportunity to explore hadronic interactions at the highest energies. However, the extraction of hadronic interaction properties from the Extensive Air Showers (EAS) characteristics, which are induced by the UHECR, is intrinsically related to the nature of the primary cosmic ray. As such, to break the degeneracy between hadronic interactions and primary mass composition, a consistent description of the shower observables must be achieved. Such detailed studies have been conducted in the last years at the Pierre Auger Observatory, the largest UHECRs detector in the world. It combines two complementary techniques to measure the EAS characteristics. In this talk, we will present the latest measurements on shower observables, both on the electromagnetic and muonic shower components...

  11. Micromechanical analysis of interaction energy for SMA reinforced composite

    2009-01-01

    The energy of the interaction between the matrix and the inclusions in shape memory alloy (SMA) re- inforced composite is one of the most important and complicated parts in thermodynamic constitutive theory. In this paper, the interaction energy is derived based on the classical theory of micromechanics and the thermodynamic theory. The SMA composite is treated as three phases, namely the austenitic phase, the martensite phase and the matrix phase. The interaction among the three phases is analyzed in a way close to the fact. The present expression is used to calculate the interaction energy of a typical SMA composite with attentions paid to understand of the effects of the matrix material, the fiber ge- ometry, and the fiber/matrix volume ratio. It is shown that the method developed in this paper is credible compared with the references. Some useful conclusions are obtained.

  12. Interacting Ghost Dark Energy Model: Dynamical System Analysis

    Golchin, Hanif; Ebrahimi, Esmaeil

    2016-01-01

    We study the impacts of interaction between dark matter and dark energy in the context of ghost dark energy model. Using the dynamical system analysis, we obtain the fixed points of the system for different types of interactions while the universe is filled with radiation, matter (including dark matter and luminous matter) and dark energy components. We consider the stability of the fixed points in details for different cases. In all cases there is an unstable matter dominated epoch and a stable late time dark energy dominated phase. However, we find that adding the linear interaction, the evolution of ghost dark energy model does not contain the radiation dominated epoch in the early times which is a necessary point in any cosmic model. This failure resolved when we add the non-linear interaction to the model. We also find an upper bound for the value of the coupling constant of the interaction between dark matter and dark energy as b < 0.57 . This bound is necessary to have a decelerating and unstable ma...

  13. Energy exchange in systems of particles with nonreciprocal interaction

    Vaulina, O. S.; Lisina, I. I., E-mail: Irina.Lisina@mail.ru; Lisin, E. A. [Russian Academy of Sciences, Joint Institute for High Temperatures (Russian Federation)

    2015-10-15

    A model is proposed to describe the sources of additional kinetic energy and its redistribution in systems of particles with a nonreciprocal interaction. The proposed model is shown to explain the qualitative specific features of the dust particle dynamics in the sheath region of an RF discharge. Prominence is given to the systems of particles with a quasi-dipole–dipole interaction, which is similar to the interaction induced by the ion focusing effects that occur in experiments on a laboratory dusty plasma, and with the shadow interaction caused by thermophoretic forces and Le Sage’s forces.

  14. Transient grating study of the intermolecular dynamics of liquid nitrobenzene

    Wu, Hong-Lin; Song, Yun-Fei; Yu, Guo-Yang; Yang, Yan-Qiang

    2016-10-01

    Femtosecond time-resolved transient grating (TG) technique is used to study the intermolecular dynamics in liquid phase. Non-resonant excitation of the sample by two crossing laser pulses results in a transient Kerr grating, and the molecular motion of liquid can be detected by monitoring the diffraction of a third time-delayed probe pulse. In liquid nitrobenzene (NB), three intermolecular processes are observed with lifetimes of 37.9±1.4 ps, 3.28±0.11 ps, and 0.44±0.03 ps, respectively. These relaxations are assigned to molecular orientational diffusion, dipole/induced dipole interaction, and libration in liquid cage, respectively. Such a result is slightly different from that obtained from OKE experiment in which the lifetime of the intermediate process is measured to be 1.9 ps. The effects of electric field on matter are different in TG and optical Kerr effect (OKE) experiments, which should be responsible for the difference between the results of these two types of experiments. The present work demonstrates that TG technique is a useful alternative in the study of intermolecular dynamics. Project supported by the National Natural Science Foundation of China (Grant Nos. 11304058 and 11404307) and NSAF (Grant No. U1330106).

  15. Modeling dark energy through an Ising fluid with network interactions

    Luongo, Orlando

    2013-01-01

    We show that the dark energy effects can be modeled by using an \\emph{Ising perfect fluid} with network interactions, whose low redshift equation of state, i.e. $\\omega_0$, becomes $\\omega_0=-1$ as in the $\\Lambda$CDM model. In our picture, dark energy is characterized by a barotropic fluid on a lattice in the equilibrium configuration. Thus, mimicking the spin interaction by replacing the spin variable with an occupational number, the pressure naturally becomes negative. We find that the corresponding equation of state mimics the effects of a variable dark energy term, whose limiting case reduces to the cosmological constant $\\Lambda$. This permits us to avoid the introduction of a vacuum energy as dark energy source by hand, alleviating the coincidence and fine tuning problems. We find fairly good cosmological constraints, by performing three tests with supernovae Ia, baryonic acoustic oscillation and cosmic microwave background measurements. Finally, we perform the AIC and BIC selection criteria, showing t...

  16. Generalized Ghost Dark Energy with Non-Linear Interaction

    Ebrahimi, E; Mehrabi, A; Movahed, S M S

    2016-01-01

    In this paper we investigate ghost dark energy model in the presence of non-linear interaction between dark energy and dark matter. The functional form of dark energy density in the generalized ghost dark energy (GGDE) model is $\\rho_D\\equiv f(H, H^2)$ with coefficient of $H^2$ represented by $\\zeta$ and the model contains three free parameters as $\\Omega_D, \\zeta$ and $b^2$ (the coupling coefficient of interactions). We propose three kinds of non-linear interaction terms and discuss the behavior of equation of state, deceleration and dark energy density parameters of the model. We also find the squared sound speed and search for signs of stability of the model. To compare the interacting GGDE model with observational data sets, we use more recent observational outcomes, namely SNIa, gamma-ray bursts, baryonic acoustic oscillation and the most relevant CMB parameters including, the position of acoustic peaks, shift parameters and redshift to recombination. For GGDE with the first non-linear interaction, the j...

  17. Interactions of Policies for Renewable Energy and Climate

    NONE

    2011-07-01

    This paper explores the relationships between climate policy and renewable energy policy instruments. It shows that, even where CO2 emissions are duly priced, specific incentives for supporting the early deployment of renewable energy technologies are justified by the steep learning curves of nascent technologies. This early investment reduces costs in the longer term and makes renewable energy affordable when it needs to be deployed on a very large scale to fully contribute to climate change mitigation and energy security. The paper also reveals other noteworthy interaction effects of climate policy and renewable policy instruments on the wholesale electricity prices in deregulated markets, which open new areas for future research.

  18. Does a Second Halogen Atom Affect the Nature of Intermolecular Interactions in Protic Acid-Haloethylene Complexes? in (Z)-1-CHLORO-2-FLUOROETHYLENE-HYDROGEN Chloride it Most Certainly DOES!

    Tandon, Hannah K.; Leung, Helen O.; Marshall, Mark D.

    2016-06-01

    As part of a systematic study of the effect of chlorine substitution on the structures of protic acid-haloethylene complexes, the structure of the (Z)-1-chloro-2-fluoroethylene-hydrogen chloride complex has been investigated using ab initio quantum chemistry calculations and microwave spectroscopy. Although theory predicts a non-planar equilibrium structure for this species, it is only 6 cm-1 lower in energy than the planar geometry connecting the two equivalent minima on either side of the haloethylene plane, and the observed spectrum is consistent with a planar, average structure, likely the result of zero-point averaging. The geometry is unlike that of any previously characterized protic acid-haloethylene complex with a bifurcated primary interaction in which the hydrogen of the acid interacts with both the fluorine and the chlorine atoms on the haloethylene and there is no evidence for a secondary interaction involving the electron rich region of the acid. This structure can be contrasted to those of vinyl fluoride-hydrogen chloride (fluorine bound, planar ``top-binding,'' across the double bond), vinyl chloride-hydrogen chloride (chlorine bound, non-planar) and (Z)-1-chloro-2-fluoroethylene-acetylene (chlorine bound, planar ``side-binding,'' at one end of the double bond).

  19. Distinguishing interactions in 3-form dark energy models

    Morais, João; Kumar, K Sravan; Marto, João; Tavakoli, Yaser

    2016-01-01

    In this paper we consider 3-form dark energy (DE) models with interactions in the dark sector. We aim to distinguish the phenomenological interactions that are defined through the dark matter (DM) and the DE energy densities. We do our analysis mainly in two stages. In the first stage, we identify the non-interacting 3-form DE model which generically leads to an abrupt late-time cosmological event which is known as the little sibling of the Big Rip (LSBR). We classify the interactions which can possibly avoid this late-time abrupt event. We also study the parameter space of the model that is consistent with the interaction between DM and DE energy densities at present as indicated by recent studies based on BAO and SDSS data. In the later stage, we observationally distinguish those interactions using the statefinder hierarchy parameters $\\{ S_{3}^{(1)}\\,,\\, S_{4}^{(1)}\\} \\,,\\,\\{ S_{3}^{(1)}\\,,\\, S_{5}^{(1)}\\} .$ We also compute the growth factor parameter $\\epsilon(z)$ for the various interactions we consider...

  20. Study of gelatin-agar intermolecular aggregates in the supernatant of its coacervate.

    Singh, S Santinath; Bohidar, H B; Bandyopadhyay, S

    2007-05-15

    Intermolecular interaction leading to formation of aggregates between gelatin, a polyampholyte, and agar, a polysaccharide was studied in the supernatant of the complex coacervate formed by these biopolymers. Electrophoresis, laser light scattering and viscometry data were used to determine the interaction and the physical structure of these intermolecular soluble complexes by modeling these to be prolate ellipsoids of revolution (rod-like structures with well defined axial ratio and Perrin's factor). Solution ionic strength was found to reduce the axial ratio of these complexes implying the presence of screened polarization-induced electrostatic interaction between the two biopolymers.

  1. Interacting quintom dark energy with Nonminimal Derivative Coupling

    Behrouz, Noushin; Nozari, Kourosh; Rashidi, Narges

    2017-03-01

    Following our recent work on interacting dark energy models (Nozari and Behrouz, 2016), we study cosmological dynamics of an extended dark energy model in which gravity is non-minimally coupled to the derivatives of a quintessence and a phantom field in a quintom model. There is also a phenomenological interaction between the dark energy and dark matter components. By considering an exponential potential as a self-interaction potential for quintom model, we obtain a scaling solution to alleviate the coincidence problem. The existence and stability of the critical points are discussed in details and it has been shown that in this setup the universe experiences a phantom divide crossing. We compare the model with recent observational data and find some constraints on the model's parameters. We investigate also perturbations around the homogeneous and isotropic background in our Nonminimal Derivative Coupling (NMDC) quintom model.

  2. Systematic Uncertainties in High-Energy Hadronic Interaction Models

    Zha, M.; Knapp, J.; Ostapchenko, S.

    2003-07-01

    Hadronic interaction models for cosmic ray energies are uncertain since our knowledge of hadronic interactions is extrap olated from accelerator experiments at much lower energies. At present most high-energy models are based on Grib ov-Regge theory of multi-Pomeron exchange, which provides a theoretical framework to evaluate cross-sections and particle production. While experimental data constrain some of the model parameters, others are not well determined and are therefore a source of systematic uncertainties. In this paper we evaluate the variation of results obtained with the QGSJET model, when modifying parameters relating to three ma jor sources of uncertainty: the form of the parton structure function, the role of diffractive interactions, and the string hadronisation. Results on inelastic cross sections, on secondary particle production and on the air shower development are discussed.

  3. New constraints on interacting dark energy from cosmic chronometers

    Nunes, Rafael C; Saridakis, Emmanuel N

    2016-01-01

    We use the latest compilation of observational Hubble parameter measurements estimated with the differential evolution of cosmic chronometers, in combination with the local value of the Hubble constant recently measured with 2.4% precision, to constrain the cosmological scenario where dark energy interacts directly with the dark matter sector. To diminish the degeneracy between the parameters we additionally consider standard probes, such as Supernovae Type Ia from joint light curves (JLA) sample and Baryon Acoustic Oscillation distance measurements (BAO). Our analysis shows that the direct interaction between dark energy and dark matter is mildly favored. This result is in qualitative agreement with the results of other observational works, and the fact that it has been extracted using novel observational data acts as an additional argument in favor of interacting dark energy.

  4. On the Casimir Energy of Frequency Dependent Interactions

    Graham, N; Weigel, H

    2014-01-01

    Vacuum polarization (or Casimir) energies can be straightforwardly computed from scattering data for static field configurations whose interactions with the fluctuating field are frequency independent. In effective theories, however,such interactions are typically frequency dependent. As a consequence, the relationship between scattering data and the Green's function is modified, which may or may not induce additional contributions to the vacuum polarization energy. We discuss several examples that naturally include frequency dependent interactions: (i) scalar electrodynamics with a static background potential, (ii) an effective theory that emerges from integrating out a heavy degree of freedom, and (iii) quantum electrodynamics coupled to a frequency dependent dielectric material. In the latter case, we argue that introducing dissipation as required by the Kramers-Kronig relations requires the consideration of the Casimir energy within a statistical mechanics formalism, while in the absence of dissipation we...

  5. Modelling low energy electron interactions for biomedical uses of radiation

    Fuss, M; Garcia, G [Instituto de Fisica Fundamental, Consejo Superior de Investigaciones CientIficas (CSIC), Serrano 113-bis, 28006 Madrid (Spain); Munoz, A; Oller, J C [Centro de Investigaciones Energeticas, Medioambientales y Tecnologicas (CIEMAT), Avenida Complutense 22, 28040 Madrid (Spain); Blanco, F [Departamento de Fisica Atomica, Molecular y Nuclear, Universidad Complutense de Madrid, Avenida Complutense s.n., 28040 Madrid (Spain); Limao-Vieira, P [Departamento de Fisica, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal); Huerga, C; Tellez, M [Hospital Universitario La Paz, paseo de la Castellana 261, 28046 Madrid (Spain); Hubin-Fraskin, M J [Department of Chemistry, University of Liege, 4000 Liege 1 (Belgium); Nixon, K; Brunger, M, E-mail: g.garcia@imaff.cfmac.csic.e [School of Chemistry, Physics and Earth Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia)

    2009-11-15

    Current radiation based medical applications in the field of radiotherapy, radio-diagnostic and radiation protection require modelling single particle interactions at the molecular level. Due to their relevance in radiation damage to biological systems, special attention should be paid to include the effect of low energy secondary electrons. In this study we present a single track simulation procedure for photons and electrons which is based on reliable experimental and theoretical cross section data and the energy loss distribution functions derived from our experiments. The effect of including secondary electron interactions in this model will be discussed.

  6. Polynomial identities for ternary intermolecular recombination

    Bremner, Murray R

    2010-01-01

    The operation of binary intermolecular recombination, originating in the theory of DNA computing, permits a natural generalization to n-ary operations which perform simultaneous recombination of n molecules. In the case n = 3, we use computer algebra to determine the polynomial identities of degree <= 9 satisfied by this trilinear nonassociative operation. Our approach requires computing a basis for the nullspace of a large integer matrix, and for this we compare two methods: (i) the row canonical form, and (ii) the Hermite normal form with lattice basis reduction. In the conclusion, we formulate some conjectures for the general case of n-ary intermolecular recombination.

  7. Intermolecular forces and molecular dynamics simulation of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) using symmetry adapted perturbation theory.

    Taylor, DeCarlos E

    2013-04-25

    The dimer potential energy surface (PES) of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) has been explored using symmetry adapted perturbation theory based on a Kohn-Sham density functional theory description of the monomers [SAPT(DFT)]. An intermolecular potential energy function was parametrized using a grid of 880 ab initio SAPT(DFT) dimer interaction energies, and the function was used to identify stationary points on the SAPT(DFT) dimer PES. It is shown that there exists a variety of minima with a range of bonding configurations and ab initio analyses of the interaction energy components, along with radial cross sections of the PES near each minimum, are presented. Results of isothermal-isostress molecular dynamics simulations are reported, and the simulated structure, thermal expansion, sublimation enthalpy, and bulk modulus of the TATB crystal, based on the SAPT(DFT) interaction potential, are in good agreement with experiment.

  8. Simulated Galaxy Interactions as Probes of Merger Spectral Energy Distributions

    Lanz, Lauranne; Zezas, Andreas; Smith, Howard A; Ashby, Matthew L N; Brassington, Nicola; Fazio, Giovanni G; Hernquist, Lars

    2014-01-01

    We present the first systematic comparison of ultraviolet-millimeter spectral energy distributions (SEDs) of observed and simulated interacting galaxies. Our sample is drawn from the Spitzer Interacting Galaxy Survey, and probes a range of galaxy interaction parameters. We use 31 galaxies in 14 systems which have been observed with Herschel, Spitzer, GALEX, and 2MASS. We create a suite of GADGET-3 hydrodynamic simulations of isolated and interacting galaxies with stellar masses comparable to those in our sample of interacting galaxies. Photometry for the simulated systems is then calculated with the SUNRISE radiative transfer code for comparison with the observed systems. For most of the observed systems, one or more of the simulated SEDs match reasonably well. The best matches recover the infrared luminosity and the star formation rate of the observed systems, and the more massive systems preferentially match SEDs from simulations of more massive galaxies. The most morphologically distorted systems in our sa...

  9. Chirality of weakly bound complexes: The potential energy surfaces for the hydrogen-peroxide−noble-gas interactions

    Roncaratti, L. F., E-mail: lz@fis.unb.br; Leal, L. A.; Silva, G. M. de [Instituto de Física, Universidade de Brasília, 70910 Brasília (Brazil); Pirani, F. [Dipartimento di Chimica, Biologia e Biotecnologie, Università di Perugia, 06123 Perugia (Italy); Aquilanti, V. [Dipartimento di Chimica, Biologia e Biotecnologie, Università di Perugia, 06123 Perugia (Italy); Instituto de Física, Universidade Federal da Bahia, 40210 Salvador (Brazil); Gargano, R. [Instituto de Física, Universidade de Brasília, 70910 Brasília (Brazil); Departments of Chemistry and Physics, University of Florida, Quantum Theory Project, Gainesville, Florida 32611 (United States)

    2014-10-07

    We consider the analytical representation of the potential energy surfaces of relevance for the intermolecular dynamics of weakly bound complexes of chiral molecules. In this paper we study the H{sub 2}O{sub 2}−Ng (Ng=He, Ne, Ar, Kr, and Xe) systems providing the radial and the angular dependence of the potential energy surface on the relative position of the Ng atom. We accomplish this by introducing an analytical representation which is able to fit the ab initio energies of these complexes in a wide range of geometries. Our analysis sheds light on the role that the enantiomeric forms and the symmetry of the H{sub 2}O{sub 2} molecule play on the resulting barriers and equilibrium geometries. The proposed theoretical framework is useful to study the dynamics of the H{sub 2}O{sub 2} molecule, or other systems involving O–O and S–S bonds, interacting by non-covalent forces with atoms or molecules and to understand how the relative orientation of the O–H bonds changes along collisional events that may lead to a hydrogen bond formation or even to selectivity in chemical reactions.

  10. Density functional theory calculations on dipeptide gallic acid interaction

    Madhan, B.; Parthasarathi, R.; Subramanian, V.; Raghava Rao, J.; Nair, Balachandran Unni; Ramasami, T.

    2003-02-01

    In the present investigation, an attempt has been made to study the interaction of dipeptides with gallic acid, using Becke3 parameter Lee Yang Parr (B3LYP) method employing 3-21G*, 6-31G* and 6-31+G* basis sets. The interaction energies of the dipeptide-gallic acid complexes are in the range of -5 to -18 kcal/mol depending on the mode of intermolecular complexation. Calculated molecular electrostatic potential (MESP) for the various intermolecular complexes revealed the electrostatic nature of the interaction. Qualitative estimations based on chemical hardness and chemical potential demonstrated fractional electron transfer from dipeptide to gallic acid.

  11. Energies and pressures in viruses: contribution of nonspecific electrostatic interactions

    Šiber, Antonio; Podgornik, Rudolf

    2011-01-01

    We summarize some aspects of electrostatic interactions in the context of viruses. A simplified but, within well defined limitations, reliable approach is used to derive expressions for electrostatic energies and the corresponding osmotic pressures in single-stranded RNA viruses and double-stranded DNA bacteriophages. The two types of viruses differ crucially in the spatial distribution of their genome charge which leads to essential differences in their free energies, depending on the capsid size and total charge in a quite different fashion. Differences in the free energies are trailed by the corresponding characteristics and variations in the osmotic pressure between the inside of the virus and the external bathing solution.

  12. Interactions of quarks and gluons with nuclei at intermediate energies

    Mueller, A.H. [Columbia Univ., New York, NY (United States)

    1994-04-01

    Some processes involving the interaction of medium energy quarks and gluons with nuclear matter are described. Possible mechanisms for the A-dependence of the energy loss of leading protons produced in proton-nucleus collisions are given, and an experiment which may help to distinguish these mechanisms is described. A possible color transparency experiment at CEBAF is described. Experiments to measure energy loss of quarks in nuclear matter and the formation time of hadrons are discussed along with the possibilities of measuring {sigma}{sub J}/{psi} and {sigma}{sub {psi}{prime}} at CEBAF.

  13. Theoretical study of intermolecular energy transfer involving electronically excited molecules: He(/sup 1/S) + H/sub 2/(B /sup 1/. sigma. /sub u//sup +/). [Solution for coupled channel equations

    Grimes, R.M.

    1986-11-01

    To further understanding of gas phase collision dynamics involving electronically-excited molecules, a fully quantum mechanical study of He + H/sub 2/(B /sup 1/..sigma../sub u//sup +/) was undertaken. Iterative natural orbital configuration interaction (CI) calculations were performed to obtain the interaction potential between He and H/sub 2/(B /sup 1/..sigma../sub u//sup +/). The potential energy surface (PES) is highly anisotropic and has a van der Waals well of about 0.03 eV for C/sub 2v/ approach. Avoided PES crossings occur with He + H/sub 2/(E,F /sup 1/..sigma../sub g//sup +/) and with He + H/sub 2/(X /sup 1/..sigma../sub g//sup +/) and cause a local maximum and a deep minimum in the He + H/sub 2/(B /sup 1/..sigma../sub u//sup +/) PES, respectively. The crossing with He + H/sub 2/(X /sup 1/..sigma../sub g//sup +/) provides a mechanism for fluorescence quenching. The computed CI energies were combined with previous multi-reference double excitation CI calculations and fit with analytic functions for convenience in scattering calculations. Accurate dipole polarizabilities and quadrupole moment of H/sub 2/(B /sup 1/..sigma../sub u//sup +/) were computed for use in the multipole expansion, which is the analytic form of the long-range PES. 129 refs., 28 figs., 35 tabs.

  14. Neutrino interactions with nucleons and nuclei at intermediate energies

    Alvarez-Ruso, L; Mosel, U

    2006-01-01

    We investigate neutrino-nucleus collisions at intermediate energies incorporating quasielastic scattering and Delta(1232) excitation as elementary processes, together with Fermi motion, Pauli blocking and mean-field potentials in the nuclear medium. A full coupled-channel treatment of final state interactions is achieved with a semiclassical BUU transport model. Results for inclusive reactions and nucleon knockout are presented.

  15. Dimensionality of Local Minimizers of the Interaction Energy

    Balagué, D.

    2013-05-22

    In this work we consider local minimizers (in the topology of transport distances) of the interaction energy associated with a repulsive-attractive potential. We show how the dimensionality of the support of local minimizers is related to the repulsive strength of the potential at the origin. © 2013 Springer-Verlag Berlin Heidelberg.

  16. THz absorption spectrum of the CO2–H2O complex: Observation and assignment of intermolecular van der Waals vibrations

    Andersen, Jonas; Heimdal, J.; Wallin Mahler Andersen, Denise;

    2014-01-01

    have been assigned and provide crucial observables for benchmark theoretical descriptions of this systems’ flat intermolecular potential energy surface. A (semi)-empirical value for the zero-point energy of 273 ± 15 cm−1 from the class of intermolecular van der Waals vibrations is proposed...

  17. Interaction of two walkers: wave-mediated energy and force.

    Borghesi, Christian; Moukhtar, Julien; Labousse, Matthieu; Eddi, Antonin; Fort, Emmanuel; Couder, Yves

    2014-12-01

    A bouncing droplet, self-propelled by its interaction with the waves it generates, forms a classical wave-particle association called a "walker." Previous works have demonstrated that the dynamics of a single walker is driven by its global surface wave field that retains information on its past trajectory. Here we investigate the energy stored in this wave field for two coupled walkers and how it conveys an interaction between them. For this purpose, we characterize experimentally the "promenade modes" where two walkers are bound and propagate together. Their possible binding distances take discrete values, and the velocity of the pair depends on their mutual binding. The mean parallel motion can be either rectilinear or oscillating. The experimental results are recovered analytically with a simple theoretical framework. A relation between the kinetic energy of the droplets and the total energy of the standing waves is established.

  18. An Interacting Two-Fluid Scenario for Quintom Dark Energy

    ZHANG Xin

    2005-01-01

    The Quintom dark energy is a proposal that explains the recent observations that mildly favor the equation of state of dark energy w crossing -1 near the past. The Quintom model is often constructed by two scalar fields, where one is the quintessence field and another is the phantom field. The cosmological implication of the coupling of the two fields of the dark energy is out of question worth investigating. However, the consideration of the coupling in the field scenario is somewhat complex thus we propose an interacting two-fluid Quintom scenario for simplicity. The interaction between the two components is parametrized by a constant η in this scenario. The cosmological implications of this parametrization are investigated in detail in this paper. Also, a diagnostic for this model is performed by using the statefinder pairs {s, r} and {q, r}.

  19. Constraints on interacting dark energy from time delay lenses

    Pan, Yu; Cao, Shuo; Li, Li

    2016-10-01

    We use the time delay measurements between multiple images of lensed sources in 18 strongly gravitationally lensed (SGL) systems to put additional constraints on three phenomenological interaction models for dark energy (DE) and dark matter (DM). The compatibility among the fits on the three models seems to imply that the coupling between DE and DM is a small value close to zero, which is compatible with the previous results for constraining interacting DE parameters. We find that, among the three interacting DE models, the γmIDE model with the interaction term Q proportional to the energy density of DM provides relatively better fits to recent observations. However, the coincidence problem is still very severe in the framework of three interacting DE models, since the fitting results do not show any preference for a nonzero coupling between DE and DM. More importantly, we have studied the significance of the current strong lensing data in deriving the interacting information between dark sectors, which highlights the importance of strong lensing time delay measurements to provide additional observational fits on alternative cosmological models.

  20. Exacerbating the Cosmological Constant Problem with Interacting Dark Energy Models

    Marsh, M. C. David

    2017-01-01

    Future cosmological surveys will probe the expansion history of the Universe and constrain phenomenological models of dark energy. Such models do not address the fine-tuning problem of the vacuum energy, i.e., the cosmological constant problem (CCP), but can make it spectacularly worse. We show that this is the case for "interacting dark energy" models in which the masses of the dark matter states depend on the dark energy sector. If realized in nature, these models have far-reaching implications for proposed solutions to the CCP that require the number of vacua to exceed the fine-tuning of the vacuum energy density. We show that current estimates of the number of flux vacua in string theory, Nvac˜O (1 0272 000) , are far too small to realize certain simple models of interacting dark energy and solve the cosmological constant problem anthropically. These models admit distinctive observational signatures that can be targeted by future gamma-ray observatories, hence making it possible to observationally rule out the anthropic solution to the cosmological constant problem in theories with a finite number of vacua.

  1. Unexpected properties of interactions of high energy protons

    Dremin, I M

    2016-01-01

    Experimental data on proton-proton interactions in high energy collisions show quite a special and unexpected behaviour of the proportion of elastic scattering compared to inelastic processes with increasing energy. It decreases at the beginning (at comparatively low energies) but then starts increasing. From Intersecting Storage Rings (ISR) energies of 23.5 - 62.5 GeV up to higher energies 7 - 13 TeV at the Large Hadron Collider (LHC) it increases by a factor more than 1.5! According to intuitive classical ideas we would expect a stable tendency with increasing proportion of the break-down of protons compared to their survival probability. One can assume that either the asymptotic freedom or the extremely short time of flight of high energy protons through each other are in charge of such a surprising effect. The unquestionable principle of unitarity combined with the available experimental data on elastic scattering is used to get new conclusions about the shape of the interaction region of colliding proton...

  2. Exacerbating the cosmological constant problem with interacting dark energy

    Marsh, M C David

    2016-01-01

    Future cosmological surveys will probe the expansion history of the universe and constrain phenomenological models of dark energy. Such models do not address the fine-tuning problem of the vacuum energy, i.e. the cosmological constant problem (c.c.p.), but can make it spectacularly worse. We show that this is the case for 'interacting dark energy' models in which the masses of the dark matter states depend on the dark energy sector. If realised in nature, these models have far-reaching implications for proposed solutions to the c.c.p. that require the number of vacua to exceed the fine-tuning of the vacuum energy density. We show that current estimates of the number of flux vacua in string theory, $N_{\\rm vac} \\sim {\\cal O}(10^{272,000})$, is far too small to realise certain simple models of interacting dark energy \\emph{and} solve the cosmological constant problem anthropically. These models admit distinctive observational signatures that can be targeted by future gamma-ray observatories, hence making it pos...

  3. Ground state analytical ab initio intermolecular potential for the Cl{sub 2}-water system

    Hormain, Laureline; Monnerville, Maurice, E-mail: maurice.monnerville@univ-lille1.fr; Toubin, Céline; Duflot, Denis; Pouilly, Brigitte; Briquez, Stéphane [Laboratoire de Physique des Lasers Atomes et Molécules, Unité Mixte de Recherche (UMR) 8523, Université Lille I, Bât. P5, 59655 Villeneuve d’Ascq Cedex (France); Bernal-Uruchurtu, Margarita I.; Hernández-Lamoneda, Ramón [Centro de Investigaciones Químicas, Universidad Autónoma del Estado de Morelos, Cuernavaca 62209, México (Mexico)

    2015-04-14

    The chlorine/water interface is of crucial importance in the context of atmospheric chemistry. Modeling the structure and dynamics at this interface requires an accurate description of the interaction potential energy surfaces. We propose here an analytical intermolecular potential that reproduces the interaction between the Cl{sub 2} molecule and a water molecule. Our functional form is fitted to a set of high level ab initio data using the coupled-cluster single double (triple)/aug-cc-p-VTZ level of electronic structure theory for the Cl{sub 2} − H{sub 2}O complex. The potential fitted to reproduce the three minima structures of 1:1 complex is validated by the comparison of ab initio results of Cl{sub 2} interacting with an increasing number of water molecules. Finally, the model potential is used to study the physisorption of Cl{sub 2} on a perfectly ordered hexagonal ice slab. The calculated adsorption energy, in the range 0.27 eV, shows a good agreement with previous experimental results.

  4. Energy Transfer and Triadic Interactions in Compressible Turbulence

    Bataille, F.; Zhou, Ye; Bertoglio, Jean-Pierre

    1997-01-01

    Using a two-point closure theory, the Eddy-Damped-Quasi-Normal-Markovian (EDQNM) approximation, we have investigated the energy transfer process and triadic interactions of compressible turbulence. In order to analyze the compressible mode directly, the Helmholtz decomposition is used. The following issues were addressed: (1) What is the mechanism of energy exchange between the solenoidal and compressible modes, and (2) Is there an energy cascade in the compressible energy transfer process? It is concluded that the compressible energy is transferred locally from the solenoidal part to the compressible part. It is also found that there is an energy cascade of the compressible mode for high turbulent Mach number (M(sub t) greater than or equal to 0.5). Since we assume that the compressibility is weak, the magnitude of the compressible (radiative or cascade) transfer is much smaller than that of solenoidal cascade. These results are further confirmed by studying the triadic energy transfer function, the most fundamental building block of the energy transfer.

  5. Reconstructing the interaction term between dark matter and dark energy

    Cueva, Freddy

    2010-01-01

    We apply a parametric reconstruction method to a homogeneous, isotropic and spatially flat Friedmann-Robertson-Walker (FRW) cosmological model filled of a fluid of dark energy (DE) with constant equation of state parameter interacting with dark matter (DM). The reconstruction method is based on expansions of the general interaction term and the relevant cosmological variables in terms of Chebyshev polynomials which form a complete set orthonormal functions. This interaction term describes an exchange of energy flow between the DE and DM within dark sector. To show how the method works we do the reconstruction of the interaction function expanding it in terms of only the first three Chebyshev polynomials and obtain the best estimation for the coefficients of the expansion as well as for the DE equation of the state constant parameter w using the type Ia Supernova SCP Union data set (307 SNe-Ia). The preliminary reconstruction shows that in the best scenario there is an energy transfer from DM to DE which worse...

  6. Holographic dark energy with the sign-changeable interaction term

    Zadeh, M Abdollahi; Moradpour, H

    2016-01-01

    We use three IR cutoffs, including the future event horizon, the Hubble and Granda-Oliveros (GO) cutoffs, to construct three holographic models of dark energy. Additionally, we consider a Friedmann-Robertson-Walker (FRW) universe filled by a dark matter (DM) and a dark energy that interact with each other through a mutual sign-changeable interaction. Thereinafter, we address the evolution of the some cosmological parameters, such as the equation of state and dimensionless density parameters of dark energy as well as the deceleration parameter, during the cosmic evolution from the matter dominated era until the late time acceleration. We observe that a holographic dark energy (HDE) model with Hubble cutoff interacting with DM may be in line with the current universe. Our study shows that models with the future event horizon as the IR cutoff or the GO cutoff are in good agreement with the observational data. In fact, we find out that these obtained models can predict the universe transition from a deceleration ...

  7. Thermodynamic curvature for attractive and repulsive intermolecular forces.

    May, Helge-Otmar; Mausbach, Peter; Ruppeiner, George

    2013-09-01

    The thermodynamic curvature scalar R for the Lennard-Jones system is evaluated in phase space, including vapor, liquid, and solid state. We paid special attention to the investigation of R along vapor-liquid, liquid-solid, and vapor-solid equilibria. Because R is a measure of interaction strength, we traced out the line R=0 dividing the phase space into regions with effectively attractive (R0) interactions. Furthermore, we analyzed the dependence of R on the strength of attraction applying a perturbation ansatz proposed by Weeks-Chandler-Anderson. Our results show clearly a transition from R>0 (for poorly repulsive interaction) to R<0 when loading attraction in the intermolecular potential.

  8. Second law considerations in Fourier heat conduction of a lattice chain in relation to intermolecular potentials

    Jesudason, Christopher G.

    2017-01-01

    Two aspects of conductive heat are focused here (i) the nature of conductive heat, defined as that form of energy that is transferred as a result of a temperature difference and (ii) the nature of the intermolecular potentials that induces both thermal energy flow and the temperature profile at the steady state for a 1-D lattice chain. It is found that the standard presuppositions of people like Benofy and Quay (BQ) following Joseph Fourier do not obtain for at least a certain specified regime of intermolecular potential parameters related to harmonic (quadratic) potentials for nearest neighbor interactions. For these harmonic potentials, it appears from the simulation results that steady state solutions exist utilizing non-synthetic thermostats that couple not just the two particles at the extreme ends of the lattice chain, but to a control volume of N particles located at either ends of the chain that does not accord with the unique analytical solutions that obtains for single particle thermostatting at the ends of the lattice with a different thermostatting algorithm that utilizes coupling coefficients. If the method used here is considered a more "realistic" or feasible model of the physical reality, then a re-evaluation of some aspects of the standard theoretical methodology is warranted since the standard model solution profile does not accord with the simulation temperature profile determined here for this related model. We also note that the sinusoidal temperature profile generated suggests that thermal integrated circuits with several thermal P-N junctions may be constructed, opening a way to create more complex thermal transistor circuits. A stationary principle is proposed for regions that violate the Fourier principle Jq.∇T ≤ 0, where Jq is the heat current vector and T the temperature.

  9. Reconstruction of interaction rate in Holographic dark energy

    Mukherjee, Ankan

    2016-01-01

    The present work is based on the holographic dark energy model with Hubble horizon as the infrared cut-off. The interaction rate between dark energy and dark matter has been reconstructed for two different parameterizations of the deceleration parameter. Observational constraints on the model parameters have been obtained by maximum likelihood analysis using the observational Hubble parameter data (OHD), type Ia supernova data (SNe), baryon acoustic oscillation data (BAO) and the distance prior of cosmic microwave background (CMB) namely the CMB shift parameter data (CMBShift). The nature of the dark energy equation of state parameter has also been studied for the present models. The dark energy equation of state shows a phantom nature at present. Different information criteria and the Bayesian evidence, which have been invoked in the context of model selection, show that the these two models are at close proximity of each other.

  10. Accurate nuclear radii and binding energies from a chiral interaction

    Ekstrom, A; Wendt, K A; Hagen, G; Papenbrock, T; Carlsson, B D; Forssen, C; Hjorth-Jensen, M; Navratil, P; Nazarewicz, W

    2015-01-01

    The accurate reproduction of nuclear radii and binding energies is a long-standing challenge in nuclear theory. To address this problem two-nucleon and three-nucleon forces from chiral effective field theory are optimized simultaneously to low-energy nucleon-nucleon scattering data, as well as binding energies and radii of few-nucleon systems and selected isotopes of carbon and oxygen. Coupled-cluster calculations based on this interaction, named NNLOsat, yield accurate binding energies and radii of nuclei up to 40Ca, and are consistent with the empirical saturation point of symmetric nuclear matter. In addition, the low-lying collective 3- states in 16O and 40Ca are described accurately, while spectra for selected p- and sd-shell nuclei are in reasonable agreement with experiment.

  11. Finite-size Energy of Non-interacting Fermi Gases

    Gebert, Martin, E-mail: gebert@math.lmu.de [ETH Zürich , Theoretische Physik (Switzerland)

    2015-12-15

    We study the asymptotics of the difference of the ground-state energies of two non-interacting N-particle Fermi gases in a finite volume of length L in the thermodynamic limit up to order 1/L. We are particularly interested in subdominant terms proportional to 1/L, called finite-size energy. In the nineties (Affleck, Nuc. Phys. B 58, 35–41 1997; Zagoskin and Affleck, J. Phys. A 30, 5743–5765 1997) claimed that the finite-size energy is related to the decay exponent occurring in Anderson’s orthogonality. We prove that the finite-size energy depends on the details of the thermodynamic limit and is therefore non-universal. Typically, it includes an additional linear term in the scattering phase shift.

  12. Finite-size Energy of Non-interacting Fermi Gases

    Gebert, Martin

    2015-12-01

    We study the asymptotics of the difference of the ground-state energies of two non-interacting N-particle Fermi gases in a finite volume of length L in the thermodynamic limit up to order 1/ L. We are particularly interested in subdominant terms proportional to 1/ L, called finite-size energy. In the nineties (Affleck, Nuc. Phys. B 58, 35-41 1997; Zagoskin and Affleck, J. Phys. A 30, 5743-5765 1997) claimed that the finite-size energy is related to the decay exponent occurring in Anderson's orthogonality. We prove that the finite-size energy depends on the details of the thermodynamic limit and is therefore non-universal. Typically, it includes an additional linear term in the scattering phase shift.

  13. Quintessence interacting dark energy from induced matter theory of gravity

    Reyes, L M

    2009-01-01

    In the context of the induced matter theory of gravity, we investigate the possibility of deriving a 4D quintessential scenario where an interaction between dark energy and dark matter is allowed, and the dark energy component is modeled by a minimally coupled scalar field. Regarding the Ponce de Leon metric, we found that it is possible to obtain such scenario on which the energy densities of dark matter and dark energy, are both depending of the fifth extra coordinate. We obtain that the 4D induced scalar potential for the quintessence scalar field, has the same algebraic form to the one found by Zimdahl and Pavon in the context of usual 4D cosmology.

  14. New holographic dark energy model with non-linear interaction

    Oliveros, A

    2014-01-01

    In this paper the cosmological evolution of a holographic dark energy model with a non-linear interaction between the dark energy and dark matter components in a FRW type flat universe is analysed. In this context, the deceleration parameter $q$ and the equation state $w_{\\Lambda}$ are obtained. We found that, as the square of the speed of sound remains positive, the model is stable under perturbations since early times; it also shows that the evolution of the matter and dark energy densities are of the same order for a long period of time, avoiding the so--called coincidence problem. We have also made the correspondence of the model with the dark energy densities and pressures for the quintessence and tachyon fields. From this correspondence we have reconstructed the potential of scalar fields and their dynamics.

  15. Antineutron and antiproton nuclear interactions at very low energies

    Friedman, E.

    2014-05-01

    Experimental annihilation cross sections of antineutrons and antiprotons at very low energies are compared. Features of Coulomb focusing are observed for pbar annihilation on protons. Direct comparisons for heavier targets are not straightforward due to lack of overlap between targets and energies of experimental results for pbar and nbar. Nevertheless, the annihilation cross sections for nbar on nuclei cannot be described by an optical potential that fits well all the available data on pbar interactions with nuclei. Comparisons made with the help of this potential reveal in the nbar data features similar to Coulomb focusing. Direct comparisons between nbar and pbar annihilations at very low energies would be possible when pbar cross sections are measured on the same targets and at the same energies as the available cross sections for nbar. Such measurements may be possible in the foreseeable future.

  16. Coarse-grained versus atomistic simulations: realistic interaction free energies for real proteins

    A. May; R. Pool; E. van Dijk; J. Bijlard; S. Abeln; J. Heringa; K.A. Feenstra

    2014-01-01

    MOTIVATION: To assess whether two proteins will interact under physiological conditions, information on the interaction free energy is needed. Statistical learning techniques and docking methods for predicting protein-protein interactions cannot quantitatively estimate binding free energies. Full at

  17. Interaction of Compliance and Voluntary Renewable Energy Markets

    Bird, L.; Lokey, E.

    2007-10-01

    In recent years, both compliance and voluntary markets have emerged to help support the development of renewable energy resources. Both of these markets are growing rapidly and today about half of U.S. states have RPS policies in place, with a number of these policies adopted in the last several years. In addition, many states have recently increased the stringency of their RPS policies. This paper examines key market interaction issues between compliance and voluntary renewable energy markets. It provides an overview of both the compliance and voluntary markets, addressing each market's history, purpose, size, scope, and benefits while addressing issues, including double counting.

  18. Investigation of migrant-polymer interaction in pharmaceutical packaging material using the linear interaction energy algorithm.

    Feenstra, Peter; Brunsteiner, Michael; Khinast, Johannes

    2014-10-01

    The interaction between drug products and polymeric packaging materials is an important topic in the pharmaceutical industry and often associated with high costs because of the required elaborative interaction studies. Therefore, a theoretical prediction of such interactions would be beneficial. Often, material parameters such as the octanol water partition coefficient are used to predict the partitioning of migrant molecules between a solvent and a polymeric packaging material. Here, we present the investigation of the partitioning of various migrant molecules between polymers and solvents using molecular dynamics simulations for the calculation of interaction energies. Our results show that the use of a model for the interaction between the migrant and the polymer at atomistic detail can yield significantly better results when predicting the polymer solvent partitioning than a model based on the octanol water partition coefficient.

  19. Simulations of structure formation in interacting dark energy cosmologies

    Baldi, Marco

    2009-01-01

    The evidence in favor of a dark energy component dominating the Universe, and driving its presently accelerated expansion, has progressively grown during the last decade of cosmological observations. If this dark energy is given by a dynamic scalar field, it may also have a direct interaction with other matter fields in the Universe, in particular with cold dark matter. Such interaction would imprint new features on the cosmological background evolution as well as on the growth of cosmic structure, like an additional long-range fifth-force between massive particles, or a variation in time of the dark matter particle mass. We review here the implementation of these new physical effects in the N-body code GADGET-2, and we discuss the outcomes of a series of high-resolution N-body simulations for a selected family of interacting dark energy models, as already presented in Baldi et al. [20]. We interestingly find, in contrast with previous claims, that the inner overdensity of dark matter halos decreases in these...

  20. Investigation of dark matter-dark energy interaction cosmological model

    Wang, J S

    2014-01-01

    In this paper, we test the dark matter-dark energy interacting cosmological model with a dynamic equation of state $w_{DE}(z)=w_{0}+w_{1}z/(1+z)$, using type Ia supernovae (SNe Ia), Hubble parameter data, baryonic acoustic oscillation (BAO) measurements, and the cosmic microwave background (CMB) observation. This interacting cosmological model has not been studied before. The best-fitted parameters with $1 \\sigma$ uncertainties are $\\delta=-0.022 \\pm 0.006$, $\\Omega_{DM}^{0}=0.213 \\pm 0.008$, $w_0 =-1.210 \\pm 0.033$ and $w_1=0.872 \\pm 0.072$ with $\\chi^2_{min}/dof = 0.990$. At the $1 \\sigma$ confidence level, we find $\\delta<0$, which means that the energy transfer prefers from dark matter to dark energy. We also find that the SNe Ia are in tension with the combination of CMB, BAO and Hubble parameter data. The evolution of $\\rho_{DM}/\\rho_{DE}$ indicates that this interacting model is a good approach to solve the coincidence problem, because the $\\rho_{DE}$ decrease with scale factor $a$. The transition r...

  1. Interacting realization of cosmological singularities with variable vacuum energy

    Chimento, Luis P

    2015-01-01

    We examine an interacting dark matter--variable vacuum energy model for a spatially flat Friedmann-Roberston-Walker spacetime, focusing on the appearance of cosmological singularities such as \\emph{big rip, big brake, big freeze}, and \\emph{ big separation} along with abrupt events (\\emph{infinite $\\gamma$- singularity} and \\emph{new w-singularity}) at late times. We introduce a phenomenological interaction which has a nonlinear dependence on the total energy density of the dark sector and its derivative, solve exactly the source equation for the model and find the energy density as function of the scale factor as well as the time dependence of the approximate scale factor in the neighborhood of the singularities. We describe the main characteristics of these singularities by exploring the type of interaction that makes them possible along with behavior of dark components near them. We apply the geometric Tipler and Kr\\'olak method for determining the fate of time-like geodesic curves around the singularities...

  2. Modelling interaction cross sections for intermediate and low energy ions

    Toburen, L.H.; Shinpaugh, J.L.; Justiniano, E.L.B

    2002-07-01

    When charged particles slow in tissue they undergo electron capture and loss processes than can have profound effects on subsequent interaction cross sections. Although a large amount of data exists for the interaction of bare charged particles with atoms and molecules, few experiments have been reported for these 'dressed' particles. Projectile electrons contribute to an impact-parameter-dependent screening of the projectile charge that precludes straightforward scaling of energy loss cross sections from those of bare charged particles. The objective of this work is to develop an analytical model for the energy-loss-dependent effects of screening on differential ionisation cross sections that can be used in track structure calculations for high LET ions. As a first step a model of differential ionisation cross sections for bare ions has been combined with a simple screening model to explore cross sections for intermediate and low energy dressed ions in collisions with atomic and molecular gas targets. The model is described briefly and preliminary results compared to measured electron energy spectra. (author)

  3. Modelling interaction cross sections for intermediate and low energy ions.

    Toburen, L H; Shinpaugh, J L; Justiniano, E L B

    2002-01-01

    When charged particles slow in tissue they undergo electron capture and loss processes that can have profound effects on subsequent interaction cross sections. Although a large amount of data exists for the interaction of bare charged particles with atoms and molecules, few experiments have been reported for these 'dressed' particles. Projectile electrons contribute to an impact-parameter-dependent screening of the projectile charge that precludes straightforward scaling of energy loss cross sections from those of bare charged particles. The objective of this work is to develop an analytical model for the energy-loss-dependent effects of screening on differential ionisation cross sections that can be used in track structure calculations for high LET ions. As a first step a model of differential ionisation cross sections for bare ions has been combined with a simple screening model to explore cross sections for intermediate and low energy dressed ions in collisions with atomic and molecular gas targets. The model is described briefly and preliminary results compared to measured ejected electron energy spectra.

  4. Soft particle production in very high energy hadron interactions

    Ebr, Jan; Nečesal, Petr; Ridky, Jan

    2017-04-01

    Indications of a discrepancy between simulations and data on the number of muons in cosmic ray (CR) showers exist over a large span of energies. We focus in particular on the excess of multi-muon bundles observed by the DELPHI detector at LEP and on the excess in the muon number in general reported by the Pierre Auger Observatory. Even though the primary CR energies relevant for these experiments differ by orders of magnitude, we can find a single mechanism which can simultaneously increase predicted muon counts for both, while not violating constraints from accelerators or from the longitudinal shower development as observed by the Pierre Auger Observatory. We present a brief motivation and describe a practical implementation of such a model, based on the addition of soft particles to interactions above a chosen energy threshold. Results of an extensive set of simulations show the behavior of this model in various parts of a simplified parameter space.

  5. Soft Particle Production in Very High Energy Hadron Interactions

    Ebr, Jan; Ridky, Jan

    2016-01-01

    Indications of a discrepancy between simulations and data on the number of muons in cosmic ray (CR) showers exist over a large span of energies. We focus in particular on the excess of multi-muon bundles observed by the DELPHI detector at LEP and on the excess in the muon number in general reported by the Pierre Auger Observatory. Even though the primary CR energies relevant for these experiments differ by orders of magnitude, we can find a single mechanism which can simultaneously increase predicted muon counts for both, while not violating constraints from accelerators or from the longitudinal shower development as observed by the Pierre Auger Observatory. We present a brief theoretical motivation and describe a practical implementation of such a model, based on the addition of soft particles to interactions above a chosen energy threshold. Results of an extensive set of simulations show the behavior of this model in various parts of a simplified parameter space.

  6. Schematic potential energy for interaction between isobutene and zeolite mordenite

    Garcia-Serrano, L A [Programa de Crudo Maya, IMP, AP 15-805, DF 07730 (Mexico); Flores-Sandoval, C A [Programa de Crudo Maya, IMP, AP 15-805, DF 07730 (Mexico); Zaragoza, I P [Programa de Ingenieria Molecular, IMP, AP 15-805, DF 07730 (Mexico)

    2004-06-09

    A schematic representation of the potential energy for the interaction between isobutene and H mordenite was presented by using eight different positions (P1-P8) of C{sub 1} or C{sub 2} atoms located in front of the acid hydrogen (H{sup +}). In all cases a {pi} complex was formed yielding different values of the adsorption energy. In some cases of the adsorption point in P1-P8 the frontier orbitals are shown. The P8 position exhibits the highest value obtained for the adsorption energy, where the C{sub 1} atom is in front of the H{sup +}. Calculations were of all electron type employing HF/6-31G**.

  7. Multiple scattering of low energy ions in matter: Influence of energy loss and interaction potential

    Mekhtiche, A. [Laboratoire SNIRM, Faculté de Physique, Université des Sciences et de la Technologie Houari Boumediene (USTHB), BP 32 El Alia, Bab Ezzouar, Algiers (Algeria); Faculté des Sciences et de la Technologie, Université Yahia Farès de Médéa (Algeria); Khalal-Kouache, K., E-mail: kkouache@yahoo.fr [Laboratoire SNIRM, Faculté de Physique, Université des Sciences et de la Technologie Houari Boumediene (USTHB), BP 32 El Alia, Bab Ezzouar, Algiers (Algeria)

    2015-07-01

    In this paper, the effect of inelastic energy loss and interaction potential on transmitted ions at low energy is studied. For this purpose, angular distributions of slow He{sup +} ions transmitted through thin Ag films are calculated using the theory of multiple scattering. Thin films (20–50 Å at 2 keV and 50–200 Å at 10 keV) are considered so that the total path length of transmitted ions can be approximated by the value of the target thickness in this calculation. The corresponding values of the relative energy loss ΔE/E are comprised between 0.04 and 0.17. We show that even if low values of the thickness are considered, the total energy loss of ions in the target should be included in the calculation. These calculated angular distributions are also influenced by the potential used to describe the interaction between the incident ion and the target atom.

  8. Combining climate and energy policies: synergies or antagonism? Modeling interactions with energy efficiency instruments

    Lecuyer, Oskar [EDF R and D - Efese, 1 av du General de Gaulle, 92141 Clamart (France)] [CIRED, 45 bis av de la Belle-Gabrielle, 94736 Nogent-sur-Marne (France); Bibas, Ruben [CIRED, 45 bis av de la Belle-Gabrielle, 94736 Nogent-sur-Marne (France)

    2012-01-15

    In addition to the already present Climate and Energy package, the European Union (EU) plans to include a binding target to reduce energy consumption. We analyze the rationales the EU invokes to justify such an overlapping and develop a minimal common framework to study interactions arising from the combination of instruments reducing emissions, promoting renewable energy (RE) production and reducing energy demand through energy efficiency (EE) investments. We find that although all instruments tend to reduce GHG emissions and although a price on carbon tends also to give the right incentives for RE and EE, the combination of more than one instrument leads to significant antagonisms regarding major objectives of the policy package. The model allows to show in a single framework and to quantify the antagonistic effects of the joint promotion of RE and EE. We also show and quantify the effects of this joint promotion on ETS permit price, on wholesale market price and on energy production levels. (authors)

  9. Isotopic effects on non-linearity, molecular radius and intermolecular free length

    Ranjan Dey; Arvind K Singh; N K Soni; B S Bisht; J D Pandey

    2006-08-01

    Computation of non-linearity parameter (/), molecular radius (rm) and intermolecular free length (f) for H2O, C6H6, C6H12, CH3OH, C2H5OH and their deuterium-substituted compounds have been carried out at four different temperatures, viz., 293.15, 303.15, 313.15 and 323.15 K. The aim of the investigation is an attempt to study the isotopic effects on the non-linearity parameter and the physicochemical properties of the liquids, which in turn has been used to study their effect on the intermolecular interactions produced thereof.

  10. Study of Pair and many-body interactions in rare-gas halide atom clusters using negative ion zero electron kinetic energy (ZEKE) and threshold photodetachment spectroscopy

    Yourshaw, Ivan [Univ. of California, Berkeley, CA (United States)

    1998-07-09

    The diatomic halogen atom-rare gas diatomic complexes KrBr-, XeBr-, and KrCl- are studied in this work by zero electron kinetic energy (ZEKE) spectroscopy in order to characterize the weak intermolecular diatomic potentials of these species. Also, the ZEKE and threshold photodetachment spectra of the polyatomic clusters ArnBr- (n = 2-9) and ArnI- (n = 2-19) are studied to obtain information about the non-additive effects on the interactions among the atoms. This work is part of an ongoing effort to characterize the pair and many-body potentials of the complete series of rare gas halide clusters. In these studies we obtain information about both the anionic and neutral clusters.

  11. In-medium nuclear interactions of low-energy hadrons

    Friedman, E.; Gal, A.

    2007-11-01

    Exotic atoms provide a unique laboratory for studying strong interactions and nuclear medium effects at zero kinetic energy. Experimental and theoretical developments of the last decade in the study of exotic atoms and some related low-energy reactions are reviewed. The exotic atoms considered are of π-,K-,pbar,Σ-, and also the so far unobserved Ξ- atoms. The analysis of these atomic systems consists of fitting density-dependent optical potentials Vopt=t(ρ)ρ to comprehensive sets of data of strong-interaction level shifts, widths and yields across the periodic table. These provide information on the in-medium hadron-nucleon t matrix t(ρ) over a wide range of densities up to central nuclear densities. For pions, the review focuses on the extraction of the πN in-medium s-wave interaction from pionic atoms, which include also the deeply bound π- atomic states recently observed at GSI in isotopes of Sn and Pb. Also included are recent measurements at PSI of elastic scattering of π± on Si, Ca, Ni and Zr at 21.5 MeV. The experimental results are analyzed in the context of chirally motivated π-nuclear potentials, and the evidence for partial restoration of chiral symmetry in dense nuclear matter is critically discussed. For antikaons, we review the evidence from K- atoms, and also from low-energy K-p scattering and reaction data for and against a deepKbar-nucleus potential of 150-200 MeV attraction at nuclear matter density. The case for relatively narrow deeply bound K-atomic states is made, essentially independent of the potential-depth issue. Recent experimental suggestions from KEK and DA ΦNE (Frascati) for signals of Kbar-nuclear deeply bound states are reviewed, and dynamical models for calculating binding energies and widths of Kbar- nuclear states are discussed. For kaons we review the evidence, from K+ total and reaction cross section measurements at the AGS (BNL) on Li, C, Si and Ca at plab=500-700 MeV/c, for significant absorptivity of t

  12. Experimental Summary: Very High Energy Cosmic Rays and their Interactions

    Kampert Karl-Heinz

    2013-06-01

    Full Text Available The XVII International Symposium on Very High Energy Cosmic Ray Interactions, held in August of 2012 in Berlin, was the first one in the history of the Symposium,where a plethora of high precision LHC data with relevance for cosmic ray physics was presented. This report aims at giving a brief summary of those measurements andit discusses their relevance for observations of high energy cosmic rays. Enormous progress has been made also in air shower observations and in direct measurements of cosmic rays, exhibiting many more structure in the cosmic ray energy spectrum than just a simple power law with a knee and an ankle. At the highest energy, the flux suppression may not be dominated by the GZK-effect but by the limiting energy of a nearby source or source population. New projects and application of new technologies promise further advances also in the near future. We shall discuss the experimental and theoretical progress in the field and its prospects for coming years.

  13. Low-energy Antikaon Interaction with Nuclei: The AMADEUS Challenge

    Marton, Johann; Bellotti, Giovanni; Berucci, Carolina; Bosnar, Dimitri; Bragadireanu, Mario; Curceanu, Catalina; Clozza, Alberto; Cargnelli, Michael; Butt, Aslan; Del Grande, Raffaele; Fabbietti, Laura; Fiorini, Carlo; Ghio, Francesco; Guaraldo, Carlo; Iliescu, Mihai; Sandri, Paolo Levi; Pietreanu, Dorel; Piscicchia, Kristian; Vidal, Antonio Romero; Scordo, Alessandro; Shi, Hexi; Sirghi, Diana; Sirghi, Florin; Tucakovic, Ivana; Doce, Oton Vazquez; Widmann, Eberhard; Zmeskal, Johann

    2016-01-01

    The low-energy strong interaction of antikaons (K-) with nuclei has many facets and rep- resents a lively and challenging research ?eld. It is interconnected to the peculiar role of strangeness, since the strange quark is rather light, but still much heavier than the up and down quarks. Thus, when strangeness is involved one has to deal with spontaneous and explicit symmetry breaking in QCD. It is well known that the antikaon interaction with nucleons is attractive, but how strong ? Is the interaction strong enough to bind nucleons to form kaonic nuclei and, if so, what are the properties (binding energy, decay width)? There are controversial indications for such bound states and new results are expected to come soon. The existence of antikaon mediated bound states might have important consequences since it would open the possibility for the formation of cold baryonic matter of high density which might have a severe impact in astrophysics for the understanding of the composi- tion of compact (neutron) stars. ...

  14. Intermolecular-charge-transfer-induced fluorescence quenching in protic solvent

    Lin, Tao; Liu, Xiaojun; Lou, Zhidong; Hou, Yanbing; Teng, Feng

    2016-11-01

    The fluorescence quenching of fluorenone in protic solvent has been extensively investigated, and the intermolecular hydrogen bond was found to play a crucial role. Unfortunately, the mechanism at atomic level is still not clear. In the present work, we theoretically put forward the charge transfer along the hydrogen bond in the excited states. The vertical excitation energies of the fluorenone-methanol complex as well as the potential energy profiles and surfaces of the vertical excited states and charge transfer states were calculated by using the ab initio electronic-structure methods. The photochemical reactions occurring in the diverse charge transfer states were compared and their decisiveness to the fluorescence quenching was discussed in the paper.

  15. The inclusion of electron correlation in intermolecular potentials: Applications to the formamide dimer and liquid formamide

    Brdarski, S.; Åstrand, P.-O.; Karlström, G.

    2000-01-01

    are rescaled to get the correct molecular properties at the MP2 level. The potential minimum for the cyclic dimer of formamide is -17.50 kcal/mol with the MP2-scaled properties and is significantly lower than other potentials give. Two intermolecular potentials are constructed and used in subsequent molecular...... dynamics simulations: one with the regular NEMO potential and the other with the rescaled MP2 properties. A damping of the electrostatic field at short intermolecular distances is included in the present NEMO model. The average energies for liquid formamide are lower for the MP2-scaled model...

  16. AIC, BIC, Bayesian evidence against the interacting dark energy model

    Szydlowski, Marek [Jagiellonian University, Astronomical Observatory, Krakow (Poland); Jagiellonian University, Mark Kac Complex Systems Research Centre, Krakow (Poland); Krawiec, Adam [Jagiellonian University, Institute of Economics, Finance and Management, Krakow (Poland); Jagiellonian University, Mark Kac Complex Systems Research Centre, Krakow (Poland); Kurek, Aleksandra [Jagiellonian University, Astronomical Observatory, Krakow (Poland); Kamionka, Michal [University of Wroclaw, Astronomical Institute, Wroclaw (Poland)

    2015-01-01

    Recent astronomical observations have indicated that the Universe is in a phase of accelerated expansion. While there are many cosmological models which try to explain this phenomenon, we focus on the interacting ΛCDM model where an interaction between the dark energy and dark matter sectors takes place. This model is compared to its simpler alternative - the ΛCDM model. To choose between these models the likelihood ratio test was applied as well as the model comparison methods (employing Occam's principle): the Akaike information criterion (AIC), the Bayesian information criterion (BIC) and the Bayesian evidence. Using the current astronomical data: type Ia supernova (Union2.1), h(z), baryon acoustic oscillation, the Alcock- Paczynski test, and the cosmic microwave background data, we evaluated both models. The analyses based on the AIC indicated that there is less support for the interacting ΛCDM model when compared to the ΛCDM model, while those based on the BIC indicated that there is strong evidence against it in favor of the ΛCDM model. Given the weak or almost non-existing support for the interacting ΛCDM model and bearing in mind Occam's razor we are inclined to reject this model. (orig.)

  17. AIC, BIC, Bayesian evidence against the interacting dark energy model

    Szydłowski, Marek, E-mail: marek.szydlowski@uj.edu.pl [Astronomical Observatory, Jagiellonian University, Orla 171, 30-244, Kraków (Poland); Mark Kac Complex Systems Research Centre, Jagiellonian University, Reymonta 4, 30-059, Kraków (Poland); Krawiec, Adam, E-mail: adam.krawiec@uj.edu.pl [Institute of Economics, Finance and Management, Jagiellonian University, Łojasiewicza 4, 30-348, Kraków (Poland); Mark Kac Complex Systems Research Centre, Jagiellonian University, Reymonta 4, 30-059, Kraków (Poland); Kurek, Aleksandra, E-mail: alex@oa.uj.edu.pl [Astronomical Observatory, Jagiellonian University, Orla 171, 30-244, Kraków (Poland); Kamionka, Michał, E-mail: kamionka@astro.uni.wroc.pl [Astronomical Institute, University of Wrocław, ul. Kopernika 11, 51-622, Wrocław (Poland)

    2015-01-14

    Recent astronomical observations have indicated that the Universe is in a phase of accelerated expansion. While there are many cosmological models which try to explain this phenomenon, we focus on the interacting ΛCDM model where an interaction between the dark energy and dark matter sectors takes place. This model is compared to its simpler alternative—the ΛCDM model. To choose between these models the likelihood ratio test was applied as well as the model comparison methods (employing Occam’s principle): the Akaike information criterion (AIC), the Bayesian information criterion (BIC) and the Bayesian evidence. Using the current astronomical data: type Ia supernova (Union2.1), h(z), baryon acoustic oscillation, the Alcock–Paczynski test, and the cosmic microwave background data, we evaluated both models. The analyses based on the AIC indicated that there is less support for the interacting ΛCDM model when compared to the ΛCDM model, while those based on the BIC indicated that there is strong evidence against it in favor of the ΛCDM model. Given the weak or almost non-existing support for the interacting ΛCDM model and bearing in mind Occam’s razor we are inclined to reject this model.

  18. Cosmological evolution of interacting dark energy in Lorentz violation

    Zen, Freddy P; Gunara, Bobby E; Triyanta,; Purwanto, A

    2008-01-01

    The cosmological evolution of an interacting scalar field model in which the scalar field has its interaction with dark matter, radiation, and baryon via Lorentz violation is investigated. We propose a model of interaction through the effective coupling parameter, $\\bar{\\beta}$, $Q_m = - \\dot{\\bar{\\beta}}\\rho_m/\\bar{\\beta}$. We apply the dynamical systems to study the linear dynamics of an interacting model and show that the dynamics is completely determined by only two parameters $\\lambda_1$ and $\\lambda_2$. We determine all critical points and study their stability. By choosing the values of $\\lambda_1$ and $\\lambda_2$, we show the numerical solution for different interesting cases. There exists the sequence of radiation, dark matter, and scalar field dark energy but the baryon is sub dominant. The model allows the possible of the universe in the phantom phase with the constant potential. We also find that the vacuum expectation value of the vector field determines the time variations in the gravitational c...

  19. Emergent dark energy via decoherence in quantum interactions

    Altamirano, Natacha; Khosla, Kiran; Mann, Robert B; Milburn, Gerard

    2016-01-01

    Much effort has been devoted into understanding the quantum mechanical properties of gravitational interactions. Here we explore the recent suggestion that gravitational interactions are a fundamental classical channel that is described by continuous quantum measurements and feedforward (CQMF). Specifically, we investigate the possibility that some properties of our universe, modeled using a Friedman-Robertson-Walker metric, can emerge from CQMF by introducing an underlying quantum system for the dynamical variables, avoiding well known difficulties in trying to quantize the spacetime itself. We show that the quantum decoherence necessary in such a measurement model manifests itself as a dark energy fluid that fills the spacetime and whose equation of state asymptotically oscillates around the value $w=-1/3$, regardless of the spatial curvature, which provides the bound between accelerating and decelerating expanding FRW cosmologies.

  20. On the K^+D Interaction at Low Energies

    Tarasov, V E; Kudryavtsev, A E; Weinberg, V M

    2007-01-01

    The Kd reactions are considered in the impulse approximation with NN final-state interactions (NN FSI) taken into account. The realistic parameters for the KN phase shifts are used. The "quasi-elastic" energy region, in which the elementary KN interaction is predominantly elastic, is considered. The theoretical predictions are compared with the data on the K^+d->K^+pn, K^+d->K^0pp, K^+d->K^+d and K^+d total cross sections. The NN FSI effect in the reaction K^+d->K^+pn has been found to be large. The predictions for the Kd cross sections are also given for slow kaons, produced from phi(1020) decays, as the functions of the isoscalar KN scattering length a_0. These predictions can be used to extract the value of a_0 from the data.

  1. A low-$z$ test for interacting dark energy

    Goncalves, R S; Alcaniz, J S

    2015-01-01

    A non-minimal coupling between the dark matter and dark energy components may offer a way of solving the so-called coincidence problem. In this paper we propose a low-$z$ test for such hypothesis using measurements of the gas mass fraction $f_{\\rm{gas}}$ in relaxed and massive galaxy clusters. The test applies to any model whose dilution of dark matter is modified with respect to the standard $a^{-3}$ scaling, as usual in interacting models, where $a$ is the cosmological scale factor. We apply the test to current $f_{\\rm{gas}}$ data and perform Monte Carlo simulations to forecast the necessary improvements in number and accuracy of upcoming observations to detect a possible interaction in the cosmological dark sector. Our results show that improvements in the present relative error $\\sigma_{\\rm{gas}}/f_{\\rm{gas}}$ are more effective to achieve this goal than an increase in the size of the $f_{\\rm{gas}}$ sample.

  2. New interactions in the dark sector mediated by dark energy

    Brookfield, A W; Hall, L M H

    2007-01-01

    Cosmological observations have revealed the existence of a dark matter sector, which is commonly assumed to be made up of one particle species only. However, this sector might be more complicated than we currently believe: there might be more than one dark matter species (for example two components of cold dark matter or a mixture of hot and cold dark matter) and there may be new interactions between these particles. In this paper we study the possibility of multiple dark matter species and interactions mediated by a dark energy field. We study both the background and the perturbation evolution in these scenarios. We find that the background evolution of a system of multiple dark matter particles (with constant couplings) mimics a single fluid with a time-varying coupling parameter. However, this is no longer true on the perturbative level. We study the case of attractive and repulsive forces as well as a mixture of cold and hot dark matter particles.

  3. Effects of symmetry energy and momentum dependent interaction on low-energy reaction mechanisms

    Zheng H.

    2016-01-01

    Full Text Available We study the dipole response associated with the Pygmy Dipole Resonance (PDR and the Isovector Giant Dipole Resonance (IVGDR, in connection with specific properties of the nuclear effective interaction (symmetry energy and momentum dependence, in the neutron-rich systems 68Ni, 132Sn and 208Pb. We perform our investigation within a microscopic transport model based on the Landau-Vlasov kinetic equation.We observe that the peak energies of PDR and IVGDR are shifted to higher values when employing momentum dependent interactions, with respect to the results obtained neglecting momentum dependence. The calculated energies are close to the experimental values and similar to the results obtained in Hartree-Fock (HF with Random Phase Approximation (RPA calculations.

  4. Effects of symmetry energy and momentum dependent interaction on low-energy reaction mechanisms

    Zheng, H; Baran, V; Burrello, S

    2015-01-01

    We study the dipole response associated with the Pygmy Dipole Resonance (PDR) and the Isovector Giant Dipole Resonance (IVGDR), in connection with specific properties of the nuclear effective interaction (symmetry energy and momentum dependence), in the neutron-rich systems $^{68}$Ni, $^{132}$Sn and $^{208}$Pb. We perform our investigation within a microscopic transport model based on the Landau-Vlasov kinetic equation. We observe that the peak energies of PDR and IVGDR are shifted to higher values when employing momentum dependent interactions, with respect to the results obtained neglecting momentum dependence. The calculated energies are close to the experimental values and similar to the results obtained in Hartree-Fock (HF) with Random Phase Approximation (RPA) calculations.

  5. Interacting dark energy collapse with matter components separation

    Delliou, Morgan Le

    2012-01-01

    We use the spherical collapse model of structure formation to investigate the separation in the collapse of uncoupled matter (including dark matter and baryons) and coupled dark matter in an interacting dark energy scenario. Following the usual assumption of a single radius of collapse for all species, we show that we only need to evolve the uncoupled matter sector to obtain the evolution for all matter components. This gives us more information on the collapse with a simplified set of evolution equations compared with the usual approaches. We then apply these results to five quintessence potentials and show how we can discriminate between different quintessence models.

  6. Interacting dark energy collapse with matter components separation

    Delliou, M. Le [Departamento de Física Matemática, Instituto de Física, Universidade de São Paulo, CP 66.318 — 05314-970, São Paulo, SP (Brazil); Barreiro, T., E-mail: delliou@cii.fc.ul.pt, E-mail: tmbarreiro@ulusofona.pt [Departamento de Matemática da FFMCC, Universidade Lusófona de Humanidades e Tecnologias, Campo Grande, 376 — 1749-024 Lisboa (Portugal)

    2013-02-01

    We use the spherical collapse model of structure formation to investigate the separation in the collapse of uncoupled matter (essentially baryons) and coupled dark matter in an interacting dark energy scenario. Following the usual assumption of a single radius of collapse for all species, we show that we only need to evolve the uncoupled matter sector to obtain the evolution for all matter components. This gives us more information on the collapse with a simplified set of evolution equations compared with the usual approaches. We then apply these results to four quintessence potentials and show how we can discriminate between different quintessence models.

  7. Low-energy antinucleon-nucleus interaction revisited

    Friedman, E.

    2015-08-01

    Annihilation cross sections of antiprotons and antineutrons on the proton between 50 and 400 MeV/c show Coulomb focusing below 200 MeV/c and almost no charge-dependence above 200 MeV/c. Similar comparisons for heavier targets are not possible for lack of overlap between nuclear targets studied with and beams. Interpolating between -nucleus annihilation cross sections with the help of an optical potential to compare with -nucleus annihilation cross sections reveal unexpected features of Coulomb interactions in the latter. Direct comparisons between -nucleus and -nucleus annihilations at very low energies could be possible if cross sections are measured on the same targets and at the same energies as the available cross sections for . Such measurements may be feasible in the foreseeable future.

  8. Evaluation of intermolecular forces in a circulating system.

    Guo, Qiuquan; Liu, Mei; Yang, Jun

    2011-11-01

    Intercellular interactions, which are mediated by a variety of complex intercellular molecules through the processes of formation and dissociation of molecular bonds, play a critical role in regulating cellular functions in biological systems. Various approaches are applied to evaluate intercellular or molecular bonding forces. To quantify the intermolecular interaction forces, flow chamber has become a meaningful technique as it can ultimately mimic the cellular microenvironment in vivo under physiological flow conditions. Hydrodynamic forces are usually used to predict the intercellular forces down to the single molecular level. However, results show that only using hydrodynamic force will overestimate up to 30% of the receptor-ligand strength when the non-specific forces such as Derjaguin-Landau-Verway-Overbeek (DLVO) forces become un-neglected. Due to the nature of high ion concentration in the physiological condition, electrostatic force is largely screened which will cause DLVO force unbalanced. In this study, we propose to take account of the DLVO force, including van der Waals (VDW) force and electrostatic force, to predict the intermolecular forces of a cell doublet and cell-substrate model in a circulating system. Results also show that the DLVO force has a nonlinear effect as the cell-cell or cell-substrate distance changes. In addition, we used the framework of high accuracy hydrodynamic theories proved in colloidal systems. It is concluded that DLVO force could not be ignored in quantitative studies of molecular interaction forces in circulating system. More accurate prediction of intercellular forces needs to take account of both hydrodynamic force and DLVO force.

  9. Modified Chaplygin gas as an interacting holographic dark energy model

    2010-01-01

    The modified Chaplygin gas (MCG) as an interacting model of holographic dark energy in which dark energy and dark matter are coupled together is investigated in this paper. Concretely, by studying the evolutions of related cosmological quantities such as density parameter Ω, equation of state w, deceleration parameter q and transition redshift zT, we find the evolution of the universe is from deceleration to acceleration, their present values are consistent with the latest observations, and the equation of state of holographic dark energy can cross the phantom divide w = -1. Furthermore, we put emphasis upon the geometrical diagnostics for our model, i.e., the statefinder and Om diagnostics. By illustrating the evolutionary trajectories in r - s, r - q, w -w and Om planes, we find that the holographic constant c and the coupling constant b play very important roles in the holographic dark energy (HDE) model. In addition, we also plot the LCDM horizontal lines in Om diagrams, and show the discrimination between the HDE and LCDM models.

  10. Altering intra- to inter-molecular hydrogen bonding by dimethylsulfoxide: A TDDFT study of charge transfer for coumarin 343

    Liu, Xiaochun; Yin, Hang; Li, Hui; Shi, Ying

    2017-04-01

    DFT and TDDFT methods were carried out to investigate the influences of intramolecular and intermolecular hydrogen bonding on excited state charge transfer for coumarin 343 (C343). Intramolecular hydrogen bonding is formed between carboxylic acid group and carbonyl group in C343 monomer. However, in dimethylsulfoxide (DMSO) solution, DMSO 'opens up' the intramolecular hydrogen bonding and forms solute-solvent intermolecular hydrogen bonded C343-DMSO complex. Analysis of frontier molecular orbitals reveals that intramolecular charge transfer (ICT) occurs in the first excited state both for C343 monomer and complex. The results of optimized geometric structures indicate that the intramolecular hydrogen bonding interaction is strengthened while the intermolecular hydrogen bonding is weakened in excited state, which is confirmed again by monitoring the shifts of characteristic peaks of infrared spectra. We demonstrated that DMSO solvent can not only break the intramolecular hydrogen bonding to form intermolecular hydrogen bonding with C343 but also alter the mechanism of excited state hydrogen bonding strengthening.

  11. Simulations of the THz spectrum of liquid water incorporating the effects of intermolecular charge fluxes through hydrogen bonds

    Torii, Hajime, E-mail: torii.hajime@shizuoka.ac.jp [Department of Chemistry, Faculty of Education, and Department of Optoelectronics and Nanostructure Science, Graduate School of Science and Technology, Shizuoka University, 836 Ohya, Shizuoka 422-8529 (Japan)

    2015-12-31

    The intensity of the band at ∼200 cm{sup −1} (∼6 THz) in the Terahertz spectrum of liquid water mainly arises from the modulations of the extent of intermolecular charge transfer through hydrogen bonds, called intermolecular charge fluxes, occurring upon molecular translations along the O…H hydrogen bonds. To obtain reasonable spectral profiles from simulations, it is necessary to effectively incorporate the effects of those intermolecular charge fluxes, but apparently it is not possible by simple classical molecular dynamics simulations with fixed atomic partial charges even if they are amended by molecular induced dipoles due to intermolecular electrostatic interactions. The present paper shows how we can do reasonably correct spectral simulations, without resorting to fully ab initio molecular dynamics.

  12. Strong interactions and electromagnetism in low-energy hadron physics

    Kubis, B.

    2002-10-01

    In the present work, we study various aspects of the entanglement of the strong and electromagnetic interactions as it is manifest in low-energy hadron physics. In the framework of chiral perturbation theory, two aspects are investigated: the test of the structure of baryons as probed by external electromagnetic currents, and the modification of reactions mediated by the strong interactions in the presence of internal (virtual) photons. In the first part of this work, we study the electromagnetic form factors of nucleons and the ground state baryon octet, as well as strangeness form factors of the nucleon. Emphasis is put on the comparison of a new relativistic scheme for the calculation of loop diagrams to the heavy-baryon formalism, and on the convergence of higher-order corrections in both schemes. The new scheme is shown to yield both a phenomenologically more successful description of the data and better convergence behaviour. In the second part, we study isospin violation in pion-kaon scattering as mediated by virtual photon effects and the light quark mass difference. This investigation is of particular importance for the extraction of scattering lengths from measurements of lifetime and energy levels in pion-kaon atoms. The isospin breaking corrections are shown to be small and sufficiently well under control. (orig.)

  13. Coupled effects of substrate adhesion and intermolecular forces on polymer thin film glass-transition behavior.

    Xia, Wenjie; Keten, Sinan

    2013-10-15

    Intermolecular noncovalent forces between polymer chains influence the mobility and glass-transition temperature (Tg), where weaker interchain interactions, all else being the same, typically results in lower bulk polymer Tg. Using molecular dynamics simulations, here we show that this relation can become invalid for supported ultrathin films when the substrate-polymer interaction is extremely strong and the polymer-polymer interactions are much weaker. This contrasting trend is found to be due to a more pronounced substrate-induced appreciation of the film Tg for polymers with weaker intermolecular interactions and low bulk Tg. We show that optimizing this coupling between substrate adhesion and bulk Tg maximizes thin film Tg, paving the way for tuning film properties through interface nanoengineering.

  14. Search for Quarks in High-Energy Neutrino Interactions

    2002-01-01

    This experiment is a search for quarks produced in high energy neutrino interactions. Neutrino interactions take place in a 23-ton lead target and are recognized by one or more particles crossing the counter hodoscopes S1 and S2, together with the absence of an incident particle signal in the initial veto counter V^0.\\\\ \\\\ The lead is viewed by an avalanche chamber to measure the specific ionization of the charged secondaries produced in the @n-interaction with high accuracy even in jet-like events, and by a series of two pairs of scintillation counter hodoscopes (ST1, ST2). The latter provide time-of-flight measurements and dE/dx measurements for a fast analysis in low and medium multiplicity provide a trigger for the chamber. \\\\ \\\\ In order to reduce the background in the set-up, very low momentum particles (mainly due to cascading processes in the target) are separated out by a @= 1 T.m magnet placed behind the target. \\\\ \\\\ A system of wire chambers W1, W2, which register both the position and the time at...

  15. Nano-spectroscopic imaging of intermolecular structure, coupling and dynamics

    Pollard, Benjamin; Hinrichs, Karsten; Raschke, Markus B

    2013-01-01

    Molecular self-assembly, the function of biomembranes, and the performance of organic solar cells rely on molecular interactions on the nanoscale. The understanding and design of such intrinsic or engineered heterogeneous functional soft matter has long been impeded by a lack of spectroscopic tools with sufficient nanometer spatial resolution, attomolar sensitivity, and intermolecular spectroscopic specificity. We implement vibrational scattering-scanning near-field optical microscopy ($s$-SNOM) in a multi-spectral modality with unprecedented spectral precision to investigate the structure-function relationship in nano-phase separated block-copolymers. We use a vibrational resonance as a sensitive reporter of the local chemical environment and resolve, with few nanometer spatial resolution and 0.2 cm$^{-1}$ spectral precision, spectral Stark shifts and line broadening correlated with molecular-scale morphologies. By creating images of solvatochromic vibrational shifts we discriminate local variations in elect...

  16. Low energy charged particles interacting with amorphous solid water layers

    Horowitz, Yonatan; Asscher, Micha [Institute of Chemistry, Hebrew University of Jerusalem, Edmund J. Safra Campus, Givat-Ram, Jerusalem 91904 (Israel)

    2012-04-07

    The interaction of charged particles with condensed water films has been studied extensively in recent years due to its importance in biological systems, ecology as well as interstellar processes. We have studied low energy electrons (3-25 eV) and positive argon ions (55 eV) charging effects on amorphous solid water (ASW) and ice films, 120-1080 ML thick, deposited on ruthenium single crystal under ultrahigh vacuum conditions. Charging the ASW films by both electrons and positive argon ions has been measured using a Kelvin probe for contact potential difference (CPD) detection and found to obey plate capacitor physics. The incoming electrons kinetic energy has defined the maximum measurable CPD values by retarding further impinging electrons. L-defects (shallow traps) are suggested to be populated by the penetrating electrons and stabilize them. Low energy electron transmission measurements (currents of 0.4-1.5 {mu}A) have shown that the maximal and stable CPD values were obtained only after a relatively slow change has been completed within the ASW structure. Once the film has been stabilized, the spontaneous discharge was measured over a period of several hours at 103 {+-} 2 K. Finally, UV laser photo-emission study of the charged films has suggested that the negative charges tend to reside primarily at the ASW-vacuum interface, in good agreement with the known behavior of charged water clusters.

  17. Low energy charged particles interacting with amorphous solid water layers

    Horowitz, Yonatan; Asscher, Micha

    2012-04-01

    The interaction of charged particles with condensed water films has been studied extensively in recent years due to its importance in biological systems, ecology as well as interstellar processes. We have studied low energy electrons (3-25 eV) and positive argon ions (55 eV) charging effects on amorphous solid water (ASW) and ice films, 120-1080 ML thick, deposited on ruthenium single crystal under ultrahigh vacuum conditions. Charging the ASW films by both electrons and positive argon ions has been measured using a Kelvin probe for contact potential difference (CPD) detection and found to obey plate capacitor physics. The incoming electrons kinetic energy has defined the maximum measurable CPD values by retarding further impinging electrons. L-defects (shallow traps) are suggested to be populated by the penetrating electrons and stabilize them. Low energy electron transmission measurements (currents of 0.4-1.5 μA) have shown that the maximal and stable CPD values were obtained only after a relatively slow change has been completed within the ASW structure. Once the film has been stabilized, the spontaneous discharge was measured over a period of several hours at 103 ± 2 K. Finally, UV laser photo-emission study of the charged films has suggested that the negative charges tend to reside primarily at the ASW-vacuum interface, in good agreement with the known behavior of charged water clusters.

  18. Intermolecular forces in spread phospholipid monolayers at oil/water interfaces.

    Mingins, James; Pethica, Brian A

    2004-08-31

    The lateral intermolecular forces between phospholipids are of particular relevance to the behavior of biomembranes, and have been approached via studies of monolayer isotherms at aqueous interfaces, mostly restricted to air/water (A/W) systems. For thermodynamic properties, the oil/water (O/W) interface has major advantages but is experimentally more difficult and less studied. A comprehensive reanalysis of the available thermodynamic data on spread monolayers of phosphatidyl cholines (PC) and phosphatidyl ethanolamines (PE) at O/W interfaces is conducted to identify the secure key features that will underpin further development of molecular models. Relevant recourse is made to isotherms of single-chain molecules and of mixed monolayers to identify the contributions of chain-chain interactions and interionic forces. The emphasis is on the properties of the phase transitions for a range of oil phases. Apparent published discrepancies in thermodynamic properties are resolved and substantial agreement emerges on the main features of these phospholipid monolayer systems. In compression to low areas, the forces between the zwitterions of like phospholipids are repulsive. The molecular model for phospholipid headgroup interactions developed by Stigter et al. accounts well for the virial coefficients in expanded phospholipid O/W monolayers. Inclusion of the changes in configuration and orientation of the zwitterion headgroups on compression, which are indicated by the surface potentials in the phase transition region, and inclusion of the energy of chain demixing from the oil phase will be required for molecular modeling of the phase transitions.

  19. Investigations of the intermolecular forces between RDX and polyethylene by force-distance spectroscopy and molecular dynamics simulations.

    Taylor, D E; Strawhecker, K E; Shanholtz, E R; Sorescu, D C; Sausa, R C

    2014-07-10

    The development of novel nanoenergetic materials with enhanced bulk properties requires an understanding of the intermolecular interactions occurring between molecular components. We investigate the surface interactions between 1,3,5-trinitro-1,3,5-triazacyclohexane (RDX) and polyethylene (PE) crystals on the basis of combined use of molecular dynamics (MD) simulations and force-distance spectroscopy, in conjunction with Lifshitz macroscopic theory of van der Waals forces between continuous materials. The binding energy in the RDX-PE system depends both on the degree of PE crystallinity and on the RDX crystal face. Our MD simulations yield binding energies of approximately 132 and 120 mJ/m(2) for 100% amorphous and 100% crystalline PE on RDX (210), respectively. The average value is about 36% greater than our experimental value of 81 ± 15 mJ/m(2) for PE (∼48% amorphous) on RDX (210). By comparison, Liftshitz theory predicts a value of about 79 mJ/m(2) for PE interacting with RDX. Our MD simulations also predict larger binding energies for both amorphous and crystalline PE on RDX (210) compared to the RDX (001) surface. Analysis of the interaction potential indicates that about 60% of the binding energy in the PE-RDX system is due to attractive interactions between HPE-ORDX and CPE-NRDX pairs of atoms. Further, amorphous PE shows a much longer interaction distance than crystalline PE with the (210) and (001) RDX surfaces due to the possibility of larger polymer elongations in the case of amorphous PE as strain is applied. Also, we report estimates of the binding energies of energetic materials RDX and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) with PE, propylene, polystyrene, and several fluorine-containing polymers using Lifshitz theory and compare these with reported MD calculations.

  20. Constraints on the interaction and self-interaction of dark energy from cosmic microwave background

    Amendola, L; Tocchini-Valentini, D; Pasqui, A; Amendola, Luca; Quercellini, Claudia; Tocchini-Valentini, Domenico; Pasqui, Alessandro

    2003-01-01

    It is well-known that even high quality cosmic microwave background (CMB) observations are not sufficient on their own to determine the equation of state of the dark energy, due to the effect of the so-called geometric degeneracy at large multipoles and the cosmic variance at small ones. In contrast, we find that CMB data can put tight constraints on another fundamental property of the dark energy, namely its coupling to dark matter. We compare the current high-resolution CMB data to models of dark energy characterized by an inverse power law or exponential potential and by the coupling to dark matter. We determine the curve of degeneracy between the dark energy equation of state and the dimensionless Hubble parameter h and show that even an independent perfect determination of h may be insufficient to distinguish dark energy from a pure cosmological constant with the current dataset. On the other hand, we find that the interaction with dark matter is firmly bounded, regardless of the potential. In terms of t...

  1. Structural properties and interaction energies affecting drug design. An approach combining molecular simulations, statistics, interaction energies and neural networks.

    Ioannidis, Dimitris; Papadopoulos, Georgios E; Anastassopoulos, Georgios; Kortsaris, Alexandros; Anagnostopoulos, Konstantinos

    2015-06-01

    In order to elucidate some basic principles for protein-ligand interactions, a subset of 87 structures of human proteins with their ligands was obtained from the PDB databank. After a short molecular dynamics simulation (to ensure structure stability), a variety of interaction energies and structural parameters were extracted. Linear regression was performed to determine which of these parameters have a potentially significant contribution to the protein-ligand interaction. The parameters exhibiting relatively high correlation coefficients were selected. Important factors seem to be the number of ligand atoms, the ratio of N, O and S atoms to total ligand atoms, the hydrophobic/polar aminoacid ratio and the ratio of cavity size to the sum of ligand plus water atoms in the cavity. An important factor also seems to be the immobile water molecules in the cavity. Nine of these parameters were used as known inputs to train a neural network in the prediction of seven other. Eight structures were left out of the training to test the quality of the predictions. After optimization of the neural network, the predictions were fairly accurate given the relatively small number of structures, especially in the prediction of the number of nitrogen and sulfur atoms of the ligand.

  2. Analysing the interactions between renewable energy promotion and energy efficiency support schemes. The impact of different instruments and design elements

    Del Rio, Pablo [Instituto de Politicas y Bienes Publicos, Consejo Superior de Investigaciones Cientificas (CSIC), C/Albasanz 26-28, 28037 Madrid (Spain)

    2010-09-15

    CO{sub 2} emissions reduction, renewable energy deployment and energy efficiency are three main energy/environmental goals, particularly in Europe. Their relevance has led to the implementation of support schemes in these realms. Their coexistence may lead to overlaps, synergies and conflicts between them. The aim of this paper is to analyse the interactions between energy efficiency measures and renewable energy promotion, whereas previous analyses have focused on the interactions between emissions trading schemes (ETS) and energy efficiency measures and ETS and renewable energy promotion schemes. Furthermore, the analysis in this paper transcends the certificate debate (i.e., tradable green and white certificates) and considers other instruments, particularly feed-in tariffs for renewable electricity. The goal is to identify positive and negative interactions between energy efficiency and renewable electricity promotion and to assess whether the choice of specific instruments and design elements within those instruments affects the results of the interactions. (author)

  3. Analysing the interactions between renewable energy promotion and energy efficiency support schemes: The impact of different instruments and design elements

    Rio, Pablo del, E-mail: pablo.delrio@cchs.csic.e [Instituto de Politicas y Bienes Publicos, Consejo Superior de Investigaciones Cientificas (CSIC), C/Albasanz 26-28, 28037 Madrid (Spain)

    2010-09-15

    CO{sub 2} emissions reduction, renewable energy deployment and energy efficiency are three main energy/environmental goals, particularly in Europe. Their relevance has led to the implementation of support schemes in these realms. Their coexistence may lead to overlaps, synergies and conflicts between them. The aim of this paper is to analyse the interactions between energy efficiency measures and renewable energy promotion, whereas previous analyses have focused on the interactions between emissions trading schemes (ETS) and energy efficiency measures and ETS and renewable energy promotion schemes. Furthermore, the analysis in this paper transcends the 'certificate' debate (i.e., tradable green and white certificates) and considers other instruments, particularly feed-in tariffs for renewable electricity. The goal is to identify positive and negative interactions between energy efficiency and renewable electricity promotion and to assess whether the choice of specific instruments and design elements within those instruments affects the results of the interactions.

  4. Interaction of Repetitively Pulsed High Energy Laser Radiation With Matter

    Hugenschmidt, Manfred

    1986-10-01

    The paper is concerned with laser target interaction processes involving new methods of improving the overall energy balance. As expected theoretically, this can be achieved with high repetition rate pulsed lasers even for initially highly reflecting materials, such as metals. Experiments were performed by using a pulsed CO2 laser at mean powers up to 2 kW and repetition rates up to 100 Hz. The rates of temperature rise of aluminium for example were thereby increased by lore than a factor of 3 as compared to cw-radiation of comparable power density. Similar improvements were found for the overall absorptivities that were increased by this method by more than an order of magnitude.

  5. Binding energies of hypernuclei and. lambda. -nuclear interactions

    Bodmer, A.R.; Usmani, Q.N.

    1985-01-01

    Variational Monte Carlo calculations have been made for the s-shell hypernuclei and also of /sup 9/Be hypernuclei with a 2..cap alpha.. + ..lambda.. model. The well depth is calculated variationally with the Fermi hypernetted chain method. A satisfactory description of all the relevant experimental ..lambda.. separation energies and also of the ..lambda..p scattering can be obtained with reasonable TPE ..lambda..N and ..lambda..NN forces and strongly repulsive dispersive ..lambda..NN forces which are preferred to be spin dependent. We discuss variational calculations for /sup 6/He and /sup 10/Be hypernuclei with ..cap alpha.. + 2..lambda.. and 2..cap alpha.. + 2..lambda.. models, and the results obtained for the ..lambda lambda.. interaction and for /sup 6/He hypernuclei from analysis of /sup 10/Be hypernuclei Coulomb effects and charge symmetry breaking in the A = 4 hypernuclei are discussed. 24 refs., 5 figs.

  6. Interactive seismic interpretation with piecewise global energy minimization

    Hollt, Thomas

    2011-03-01

    Increasing demands in world-wide energy consumption and oil depletion of large reservoirs have resulted in the need for exploring smaller and more complex oil reservoirs. Planning of the reservoir valorization usually starts with creating a model of the subsurface structures, including seismic faults and horizons. However, seismic interpretation and horizon tracing is a difficult and error-prone task, often resulting in hours of work needing to be manually repeated. In this paper, we propose a novel, interactive workflow for horizon interpretation based on well positions, which include additional geological and geophysical data captured by actual drillings. Instead of interpreting the volume slice-by-slice in 2D, we propose 3D seismic interpretation based on well positions. We introduce a combination of 2D and 3D minimal cost path and minimal cost surface tracing for extracting horizons with very little user input. By processing the volume based on well positions rather than slice-based, we are able to create a piecewise optimal horizon surface at interactive rates. We have integrated our system into a visual analysis platform which supports multiple linked views for fast verification, exploration and analysis of the extracted horizons. The system is currently being evaluated by our collaborating domain experts. © 2011 IEEE.

  7. Photon emission in neutral current interactions at intermediate energies

    Wang, E; Nieves, J

    2014-01-01

    Neutral current photon emission reactions with nucleons and nuclei are studied. These processes are important backgrounds for nu_mu to nu_e (bar(nu)_mu to bar(nu)_e) appearance oscillation experiments where electromagnetic showers instigated by electrons (positrons) and photons are not distinguishable. At intermediate energies, these reactions are dominated by the weak excitation of the Delta(1232) resonance and its subsequent decay into Ngamma There are also non-resonant contributions that, close to threshold, are fully determined by the effective chiral Lagrangian of strong interactions. In addition, we have also included mechanisms mediated by nucleon excitations (N*) from the second resonance region above the Delta(1232). From these states, the contribution of the D13 N*(1520) turns out to be sizable for (anti)neutrino energies above 1.5 GeV. We have extended the model to nuclear targets taking, into account Pauli blocking, Fermi motion and the in-medium Delta resonance broadening. We present our predicti...

  8. How Should We Modify the High Energy Interaction Models ?

    Erlykin, A D

    2002-01-01

    An analysis has been made of the present situation with respect to the high energy hadron-nucleus and nucleus-nucleus interaction models as applied to cosmic rays. As is already known, there are inconsistencies in the interpretation of experimental data on the primary mass composition, which appear when different EAS components are used for the analyses, even for the same experiment. In the absence of obvious experimental defects, there is a clear need for an improvement to the existing models; we argue that the most promising way is to enlist two effects which should be present in nucleus- nucleus collisions but have not been allowed for before. These are: a few percent energy transfer into the EAS electromagnetic component due to electron- positron pair production or electromagnetic radiation of the quark-gluon plasma and a small slow-down of the cascading process in its initial stages associated with the extended lifetime of excited nuclear fragments. The latter process displaces the shower maximum deeper ...

  9. Properties of Cosmic Ray Interactions at PeV Energies

    Erlykin, A D

    2002-01-01

    An analysis has been made of the present situation with the high energy hadron-nucleus and nucleus-nucleus interaction models. As is already known there are inconsistencies in the interpretation of experimental data on the primary mass composition, which appear when different EAS components are used for the analyses, even for the same experiment. In the absence of obvious experimental defects, there is a clear need for an improvement to the existing models; we argue that the most promising way is to introduce two effects which should be present in nucleus-nucleus collisions and have not been allowed for before. These are: a few percent energy transfer into the EAS electromagnetic component due to electron-positron pair production or electromagnetic radiation of quark-gluon plasma and a small slow-down of the cascading process in its initial stages associated with the extended lifetime of excited nuclear fragments. The latter process displaces the shower maximum deeper into the atmosphere.

  10. Nanoscale control of energy and matter in plasma-surface interactions: towards energy-efficient nanotech

    Ostrikov, Kostya

    2010-11-01

    This presentation focuses on the plasma issues related to the solution of the grand challenge of directing energy and matter at nanoscales. This ability is critical for the renewable energy and energy-efficient technologies for sustainable future development. It will be discussed how to use environmentally and human health benign non-equilibrium plasma-solid systems and control the elementary processes of plasma-surface interactions to direct the fluxes of energy and matter at multiple temporal and spatial scales. In turn, this makes it possible to achieve the deterministic synthesis of self- organised arrays of metastable nanostructures in the size range beyond the reach of the present-day nanofabrication. Such structures have tantalising prospects to enhance performance of nanomaterials in virtually any area of human activity yet remain almost inaccessible because the Nature's energy minimisation rules allow only a small number of stable equilibrium states. By using precisely controlled and kinetically fast nanoscale transfer of energy and matter under non-equilibrium conditions and harnessing numerous plasma- specific controls of species creation, delivery to the surface, nucleation and large-scale self-organisation of nuclei and nanostructures, the arrays of metastable nanostructures can be created, arranged, stabilised, and further processed to meet the specific requirements of the envisaged applications. These approaches will eventually lead to faster, unprecedentedly- clean, human-health-friendly, and energy-efficient nanoscale synthesis and processing technologies for the next-generation renewable energy and light sources, biomedical devices, information and communication systems, as well as advanced functional materials for applications ranging from basic food, water, health and clean environment needs to national security and space missions.

  11. Chronobiology and obesity: Interactions between circadian rhythms and energy regulation.

    Summa, Keith C; Turek, Fred W

    2014-05-01

    Recent advances in the understanding of the molecular, genetic, neural, and physiologic basis for the generation and organization of circadian clocks in mammals have revealed profound bidirectional interactions between the circadian clock system and pathways critical for the regulation of metabolism and energy balance. The discovery that mice harboring a mutation in the core circadian gene circadian locomotor output cycles kaput (Clock) develop obesity and evidence of the metabolic syndrome represented a seminal moment for the field, clearly establishing a link between circadian rhythms, energy balance, and metabolism at the genetic level. Subsequent studies have characterized in great detail the depth and magnitude of the circadian clock's crucial role in regulating body weight and other metabolic processes. Dietary nutrients have been shown to influence circadian rhythms at both molecular and behavioral levels; and many nuclear hormone receptors, which bind nutrients as well as other circulating ligands, have been observed to exhibit robust circadian rhythms of expression in peripheral metabolic tissues. Furthermore, the daily timing of food intake has itself been shown to affect body weight regulation in mammals, likely through, at least in part, regulation of the temporal expression patterns of metabolic genes. Taken together, these and other related findings have transformed our understanding of the important role of time, on a 24-h scale, in the complex physiologic processes of energy balance and coordinated regulation of metabolism. This research has implications for human metabolic disease and may provide unique and novel insights into the development of new therapeutic strategies to control and combat the epidemic of obesity.

  12. A density functional study onthe inter-molecular interaction of isooctane and short ether chain%短醚链与异辛烷分子间相互作用的密度泛函研究

    战仁军; 蒋洋; 郭洁; 苏克和

    2013-01-01

    用基于第一性原理的密度泛函理论研究了聚氨酯分子中短醚链与异辛烷的相互作用.结果表明:异辛烷在短醚链各个O原子上发生物理吸附,在3号O原子上的吸附热为-1.6 KJ/mol,吸附距离为0.2637 nm,在6号O原子上的吸附热为-1.5 KJ/mol,吸附距离为0.2710 nm;分子间相互作用为范德华力,其中偶极矩-偶极矩相互作用为零,诱导力相对较弱,色散力相对较强;吸附后异辛烷在3044.39 cm-1处的吸收峰消失,吸附对5号C原子处的H-C-H不对称伸缩振动起到了很强的抑制作用.%Inter-molecular interaction between isooctane and short ether chain of polyurethane molecule is studied using density functional theory based on first-principles.The results show that physical adsorption can be formed on the top of every O atom.Onto the O atom labeled 3,adsorption heat is-1.6 KJ/mol,with a 0.2637 nm adsorption distance.While onto the O atom labeled 6,adsorption heat is -1.5 KJ/mol,with a 0.2710 nm adsorption distance.Inter-molecular interaction is van der Waals force.The electric dipole-dipole interaction is zero,the induction force is relatively weak,and the dispersion force is relatively strong.After adsorption,absorption peak of isooctane at 3044.39 cm-1 disappears.Adsorption plays a strong inhibitory effect on asymmetric stretching vibration of H-C-H at the site of the C atom labeled 5.

  13. Experimental Studies of Elementary Particle Interactions at High Energies

    Goulianos, Konstantin [The Rockefeller University

    2013-07-31

    This is the final report of a program of research on ``Experimental Studies of Elementary Particle Interactions at High Energies'' of the High Energy Physics (HEP) group of The Rockefeller University. The research was carried out using the Collider Detector at Fermilab (CDF) and the Compact Muon Solenoid (CMS) detector at the Large Hadron Collider (LHC) at CERN. Three faculty members, two research associates, and two postdoctoral associates participated in this project. At CDF, we studied proton-antiproton collisions at an energy of 1.96 TeV. We focused on diffractive interactions, in which the colliding antiproton loses a small fraction of its momentum, typically less than 1%, while the proton is excited into a high mass state retaining its quantum numbers. The study of such collisions provides insight into the nature of the diffractive exchange, conventionally referred to as Pomeron exchange. In studies of W and Z production, we found results that point to a QCD-based interpretation of the diffractive exchange, as predicted in a data-driven phenomenology developed within the Rockefeller HEP group. At CMS, we worked on diffraction, supersymmetry (SUSY), dark matter, large extra dimensions, and statistical applications to data analysis projects. In diffraction, we extended our CDF studies to higher energies working on two fronts: measurement of the single/double diffraction and of the rapidity gap cross sections at 7 TeV, and development of a simulation of diffractive processes along the lines of our successful model used at CDF. Working with the PYTHIA8 Monte Carlo simulation authors, we implemented our model as a PYTHIA8-MBR option in PYTHIA8 and used it in our data analysis. Preliminary results indicate good agreement. We searched for SUSY by measuring parameters in the Constrained Minimal Supersymmetric extension of the Standard Model (CMSSM) and found results which, combined with other experimental constraints and theoretical considerations, indicate

  14. Biomolecular interactions probed by fluorescence resonance energy transfer

    Lange, Daniela Charlotte

    2000-09-01

    This thesis describes how a physical phenomenon, Fluorescence Resonance Energy Transfer (FRET), can be exploited for the study of interactions between biomolecules. The physical basis of this phenomenon is discussed and it is described how some of its characteristics can be exploited in measurement. A recently introduced method, photobleaching FRET microscopy, was implemented and its image analysis refined to suit our biological context. Further, a new technique is proposed, which combines FRET with confocal laser scanning microscopy to optimize resolution and to allow for 3D-studies in living cells. The first part of this thesis presents the application of FRET to the study of oligomerization of G-protein coupled receptors (GPCRs), which was performed at the Fraser Laboratories at McGill University in Montreal. It is demonstrated how FRET microscopy allowed us to circumvent problems of traditional biochemical approaches and provided the first direct evidence for GPCR oligomerization in intact cells. We found that somatostatin receptors (SSTRs) functionally interact by forming oligomers with their own kind, with different SSTR isoforms, and even with distantly related GPCRs, such as dopamine receptors, the latter of which is breaking with the dogma that GPCRs would only pair up with their own kind. The high sensitivity of the FRET technique allowed us to characterize these interactions under more physiological conditions, which lead to the observation that oligomerization is induced by receptor agonist. We further studied the differential effects of agonists and antagonists on receptor oligomerization, leading to a model for the molecular mechanism underlying agonist/antagonist function and receptor activation. The second part was carried out at the Neurobiology Laboratory of the VA Medical Center in Newington, CT. The objective was to further our understanding of Niemann- Pick type C disease, which is characterized by a defect in intracellular cholesterol

  15. An Intermolecular Vibration Model for Lattice Ice

    Quinn M. Brewster

    2010-06-01

    Full Text Available Lattice ice with tetrahedral arrangement is studied using a modified Einstein’s model that incorporates the hindered translational and rotational vibration bands into a harmonic oscillation system. The fundamental frequencies for hindered translational and rotational vibrations are assigned based on the intermolecular vibration bands as well as thermodynamic properties from existing experimental data. Analytical forms for thermodynamic properties are available for the modified model, with three hindered translational bands at (65, 229, 229 cm-1 and three effective hindered rotational bands at 560 cm-1. The derived results are good for temperatures higher than 30 K. To improve the model below 30 K, Lorentzian broadening correction is added. This simple model helps unveil the physical picture of ice lattice vibration behavior.

  16. Resolving Intra- and Inter-Molecular Structure with Non-Contact Atomic Force Microscopy

    Jarvis, Samuel Paul

    2015-01-01

    A major challenge in molecular investigations at surfaces has been to image individual molecules, and the assemblies they form, with single-bond resolution. Scanning probe microscopy, with its exceptionally high resolution, is ideally suited to this goal. With the introduction of methods exploiting molecularly-terminated tips, where the apex of the probe is, for example, terminated with a single CO, Xe or H2 molecule, scanning probe methods can now achieve higher resolution than ever before. In this review, some of the landmark results related to attaining intramolecular resolution with non-contact atomic force microscopy (NC-AFM) are summarised before focussing on recent reports probing molecular assemblies where apparent intermolecular features have been observed. Several groups have now highlighted the critical role that flexure in the tip-sample junction plays in producing the exceptionally sharp images of both intra- and apparent inter-molecular structure. In the latter case, the features have been identified as imaging artefacts, rather than real intermolecular bonds. This review discusses the potential for NC-AFM to provide exceptional resolution of supramolecular assemblies stabilised via a variety of intermolecular forces and highlights the potential challenges and pitfalls involved in interpreting bonding interactions. PMID:26307976

  17. Resolving Intra- and Inter-Molecular Structure with Non-Contact Atomic Force Microscopy.

    Jarvis, Samuel Paul

    2015-08-21

    A major challenge in molecular investigations at surfaces has been to image individual molecules, and the assemblies they form, with single-bond resolution. Scanning probe microscopy, with its exceptionally high resolution, is ideally suited to this goal. With the introduction of methods exploiting molecularly-terminated tips, where the apex of the probe is, for example, terminated with a single CO, Xe or H2 molecule, scanning probe methods can now achieve higher resolution than ever before. In this review, some of the landmark results related to attaining intramolecular resolution with non-contact atomic force microscopy (NC-AFM) are summarised before focussing on recent reports probing molecular assemblies where apparent intermolecular features have been observed. Several groups have now highlighted the critical role that flexure in the tip-sample junction plays in producing the exceptionally sharp images of both intra- and apparent inter-molecular structure. In the latter case, the features have been identified as imaging artefacts, rather than real intermolecular bonds. This review discusses the potential for NC-AFM to provide exceptional resolution of supramolecular assemblies stabilised via a variety of intermolecular forces and highlights the potential challenges and pitfalls involved in interpreting bonding interactions.

  18. Resolving Intra- and Inter-Molecular Structure with Non-Contact Atomic Force Microscopy

    Samuel Paul Jarvis

    2015-08-01

    Full Text Available A major challenge in molecular investigations at surfaces has been to image individual molecules, and the assemblies they form, with single-bond resolution. Scanning probe microscopy, with its exceptionally high resolution, is ideally suited to this goal. With the introduction of methods exploiting molecularly-terminated tips, where the apex of the probe is, for example, terminated with a single CO, Xe or H2 molecule, scanning probe methods can now achieve higher resolution than ever before. In this review, some of the landmark results related to attaining intramolecular resolution with non-contact atomic force microscopy (NC-AFM are summarised before focussing on recent reports probing molecular assemblies where apparent intermolecular features have been observed. Several groups have now highlighted the critical role that flexure in the tip-sample junction plays in producing the exceptionally sharp images of both intra- and apparent inter-molecular structure. In the latter case, the features have been identified as imaging artefacts, rather than real intermolecular bonds. This review discusses the potential for NC-AFM to provide exceptional resolution of supramolecular assemblies stabilised via a variety of intermolecular forces and highlights the potential challenges and pitfalls involved in interpreting bonding interactions.

  19. STUDIES ON THE SYNERGISM OF INTERMOLECULAR INTERACTION OF XANTHAN NK-01 AND GALACTOMANNAN%NK-01黄原胶和长角豆半乳甘露聚糖分子间的协效性研究

    刁虎欣; 梁凤来; 梁兴杰; 杨淑静; 刘如林

    2001-01-01

    Xanthan NK-01 and galactomannan are two natural biopolysaccharides. When two polysacchrides were mixed by suitable ratio, the viscosity of mixing polysaccharides solution is higher than viscosity of a single polysaccharide at same concentration. If solution concentration of mixing polysaccharides is around 0.2%, the gel was formed, but solution of a single polysaccharide does not form gels. These researches indicated that the synergism was appeared by intermoloecular interaction of xanthan NK-01 and galactomannan, but this synergism was influenced by pH, inorganic salts and temperature.%NK-01黄原胶和长角豆半乳甘露聚糖是两种天然生物多糖.两种多糖以适宜比例混和,溶液浓度达0.1%时,其溶液粘度分别是相同浓度单一多糖溶液粘度的13倍和40倍.当浓度增至0.2%时,溶液成凝胶,而相同浓度单一多糖溶液不成凝胶.表明两种多糖混和后经分子间相互作用,呈现极显著的协效增粘性和协效凝胶性.但其协效性受pH、无机盐和温度的显著影响.

  20. Structure, vibrational spectra and DFT characterization of the intra- and inter-molecular interactions in 2-hydroxy-5-methylpyridine-3-carboxylic acid--normal modes of the eight-membered HB ring.

    Godlewska, P; Jańczak, J; Kucharska, E; Hanuza, J; Lorenc, J; Michalski, J; Dymińska, L; Węgliński, Z

    2014-01-01

    Fourier transform IR and Raman spectra, XRD studies and DFT quantum chemical calculations have been used to characterize the structural and vibrational properties of 2-hydroxy-5-methylpyridine-3-carboxylic acid. In the unit-cell of this compound two molecules related by the inversion center interact via OH⋯N hydrogen bonds. The double hydrogen bridge system is spaced parallel to the (102) crystallographic plane forming eight-membered arrangement characteristic for pyridine derivatives. The six-membered ring is the second characteristic unit formed via the intramolecular OH⋯O hydrogen bond. The geometry optimization of the monomer and dimer have been performed applying the Gaussian03 program package. All calculations were performed in the B3LYP/6-31G(d,p) basis set using the XRD data as input parameters. The relation between the molecular and crystal structures has been discussed in terms of the hydrogen bonds formed in the unit cell. The vibrations of the dimer have been discussed in terms of the resonance inside the system built of five rings coupled via hydrogen bonds.

  1. Intermolecular forces between the motor protein and the filament.

    Suda, H; Taylor, T W

    1993-03-07

    Intermolecular forces between motor proteins and filaments were evaluated on the basis of the experimental data of an in vitro motility assay by considering the molecular friction in the movement system. The molecular friction was caused by a different mechanism from that of the hydrodynamic drag. However, the molecular frictional forces apparently gave the same expression as the hydrodynamic frictional forces. The resulting equation was very effective in examining the physical properties of the weak interaction in the dynein-microtubules system from basic experiments carried out by Vale et al. (1989). From careful analysis of their experimental data, it was concluded that the hydrodynamic friction was not dominant, even in the weak binding state. The electrostatic interaction between dynein-heads and microtubules in the weak binding state was analyzed by applying the DLVO (Derjaguin-Landau-Verway-Overbeek) theory in colloid science through the ionic dependence of one-dimensional diffusion. The interacting distance between charges which took part in the weak adhesion was estimated to be 3 nm. In the present study, the molecular mechanism of the sliding velocity was also investigated for the myosin-actin filaments and the kinesin-microtubules systems by fitting the ATP-dependence and the ionic dependence in ATP-driven active sliding.

  2. DFT Description of Intermolecular Forces between 9-Aminoacridines and DNA Base Pairs

    Sandra Cotes Oyaga

    2013-01-01

    Full Text Available The B3LYP method with 6-31G* basis set was used to predict the geometries of five 9-aminoacridines (9-AA 1(a–e, DNA base pairs, and respective complexes. Polarizabilities, charge distribution, frontier molecular orbital (FMO, and dipole moments were used to analyze the nature of interactions that allow reasonable drug diffusion levels. The results showed that charge delocalization, high polarizabilities, and high dipole moments play an important role in intermolecular interactions with DNA. The interactions of 9-AA 1(a–e with GC are the strongest. 9-AA 1(d displayed the strongest interaction and 9-AA 1(b the weakest.

  3. The elliptic flow of neutral transverse energy in heavy ion interactions at SPS energies

    Saturnini, Pierre; Abreu, M.C.; Alessandro, B.; Alexa, C.; Arnaldi, R.; Astruc, J.; Atayan, M.; Baglin, C.; Baldit, A.; Bedjidian, M.; Bellaiche, F.; Beole, S.; Boldea, V.; Bordalo, P.; Bussiere, A.; Capelli, L.; Caponi, V.; Casagrande, L.; Castor, J.; Chambon, T.; Chaurand, B.; Chevrot, I.; Cheynis, B.; Chiavassa, E.; Cicalo, C.; Comets, M.P.; Constans, N.; Constantinescu, S.; Cruz, J.; De Falco, A.; De Marco, N.; Dellacasa, G.; Devaux, A.; Dita, S.; Drapier, O.; Ducroux, L.; Espagnon, B.; Fargeix, J.; Filippov, S.N.; Fleuret, F.; Force, P.; Gallio, M.; Gavrilov, Y.K.; Gerschel, C.; Giubellino, P.; Golubeva, M.B.; Gonin, M.; Grigorian, A.A.; Grossiord, J.Y.; Guber, F.F.; Guichard, A.; Gulkanyan, H.; Hakobyan, R.; Haroutunian, R.; Idzik, M.; Jouan, D.; Karavitcheva, T.L.; Kluberg, L.; Kurepin, A.B.; Le Bornec, Y.; Lourenco, C.; Macciotta, P.; Mac Cormick, M.; Marzari-Chiesa, A.; Masera, M.; Masoni, A.; Mehrabyan, S.; Monteno, M.; Mourgues, S.; Musso, A.; Ohlsson-Malek, F.; Petiau, P.; Piccotti, A.; Pizzi, J.R.; Prado da Silva, W.L.; Puddu, G.; Quintans, C.; Racca, C.; Ramello, L.; Ramos, S.; Rato-Mendes, P.; Riccati, L.; Romana, A.; Ropotar, I.; Scomparin, E.; Serci, S.; Shaboyan, R.; Silva, S.; Sitta, M.; Soave, C.; Sonderegger, P.; Tarrago, X.; Topilskaya, N.S.; Usai, G.L.; Vercellin, E.; Villatte, L.; Willis, N

    1999-12-27

    The threshold effect in the J/{psi} suppression seen in the NA50 data in lead on lead interactions at the CERN SPS can't be taken into account by conventional models. Other candidate models use a phase transition, and therefore let suppose that the thermodynamic variables are defined everywhere that is the so-called thermalization. The in-plane elliptic flow, which has been proposed in order to probe the thermalization at these beam energies, is found to be actually present in lead on lead interactions at 158A GeV/c, but can't be observed in sulphur on sulphur at 200A GeV/c in the NA38 data.

  4. Comparison of the local binding motifs in the imidazolium-based ionic liquids [EMIM][BF{sub 4}] and [EMMIM][BF{sub 4}] through cryogenic ion vibrational predissociation spectroscopy: Unraveling the roles of anharmonicity and intermolecular interactions

    Fournier, Joseph A.; Wolke, Conrad T.; Johnson, Christopher J.; Johnson, Mark A., E-mail: mark.johnson@yale.edu, E-mail: mccoy@chemistry.ohio-state.edu [Sterling Chemistry Laboratory, Yale University, New Haven, Connecticut 06520 (United States); McCoy, Anne B., E-mail: mark.johnson@yale.edu, E-mail: mccoy@chemistry.ohio-state.edu [Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210 (United States)

    2015-02-14

    We clarify the role of the critical imidazolium C{sub (2)}H position (the central C between N atoms in the heterocycle) in the assembly motif of the [EMIM][BF{sub 4}] ionic liquid by analyzing the vibrational spectra of the bare EMIM{sup +} ion as well as that of the cationic [EMIM]{sub 2}[BF{sub 4}]{sup +} (EMIM{sup +} = 1-ethyl-3-methylimidazolium, C{sub 6}H{sub 11}N{sub 2}{sup +}) cluster. Vibrational spectra of the cold, mass-selected ions are obtained using cryogenic ion vibrational predissociation of weakly bound D{sub 2} molecules formed in a 10 K ion trap. The C{sub (2)}H behavior is isolated by following the evolution of key vibrational features when the C{sub (2)} hydrogen, the proposed binding location of the anion to the imidazolium ring, is replaced by either deuterium or a methyl group (i.e., in the EMMIM{sup +} analogue). Strong features in the ring CH stretching region of the bare ion are traced to Fermi resonances with overtones of lower frequency modes. Upon incorporation into the EMIM{sup +} ⋅ ⋅ ⋅ BF{sub 4}{sup −} ⋅ ⋅ ⋅ EMIM{sup +} ternary complex, the C{sub (2)}H oscillator strength is dramatically increased, accounting for the much more complicated patterns derived from the EMIM{sup +} ring CH stretches in the light isotopomer, which are strongly suppressed in the deuterated analogue. Further changes in the spectra that occur when the C{sub (2)}H is replaced by a methyl group are consistent with BF{sub 4}{sup −} attachment directly to the imidazolium ring in an arrangement that maximizes the electrostatic interaction between the molecular ions.

  5. Dark Energy-Dark Matter Interaction from the Abell Cluster A586

    Bertolami, Orfeu; Delliou, Morgan Le

    2008-01-01

    We find that deviation from the virial equilibrium of the Abell Cluster A586 yields evidence of the interaction between dark matter and dark energy. We argue that this interaction might imply a violation of the Equivalence Principle. Our analysis show that evidence is found in the context of two different models of dark energy-dark matter interaction.

  6. Free energy reduction by molecular interface crossing: novel mechanism for the transport of material across the interface of nanoscale droplets induced by competing intermolecular forces for application in perfluorocarbon blood substitutes.

    Sommer, A P; Röhlke, W; Franke, R P

    1999-07-01

    Perfluorocarbons (PFCs) are inert liquids which can dissolve--and release--approximately 50 times more oxygen than blood plasma. Oxygen carriers based on PFCs are easy to produce, free of biological components, and more rigorously sterilizable than blood. PFCs injected into the body are eliminated by expiration through the lungs. Before reaching the lungs, PFCs accumulate in storage organs such as liver and spleen. In these organs nanoscale PFC droplets reduce their free energy by unifying to microscopic drops, thus indirectly lowering the rate of their expiration. The model of free energy reduction by molecular interface crossing (FERMIC), a novel emulsion breaking mechanism derived from first principles as presented here, leads to a better understanding of the structure formation processes relevant in perfluorocarbons (PFCs) in vivo.

  7. Vibrational nano-spectroscopic imaging correlating structure with intermolecular coupling and dynamics.

    Pollard, Benjamin; Muller, Eric A; Hinrichs, Karsten; Raschke, Markus B

    2014-04-11

    Molecular self-assembly, the function of biomembranes and the performance of organic solar cells rely on nanoscale molecular interactions. Understanding and control of such materials have been impeded by difficulties in imaging their properties with the desired nanometre spatial resolution, attomolar sensitivity and intermolecular spectroscopic specificity. Here we implement vibrational scattering-scanning near-field optical microscopy with high spectral precision to investigate the structure-function relationship in nano-phase separated block copolymers. A vibrational resonance is used as a sensitive reporter of the local chemical environment and we image, with few nanometre spatial resolution and 0.2 cm(-1) spectral precision, solvatochromic Stark shifts and line broadening correlated with molecular-scale morphologies. We discriminate local variations in electric fields between nano-domains with quantitative agreement with dielectric continuum models. This ability to directly resolve nanoscale morphology and associated intermolecular interactions can form a basis for the systematic control of functionality in multicomponent soft matter systems.

  8. Calculation of intermolecular potentials for H{sub 2}−H{sub 2} and H{sub 2}−O{sub 2} dimers ab initio and prediction of second virial coefficients

    Pham Van, Tat [Faculty of Science and Technology, Hoa Sen University (Viet Nam); Deiters, Ulrich K. [Institute of Physical Chemistry, University of Cologne, Luxemburger Str. 116, D-50939 Köln (Germany)

    2015-08-18

    Highlights: • We construct the angular orientations of dimers H{sub 2}−H{sub 2} and H{sub 2}−O{sub 2}. • We calculate the ab initio intermolecular interaction energies for all built orientations. • Extrapolating the interaction energies to the complete basis set limit aug-cc-pV23Z. • We develop two 5-site ab initio intermolecular potentials of dimers H{sub 2}−H{sub 2}, H{sub 2}−O{sub 2}. • Calculating the virial coefficients of dimer H{sub 2}−H{sub 2} and H{sub 2}−O{sub 2}. - Abstract: The intermolecular interaction potentials of the dimers H{sub 2}−H{sub 2} and H{sub 2}−O{sub 2} were calculated from quantum mechanics, using coupled-cluster theory CCSD(T) and correlation-consistent basis sets aug-cc-pVmZ (m = 2, 3); the results were extrapolated to the basis set limit aug-cc-pV23Z. The interaction energies were corrected for the basis set superposition error with the counterpoise scheme. For comparison also Møller–Plesset perturbation theory (at levels 2–4) with the basis sets aug-cc-pVTZ were considered, but the results proved inferior. The quantum mechanical results were used to construct analytical pair potential functions. From these functions the second virial coefficients of hydrogen and the cross virial coefficients of the hydrogen–oxygen system were obtained by integration; in both cases corrections for quantum effects were included. The results agree well with experimental data, if available, or with empirical correlations.

  9. Heat energy from hydrogen-metal nuclear interactions

    Hadjichristos, John; Gluck, Peter

    2013-11-01

    The discovery of the Fleischmann-Pons Effect in 1989, a promise of an abundant, cheap and clean energy source was premature in the sense that theoretical knowledge, relative technologies and the experimental tools necessary for understanding and for scale-up still were not available. Therefore the field, despite efforts and diversification remained quasi-stagnant, the effect (a scientific certainty) being of low intensity leading to mainstream science to reject the phenomenon and not supporting its study. Recently however, the situation has changed, a new paradigm is in statunascendi and the obstacles are systematically removed by innovative approaches. Defkalion, a Greek company (that recently moved in Canada for faster progress) has elaborated an original technology for the Ni-H system [1-3]. It is about the activation of hydrogen and creation of nuclear active nano-cavities in the metal through a multi-stage interaction, materializing some recent breakthrough announcements in nanotechnology, superconductivity, plasma physics, astrophysics and material science. A pre-industrial generator and a novel mass-spectrometry instrumentations were created. Simultaneously, a meta-theory of phenomena was sketched in collaboration with Prof. Y. Kim (Purdue U).

  10. Interactive Visualization of Heterogeneous Data for Energy Efficiency of Buildings

    Rodriguez, Nancy; Lange, Benoit; Puech, William

    2013-01-01

    International audience; Since 1997, Kyoto protocol has highlighted the importance of a rational usage of energy. France and the EU have fixed several objectives concerning reduction of energy consumption and of greenhouse gas emission, and use of renewable energies. The main goal of the RIDER project (Research for IT Driven EneRgy Efficiency), is to develop an ICT-­‐based smart plataform for multiscale and multistandard energy management of buildings. In particular, the visualization componen...

  11. When do we need attractive-repulsive intermolecular potentials?

    Venkattraman, Ayyaswamy [School of Engineering, University of California, Merced, Merced, CA 95343 (United States)

    2014-12-09

    The role of attractive-repulsive interactions in direct simulation Monte Carlo (DSMC) simulations is studied by comparing with traditional purely repulsive interactions. The larger collision cross section of the long-range LJ potential is shown to result in a higher collision frequency and hence a lower mean free path, by at least a factor of two, for given conditions. This results in a faster relaxation to equilibrium as is shown by comparing the fourth and sixth moments of the molecular velocity distribution obtained using 0-D DSMC simulations. A 1-D Fourier-Couette flow with a large temperature and velocity difference between the walls is used to show that matching transport properties will result in identical solutions using both LJPA and VSS models in the near-continuum regime. However, flows in the transitional regime with Knudsen number, Kn ∼ 0.5 show a dependence on the intermolecular potential in spite of matching the viscosity coefficient due to differences in the collision frequency. Attractive-repulsive potentials should be used when both transport coefficients and collision frequencies should be matched.

  12. Noncovalent Intermolecular Forces in Phycobilisomes of Porphyridium cruentum.

    Zilinskas, B A; Glick, R E

    1981-08-01

    Using sensitized fluorescence as a measure of intactness of phycobilisomes isolated from Porphyridium cruentum, the effects of various environmental perturbations on phycobilisome integrity were investigated. The rate of phycobilisome dissociation in 0.75 ionic strength sodium salts proceeds in the order: SCN(-) > NO(3) (-) > Cl(-) > C(6)H(5)O(7) (3-) > SO(4) (2-) > PO(4) (3-), as predicted from the lyotropic series of anions and their effects on hydrophobic interactions in proteins. Similarly, increasing temperature (to 30 C) and pH values approaching the isoelectric points of the biliproteins stabilize phycobilisomes. Deuterium substitution at exchangeable sites on the phycobiliproteins decreases the rate of phycobilisome dissociation, while substitution at nonexchangeable sites increases rates of dissociation. It is concluded that hydrophobic intermolecular interactions are the most important forces in maintaining the phycobilisome structure. Dispersion forces also seem to contribute to phycobilisome stabilization. The adverse effects of electrostatic repulsion must not be ignored; however, it seems that the requirement of phycobilisomes of high salt concentrations is not simply countershielding of charges on the proteins.

  13. Interacting tachyon dark energy in non-flat universe

    Setare, M.R.; Sadeghi, J.; Amani, A R

    2009-01-01

    In this paper we study the tachyon cosmology in non-interacting and interacting cases in non-flat FRW universe. Then we reconstruct the potential and the dynamics of the tachyon field which describe tachyon cosmology.

  14. Medium Modification of Hadronic Interactions from Low Energy Experiments

    Friedman, E.

    Medium-modification of hadronic interactions is defined as the differences between hadron-hadron interaction in the nuclear medium and the corresponding interaction in free space. Deeply penetrating hadrons provide such information and we discuss here pionic atoms and scattering by nuclei of 21.5 MeV pions. Brief mention is made also of the interaction of 500-700 MeV/c K+ with nuclei.

  15. Weak Gravity Conjecture and Holographic Dark Energy Model with Interaction and Spatial Curvature

    SUN Cheng-Yi

    2011-01-01

    In the paper, we apply the weak gravity conjecture to the holographic quintessence model of dark energy.Three different holographic dark energy models are considered: without the interaction in the non-flat universe; with interaction in the flat universe; with interaction in the non-flat universe. We find that only in the models with the spatial curvature and interaction term proportional to the energy density of matter, it is possible for the weak gravity conjecture to be satisfied. And it seems that the weak gravity conjecture favors an open universe and the decaying of matter into dark energy.

  16. Distributed energy resources in grid interactive AC microgrids

    Wang, Xiongfei; Guerrero, Josep; Chen, Zhe

    2010-01-01

    Increased penetration of distributed energy resources (DER) and large-scale deployment of renewable energy sources are challenging the entire architecture of traditional power system. Microgrid, featuring higher flexibility and reliability, becomes an attractive candidate for the configuration of...

  17. Ionizing Energy Depositions After Fast Neutron Interactions in Silicon

    Bergmann, Benedikt; Caicedo, Ivan; Kierstead, James; Takai, Helio; Frojdh, Erik

    2016-01-01

    In this study we present the ionizing energy depositions in a 300 μm thick silicon layer after fast neutron impact. With the Time-of-Flight (ToF) technique, the ionizing energy deposition spectra of recoil silicons and secondary charged particles were assigned to (quasi-)monoenergetic neutron energies in the range from 180 keV to hundreds of MeV. We show and interpret representative measured energy spectra. By separating the ionizing energy losses of the recoil silicon from energy depositions by products of nuclear reactions, the competition of ionizing (IEL) and non-ionizing energy losses (NIEL) of a recoil silicon within the silicon lattice was investigated. The data give supplementary information to the results of a previous measurement and are compared with different theoretical predictions.

  18. AN INTERMOLECULAR 13C{1H} NUCLEAR OVERHAUSER EFFECT FOR THE CARBON OF CCl4 IN POLYMER SOLUTIONS

    YAN Xin; WANG Dehua; QIAN Baogong

    1991-01-01

    An intermolecular 13C{1H} NOE of CCl4 in the solutions of polystyrene and polybutadiene and their copolymers was observed. The results show that the defined polymer-CCl4 interaction variable has a linear relation with the polymer composition and the difference of solubility parameters and exponentially depends on the reciprocal of temperature.

  19. Probing molecular interaction in ionic liquids by low frequency spectroscopy: Coulomb energy, hydrogen bonding and dispersion forces.

    Fumino, Koichi; Reimann, Sebastian; Ludwig, Ralf

    2014-10-28

    Ionic liquids are defined as salts composed solely of ions with melting points below 100 °C. These remarkable liquids have unique and fascinating properties and offer new opportunities for science and technology. New combinations of ions provide changing physical properties and thus novel potential applications for this class of liquid materials. To a large extent, the structure and properties of ionic liquids are determined by the intermolecular interaction between anions and cations. In this perspective we show that far infrared and terahertz spectroscopy are suitable methods for studying the cation-anion interaction in these Coulomb fluids. The interpretation of the measured low frequency spectra is supported by density functional theory calculations and molecular dynamics simulations. We present results for selected aprotic and protic ionic liquids and their mixtures with molecular solvents. In particular, we focus on the strength and type of intermolecular interaction and how both parameters are influenced by the character of the ions and their combinations. We show that the total interaction between cations and anions is a result of a subtle balance between Coulomb forces, hydrogen bonds and dispersion forces. For protic ionic liquids we could measure distinct vibrational modes in the low frequency spectra indicating clearly the cation-anion interaction characterized by linear and medium to strong hydrogen bonds. Using isotopic substitution we have been able to dissect frequency shifts related to pure interaction strength between cations and anions and to different reduced masses only. In this context we also show how these different types of interaction may influence the physical properties of ionic liquids such as the melting point, viscosity or enthalpy of vaporization. Furthermore we demonstrate that low frequency spectroscopy can also be used for studying ion speciation. Low vibrational features can be assigned to contact ion pairs and solvent separated

  20. Ultra high energy primary composition and interaction studies with DUMAND

    Allkofer, O. C.; Grieder, P. K. F.

    It is pointed out that the addition of a 'shallow muon array' or the Fly's Eye to DUMAND would maximize the amount of information gathered and would make possible a unique interpretation of the new acquired data. In conjunction with the shallow muon array, DUMAND would make it possible to determine the fraction of high-energy muons in showers, the shape of their energy spectrum, and the primary energy dependence of these observables, as well as various correlations.

  1. Interacting 3-form dark energy models: Distinguishing interactions and avoiding the Little Sibling of the Big Rip

    Morais, João; Bouhmadi-López, Mariam; Kumar, K. Sravan; Marto, João; Tavakoli, Yaser

    2017-03-01

    In this paper we consider 3-form dark energy (DE) models with interactions in the dark sector. We aim to distinguish the phenomenological interactions that are defined through the dark matter (DM) and the DE energy densities. We do our analysis mainly in two stages. In the first stage, we identify the non-interacting 3-form DE model which generically leads to an abrupt late-time cosmological event which is known as the little sibling of the Big Rip (LSBR). We classify the interactions which can possibly avoid this late-time abrupt event. We also study the parameter space of the model that is consistent with the interaction between DM and DE energy densities at present as indicated by recent studies based on BAO and SDSS data. In the later stage, we observationally distinguish those interactions using the statefinder hierarchy parameters { S3(1), S4(1) } , { S3(1), S5(1)} . We also compute the growth factor parameter ɛ(z) for the various interactions we consider herein and use the composite null diagnostic (CND) { S3(1), ɛ(z) } as a tool to characterise those interactions by measuring their departures from the concordance model. In addition, we make a preliminary analysis of our model in light of the recently released data by SDSS III on the measurement of the linear growth rate of structure.

  2. Influence of exciton-phonon interaction on long energy transport in J-aggregates

    Bartnik, E. A.; Bednarz, M.

    1998-01-01

    This paper presents a theoretical model intended to address the question of energy transfer in two-dimensional molecular assemblies such as Scheibe aggregates. A new phonon-exciton interaction is introduced to explain the exciton width in J aggregates. It is shown that the long range energy transport can occur for weakly interacting acceptors.

  3. Interaction of electromagnetic energy with biological material - relation to food processing

    Ponne, C.T.; Bartels, P.V.

    1995-01-01

    For food scientists and technologists, the interaction of electromagnetic energy with enzymes, microorganisms and other food compounds is important in optimizing process efficiency and/or product quality. To be able to implement research findings on interaction of electromagnetic energy with matter;

  4. Ultra High-Energy Interaction of CR protons

    Wibig, Tadeusz

    2008-01-01

    The recent Auger results suggest that although coincidences of arrival directions with 'nearby' AGN and HiRes discovery of the GZK cut-off indicate protons, the measured longitudinal propagation characteristics indicate heavy nuclei, if the conventional interaction model is correct. Something has to change! Our own view is that it is possible that the AGN -implied proton identification is not correct and that the extra galactic particles are, in fact, mainly 'heavies', in which case the interaction problem goes away. However, here we assume that the particles ARE protons and examine the possible consequences. Parameters discussed include the interaction mean-free-path, inelasticities and 'exotic' possibilities.

  5. Intermolecular forces and the glass transition.

    Hall, Randall W; Wolynes, Peter G

    2008-01-17

    Random first-order transition theory is used to determine the role of attractive and repulsive interactions in the dynamics of supercooled liquids. Self-consistent phonon theory, an approximate mean field treatment consistent with random first-order transition theory, is used to treat individual glassy configurations, whereas the liquid phase is treated using common liquid-state approximations. Free energies are calculated using liquid-state perturbation theory. The transition temperature, T*A, the temperature where the onset of activated behavior is predicted by mean field theory; the lower crossover temperature, T*C, where barrierless motions actually occur through fractal or stringy motions (corresponding to the phenomenological mode coupling transition temperature); and T*K, the Kauzmann temperature (corresponding to an extrapolated entropy crisis), are calculated in addition to T*g, the glass transition temperature that corresponds to laboratory cooling rates. Relationships between these quantities agree well with existing experimental and simulation data on van der Waals liquids. Both the isobaric and isochoric behavior in the supercooled regime are studied, providing results for DeltaCV and DeltaCp that can be used to calculate the fragility as a function of density and pressure, respectively. The predicted variations in the alpha-relaxation time with temperature and density conform to the empirical density-temperature scaling relations found by Casalini and Roland. We thereby demonstrate the microscopic origin of their observations. Finally, the relationship first suggested by Sastry between the spinodal temperature and the Kauzmann temperatures, as a function of density, is examined. The present microscopic calculations support the existence of an intersection of these two temperatures at sufficiently low temperatures.

  6. Quantum mechanical calculation of nanomaterial-ligand interaction energies by molecular fractionation with conjugated caps method

    Zhang, Dawei

    2017-01-01

    Molecular fractionation with conjugate caps (MFCC) method is introduced for the efficient estimation of quantum mechanical (QM) interaction energies between nanomaterial (carbon nanotube, fullerene, and graphene surface) and ligand (charged and neutral). In the calculations, nanomaterials are partitioned into small fragments and conjugated caps that are properly capped, and the interaction energies can be obtained through the summation of QM calculations of the fragments from which the contribution of the conjugated caps is removed. All the calculations were performed by density functional theory (DFT) and dispersion contributions for the attractive interactions were investigated by dispersion corrected DFT method. The predicted interaction energies by MFCC at each computational level are found to give excellent agreement with full system (FS) calculations with the mean energy deviation just a fractional kcal/mol. The accurate determination of nanomaterial-ligand interaction energies by MFCC suggests that it is an effective method for performing QM calculations on nanomaterial-ligand systems. PMID:28300179

  7. Reconstructing interaction between dark energy and dark matter using Gaussian Processes

    Cai, Rong-Gen; Yang, Tao

    2015-01-01

    We present a non-parametric approach to reconstruct the interaction between dark energy and dark matter directly from SNIa Union 2.1 data using Gaussian Processes, which is a fully Bayesian approach for smoothing data. In this method, once the equation of state ($w$) of dark energy is specified, the interaction can be reconstructed with respect to redshift. For the decaying vacuum energy case with $w=-1$, the reconstructed interaction is consistent with the $\\Lambda$CDM model, namely, there is no evidence for the interaction. This also holds for the constant $w$ cases from $-0.9$ to $-1.1$ and for the CPL parameterization case. If the equation of state deviates obviously from $-1$, the reconstructed interaction exits at $95\\%$ confidence level. This shows the degeneracy between the interaction and the equation of state of dark energy when they get constraints from the observational data.

  8. Neutral current neutrino-nucleus interactions at intermediate energies

    Leitner, T; Mosel, U

    2006-01-01

    We have extended our model for charged current neutrino-nucleus interactions to neutral current reactions. For the elementary neutrino-nucleon interaction, we take into account quasielastic scattering, Delta excitation and the excitation of the resonances in the second resonance region. Our model for the neutrino-nucleus collisions includes in-medium effects such as Fermi motion, Pauli blocking, nuclear binding, and final-state interactions. They are implemented by means of the Giessen Boltzmann-Uehling-Uhlenbeck (GiBUU) coupled-channel transport model. This allows us to study exclusive channels, namely pion production and nucleon knockout. We find that final-state interactions modify considerably the distributions through rescattering, charge-exchange and absorption. Side-feeding induced by charge-exchange scattering is important in both cases. In the case of pions, there is a strong absorption associated with the in-medium pionless decay modes of the Delta, while nucleon knockout exhibits a considerable enh...

  9. Bianchi type I Universe and interacting ghost scalar fields models of dark energy

    Hossienkhani, H.

    2016-04-01

    We suggest a correspondence between interacting ghost dark energy model with the quintessence, tachyon and K-essence scalar field in a non-isotropic universe. This correspondence allows to reconstruct the potential and the dynamics for the scalar field of the interacting ghost dark energy model, which describe accelerated expansion of the universe. Our numerical result show the effects of the interaction and anisotropic on the evolutionary behavior the ghost scalar field models.

  10. Energy shift of interacting non-relativistic fermions in noncommutative space

    A. Jahan

    2005-06-01

    Full Text Available   A local interaction in noncommutative space modifies to a non-local one. For an assembly of particles interacting through the contact potential, formalism of the quantum field theory makes it possible to take into account the effect of modification of the potential on the energy of the system. In this paper we calculate the energy shift of an assembly of non-relativistic fermions, interacting through the contact potential in the presence of the two-dimensional noncommutativity.

  11. Interacting holographic and new agegraphic scalar fields models of dark energy in non-isotropic universe

    Hossienkhani, Hossien

    2016-01-01

    In this work, a correspondence between the interacting holographic, new agegraphic dark energy models, the quintessence, tachyon and K-essence scalar field in an anisotropic universe are investigated. The both the dynamics and potential of these scalar field models according to the evolutionary behavior of the interacting holographic/new agegraphic dark energy model are reconstructed. Our numerical result show the effects of the interaction and anisotropic on the evolutionary behaviour the holographic and new agegraphic scalar field models

  12. Energy for road passenger transport and sustainable development: assessing policies and goals interactions

    Meza, Maria Josefina Figueroa; Ribeiro, Suzana Kahn

    2013-01-01

    environmental problems, energy security concerns and dangerous climate change. This review explores a systematic approach to describe interactions documented in the literature, between policies targeting energy use in road passenger transport to reduce petroleum consumption and greenhouse gas emissions...... and sustainable development goals. Essential, uncertain and limited interactions are mapped out as a result, their overview indicates that a full reconciliation between these policies and sustainability goals is not always attainable. The careful alignment and contextual examination of interactions between...

  13. INTERMOLECULAR ENERGY AND SURFACE TENSION IN PURE NON AUTOASSOCIATED LIQUIDS

    Gabriel Hernández de la Torre

    2010-08-01

    Full Text Available Se deduce una ecuación para calcular la energía libre en la superficie de un líquido, como una función de las densidades ortobáricas. Se considera la contribución molecular al área de la superficie de moléculas globulares, moléculas planas y parafinas normales y se calcula la tensión superficial para las especies anteriores. Los valores calculados de la tensión superficial presentan excelente concordancia con los valores experimentales.

  14. Vibrational Spectra of β″-Type BEDT-TTF Salts: Relationship between Conducting Property, Time-Averaged Site Charge and Inter-Molecular Distance

    Takashi Yamamoto

    2012-07-01

    Full Text Available The relationship between the conducting behavior and the degree of charge fluctuation in the β″-type BEDT-TTF salts is reviewed from the standpoints of vibrational spectroscopy and crystal structure. A group of β″-type ET salts demonstrates the best model compounds for achieving the above relationship because the two-dimensional structure is simple and great diversity in conducting behavior is realized under ambient pressure. After describing the requirement for the model compound, the methodology for analyzing the results of the vibrational spectra is presented. Vibrational spectroscopy provides the time-averaged molecular charge, the charge distribution in the two-dimensional layer, and the inter-molecular interactions, etc. The experimental results applied to 2/3-filled and 3/4-filled β″-type ET salts are reported. These experimental results suggest that the conducting property, the difference in the time-averaged molecular charges between the ionic and neutral-like sites, the alternation in the inter-molecular distances and the energy levels in the charge distributions are relevant to one another. The difference in the time-averaged molecular charges, ∆ρ, is a useful criterion for indicating conducting behavior. All superconductors presented in this review are characterized as small but finite ∆ρ.

  15. Interactive Unified Dark Energy and Dark Matter from Scalar Fields

    Benisty, David; Guendelman, E. I.

    2017-01-01

    Here we generalize ideas of unified Dark Matter Dark Energy in the context of Two Measure Theories and of Dynamical space time Theories. In Two Measure Theories one uses metric independent volume elements and this allows to construct unified Dark Matter Dark Energy, where the cosmological constant appears as an integration constant associated to the eq. of motion of the measure fields. The Dynamical space time Theories generalize the Two Measure Theories by introducing a vector field whose eq...

  16. Correlation effects on the energy spectra of quantum dot electrons with harmonic model interactions

    2000-01-01

    The low-lying excitation energy spectra of two, three and five quantum dot electrons with harmonic model interactions in a large magnetic field are calculated by the Hartree-Fock(HF) methods. Correlation effects on the energy level structures are investigated by comparing the HF results with the exact ones. It is found that the pure collective excitations(center-of-mass mode quanta) existing in the exact energy spectra do not appear in the HF energy spectra. The degeneracies of energy levels are also related to the correlation interactions, especially in the energy spectrum of two electrons. In the cases of more than two electrons, as the electron-electron interaction strength is increased the HF energy levels exhibit more complex crossings than the exact ones.

  17. Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials.

    Price, Sarah L; Leslie, Maurice; Welch, Gareth W A; Habgood, Matthew; Price, Louise S; Karamertzanis, Panagiotis G; Day, Graeme M

    2010-08-14

    Crystal structure prediction for organic molecules requires both the fast assessment of thousands to millions of crystal structures and the greatest possible accuracy in their relative energies. We describe a crystal lattice simulation program, DMACRYS, emphasizing the features that make it suitable for use in crystal structure prediction for pharmaceutical molecules using accurate anisotropic atom-atom model intermolecular potentials based on the theory of intermolecular forces. DMACRYS can optimize the lattice energy of a crystal, calculate the second derivative properties, and reduce the symmetry of the spacegroup to move away from a transition state. The calculated terahertz frequency k = 0 rigid-body lattice modes and elastic tensor can be used to estimate free energies. The program uses a distributed multipole electrostatic model (Q, t = 00,...,44s) for the electrostatic fields, and can use anisotropic atom-atom repulsion models, damped isotropic dispersion up to R(-10), as well as a range of empirically fitted isotropic exp-6 atom-atom models with different definitions of atomic types. A new feature is that an accurate model for the induction energy contribution to the lattice energy has been implemented that uses atomic anisotropic dipole polarizability models (alpha, t = (10,10)...(11c,11s)) to evaluate the changes in the molecular charge density induced by the electrostatic field within the crystal. It is demonstrated, using the four polymorphs of the pharmaceutical carbamazepine C(15)H(12)N(2)O, that whilst reproducing crystal structures is relatively easy, calculating the polymorphic energy differences to the accuracy of a few kJ mol(-1) required for applications is very demanding of assumptions made in the modelling. Thus DMACRYS enables the comparison of both known and hypothetical crystal structures as an aid to the development of pharmaceuticals and other speciality organic materials, and provides a tool to develop the modelling of the

  18. Charged Current Neutrino Nucleus Interactions at Intermediate Energies

    Leitner, T; Mosel, U

    2006-01-01

    We have developed a model to describe the interactions of neutrinos with nucleons and nuclei, focusing on the region of the quasielastic and Delta(1232) peaks. We describe neutrino nucleon collisions with a fully relativistic formalism which incorporates state-of-the-art parametrizations of the form factors for both the nucleon and the N-Delta transition. The model has then been extended to finite nuclei, taking into account nuclear effects such as Fermi motion, Pauli blocking (both within the local density approximation), nuclear binding and final state interactions. The in-medium modification of the Delta resonance due to Pauli blocking and collisional broadening have also been included. Final state interactions are implemented by means of the Boltzmann-Uehling-Uhlenbeck (BUU) coupled-channel transport model. Results for charged current inclusive cross sections and exclusive channels as pion production and nucleon knockout are presented and discussed.

  19. Constraining the interacting dark energy models from weak gravity conjecture and recent observations

    Chen, Ximing; Pan, Nana; Gong, Yungui

    2010-01-01

    We examine the effectiveness of the weak gravity conjecture in constraining the dark energy by comparing with observations. For general dark energy models with plausible phenomenological interactions between dark sectors, we find that although the weak gravity conjecture can constrain the dark energy, the constraint is looser than that from the observations.

  20. Low energy electron interactions with complex biological targets

    Orlando, Thomas

    2012-10-01

    The low energy (1-25 eV) electron-induced damage of DNA oligomers have been examined both theoretically and experimentally. Specifically, elastic scattering of 5-30 eV electrons within B-DNA 5'-CCGGCGCCGG-3' and A-DNA 5'-CGCGAATTCGCG-3' sequences has been calculated using the separable representation of a free-space electron propagator and a curved wave multiple scattering formalism. The disorder brought about by the surrounding water and helical base stacking leads to featureless amplitude build-up of elastically scattered electrons on the sugars and phosphate groups for all energies between 5-30 eV. However, some constructive interference features arising from diffraction were revealed when examining the structural waters within the major groove. We correlated these scattering features with measured DNA single and double strand breaks. Compound resonance states involving interfacial water and excitation energies > 5 eV seem to be required for lethal double strand breaks. We have recently extended this work to excitation energies below 5 eV by examining the damage using Raman-microscopy and scanning electrostatic force microscopy. Very efficient damage via single strand breaks is observed below 5 eV excitation energies. This involves π* negative ion resonances that are initially localized on the bases but transferred to the σ* states of the sugar-phosphate bond. The efficacies of these channels depend upon the base-pair sequences as well as the presence of water.

  1. The effect of intermolecular hydrogen bonding on the fluorescence of a bimetallic platinum complex.

    Zhao, Guang-Jiu; Northrop, Brian H; Han, Ke-Li; Stang, Peter J

    2010-09-02

    The bimetallic platinum complexes are known as unique building blocks and arewidely utilized in the coordination-driven self-assembly of functionalized supramolecular metallacycles. Hence, photophysical study of the bimetallic platinum complexes will be very helpful for the understanding on the optical properties and further applications of coordination-driven self-assembled supramolecular metallacycles. Herein, we report steady-state and time-resolved spectroscopic experiments as well as quantum chemistry calculations to investigate the significant intermolecular hydrogen bonding effects on the intramolecular charge transfer (ICT) fluorescence of a bimetallic platinum compound 4,4'-bis(trans-Pt(PEt(3))(2)OTf)benzophenone 3 in solution. We demonstrated that the fluorescent state of compound 3 can be assigned as a metal-to-ligand charge transfer (MLCT) state. Moreover, it was observed that the formation of intermolecular hydrogen bonds can effectively lengthen the fluorescence lifetime of 3 in alcoholic solvents compared with that in hexane solvent. At the same time, the electronically excited states of 3 in solution are definitely changed by intermolecular hydrogen bonding interactions. As a consequence, we propose a new fluorescence modulation mechanism by hydrogen bonding to explain different fluorescence emissions of 3 in hydrogen-bonding solvents and nonhydrogen-bonding solvents.

  2. Low Energy X-Ray and Electron Interactions within Matter.

    1980-03-01

    Microscopy at Pomona College," Norelco Reporter, VII, 137 (1960). b."Isolation of Selected Elements with an Electron Microscope ," Norelco Reporter...38. "Measurement of Primary Electron Interaction Coefficients (500 to 1500 eV Region," Colloque International du C.N.R.S., Processus Electroniques

  3. Thioarsenides: A case for long-range Lewis acid-base-directed van der Waals interactions

    Gibbs, Gerald V.; Wallace, Adam F.; Downs, R. T.; Ross, Nancy L.; Cox, David F.; Rosso, Kevin M.

    2011-04-01

    Electron density distributions, bond paths, Laplacian and local energy density properties have been calculated for a number of As4Sn (n = 3,4,5) thioarsenide molecular crystals. On the basis of the distributions, the intramolecular As-S and As-As interactions classify as shared bonded interactions and the intermolecular As-S, As-As and S-S interactions classify as closed-shell van der Waals bonded interactions. The bulk of the intermolecular As-S bond paths link regions of locally concentrated electron density (Lewis base regions) with aligned regions of locally depleted electron density (Lewis acid regions) on adjacent molecules. The paths are comparable with intermolecular paths reported for several other molecular crystals that link aligned Lewis base and acid regions in a key-lock fashion, interactions that classified as long range Lewis acid-base directed van der Waals interactions. As the bulk of the intermolecular As-S bond paths (~70%) link Lewis acid-base regions on adjacent molecules, it appears that molecules adopt an arrangement that maximizes the number of As-S Lewis acid-base intermolecular bonded interactions. The maximization of the number of Lewis acid-base interactions appears to be connected with the close-packed array adopted by molecules: distorted cubic close-packed arrays are adopted for alacránite, pararealgar, uzonite, realgar and β-AsS and the distorted hexagonal close-packed arrays adopted by α- and β-dimorphite. A growth mechanism is proposed for thioarsenide molecular crystals from aqueous species that maximizes the number of long range Lewis acid-base vdW As-S bonded interactions with the resulting directed bond paths structuralizing the molecules as a molecular crystal.

  4. Heavy Quark Photoproduction in Coherent Interactions at High Energies

    Gonçalves, V P; Meneses, A R

    2009-01-01

    We calculate the inclusive and diffractive photoproduction of heavy quarks in proton-proton collisions at Tevatron and LHC energies, where the photon reaches energies larger than those ones accessible at DESY-HERA. The integrated cross section and the rapidity distributions for charm and bottom production are computed within the color dipole picture employing three phenomenological saturation models based on the Color Glass Condensate formalism. Our results demonstrate that the experimental analyzes of these reactions is feasible and that the cross sections are sensitive to the underlying parton dynamics.

  5. Decameron dynamics in the high energy antiproton interaction

    Kopeliovich, B.Z.; Zakharov, B.G.

    1988-08-25

    The asymptotics of high energy anti pp annihilation is expected to proceed via production of the three-sheet final state. This process corresponds to one of the absorptive parts of the decameron-colour decuplet-antidecuplet exchange in the anti pp forward elastic amplitude. We present a perturbative QCD estimation of the energy-independent decameron contribution to the annihilation cross section consistent with the experimental result of 1.5+-0.1 mb evaluated from the related decameron contribution to the difference of anti pp and pp multiplicity distributions.

  6. Theoretical approaches to low energy $\\bar{K}N$ interactions

    Cieply, Ales

    2016-01-01

    We provide a direct comparison of modern theoretical approaches based on the SU(3) chiral dynamics and describing the low energy $\\bar{K}N$ data. The model predictions for the $\\bar{K}N$ amplitudes and pole content of the models are discussed.

  7. Hubbard model for ultracold bosonic atoms interacting via zero-point-energy-induced three-body interactions

    Paul, Saurabh; Johnson, P. R.; Tiesinga, Eite

    2016-04-01

    We show that, for ultracold neutral bosonic atoms held in a three-dimensional periodic potential or optical lattice, a Hubbard model with dominant, attractive three-body interactions can be generated. In fact, we derive that the effect of pairwise interactions can be made small or zero starting from the realization that collisions occur at the zero-point energy of an optical lattice site and the strength of the interactions is energy dependent from effective-range contributions. We determine the strength of the two- and three-body interactions for scattering from van der Waals potentials and near Fano-Feshbach resonances. For van der Waals potentials, which for example describe scattering of alkaline-earth atoms, we find that the pairwise interaction can only be turned off for species with a small negative scattering length, leaving the 88Sr isotope a possible candidate. Interestingly, for collisional magnetic Feshbach resonances this restriction does not apply and there often exist magnetic fields where the two-body interaction is small. We illustrate this result for several known narrow resonances between alkali-metal atoms as well as chromium atoms. Finally, we compare the size of the three-body interaction with hopping rates and describe limits due to three-body recombination.

  8. High-energy interactions in Kinetic Inductance Detectors arrays

    D'Addabbo, A; Goupy, J; Benoit, A; Bourrion, O; Catalano, A; Macias-Perez, J F; Monfardini, A

    2015-01-01

    The impacts of Cosmic Rays on the detectors are a key problem for space-based missions. We are studying the effects of such interactions on arrays of Kinetic Inductance Detectors (KID), in order to adapt this technology for use on board of satellites. Before proposing a new technology such as the Kinetic Inductance Detectors for a space-based mission, the problem of the Cosmic Rays that hit the detectors during in-flight operation has to be studied in detail. We present here several tests carried out with KID exposed to radioactive sources, which we use to reproduce the physical interactions induced by primary Cosmic Rays, and we report the results obtained adopting different solutions in terms of substrate materials and array geometries. We conclude by outlining the main guidelines to follow for fabricating KID for space-based applications.

  9. Probing contact interactions at high energy lepton colliders

    Cheung, K. [Univ. of Texas, Austin, TX (United States); Godfrey, S. [Carleton Univ., Ottawa, Ontario (Canada). Ottawa Carleton Inst. for Physics; Hewett, J.A. [Stanford Linear Accelerator Center, Menlo Park, CA (United States)

    1996-12-01

    Fermion compositeness and other new physics can be signaled by the presence of a strong four-fermion contact interaction. Here the authors present a study of {ell}{ell}qq and {ell}{ell}{ell}{prime}{ell}{prime} contact interactions using the reactions: {ell}{sup +}{ell}{sup {minus}} {r_arrow} {ell}{prime}{sup +} {ell}{prime}{sup {minus}}, b{anti b}, c{anti c} at future e{sup +}e{sup {minus}} linear colliders with {radical}s = 0.5--5 TeV and {mu}{sup +}{mu}{sup {minus}} colliders with {radical}s = 0.5, 4 TeV. They find that very large compositeness scales can be probed at these machines and that the use of polarized beams can unravel their underlying helicity structure.

  10. Exact kinetic energy enables accurate evaluation of weak interactions by the FDE-vdW method

    Sinha, Debalina; Pavanello, Michele, E-mail: m.pavanello@rutgers.edu [Department of Chemistry, Rutgers University, Newark, New Jersey 07102 (United States)

    2015-08-28

    The correlation energy of interaction is an elusive and sought-after interaction between molecular systems. By partitioning the response function of the system into subsystem contributions, the Frozen Density Embedding (FDE)-vdW method provides a computationally amenable nonlocal correlation functional based on the adiabatic connection fluctuation dissipation theorem applied to subsystem density functional theory. In reproducing potential energy surfaces of weakly interacting dimers, we show that FDE-vdW, either employing semilocal or exact nonadditive kinetic energy functionals, is in quantitative agreement with high-accuracy coupled cluster calculations (overall mean unsigned error of 0.5 kcal/mol). When employing the exact kinetic energy (which we term the Kohn-Sham (KS)-vdW method), the binding energies are generally closer to the benchmark, and the energy surfaces are also smoother.

  11. The continuous tower of scalar fields as a system of interacting dark matter–dark energy

    Paulo Santos

    2015-10-01

    Full Text Available This paper aims to introduce a new parameterisation for the coupling Q in interacting dark matter and dark energy models by connecting said models with the Continuous Tower of Scalar Fields model. Based upon the existence of a dark matter and a dark energy sectors in the Continuous Tower of Scalar Fields, a simplification is considered for the evolution of a single scalar field from the tower, validated in this paper. This allows for the results obtained with the Continuous Tower of Scalar Fields model to match those of an interacting dark matter–dark energy system, considering that the energy transferred from one fluid to the other is given by the energy of the scalar fields that start oscillating at a given time, rather than considering that the energy transference depends on properties of the whole fluids that are interacting.

  12. Low-energy ions interacting with anthracene molecules and clusters

    Rousseau, P., E-mail: prousseau@ganil.fr [CEA, UMR 6252 CIMAP, Boulevard Henri Becquerel, BP 5133, F-14070 Caen cedex 5 (France); CNRS, UMR 6252 CIMAP, Boulevard Henri Becquerel, BP 5133, F-14070 Caen cedex 5 (France); ENSICAEN, UMR 6252 CIMAP, Boulevard Henri Becquerel, BP 5133, F-14070 Caen cedex 5 (France); Universite de Caen Basse-Normandie, UMR 6252 CIMAP, Boulevard Henri Becquerel, BP 5133, F-14070 Caen cedex 5 (France); Lawicki, A. [CEA, UMR 6252 CIMAP, Boulevard Henri Becquerel, BP 5133, F-14070 Caen cedex 5 (France); CNRS, UMR 6252 CIMAP, Boulevard Henri Becquerel, BP 5133, F-14070 Caen cedex 5 (France); ENSICAEN, UMR 6252 CIMAP, Boulevard Henri Becquerel, BP 5133, F-14070 Caen cedex 5 (France); Universite de Caen Basse-Normandie, UMR 6252 CIMAP, Boulevard Henri Becquerel, BP 5133, F-14070 Caen cedex 5 (France); Holm, A.I.S. [Department of Physics, Stockholm University, AlbaNova University Center, S-10691 Stockholm (Sweden); Capron, M.; Maisonny, R.; Maclot, S.; Lattouf, E. [CEA, UMR 6252 CIMAP, Boulevard Henri Becquerel, BP 5133, F-14070 Caen cedex 5 (France); CNRS, UMR 6252 CIMAP, Boulevard Henri Becquerel, BP 5133, F-14070 Caen cedex 5 (France); ENSICAEN, UMR 6252 CIMAP, Boulevard Henri Becquerel, BP 5133, F-14070 Caen cedex 5 (France); Universite de Caen Basse-Normandie, UMR 6252 CIMAP, Boulevard Henri Becquerel, BP 5133, F-14070 Caen cedex 5 (France); Johansson, H.A.B.; Seitz, F. [Department of Physics, Stockholm University, AlbaNova University Center, S-10691 Stockholm (Sweden); and others

    2012-05-15

    The interaction of slow ions (v{approx}0.4a.u.) with a small polycyclic aromatic hydrocarbon, namely anthracene (C{sub 14}H{sub 10}), is studied in the gas-phase either with the isolated molecule or with a pure cluster target. We discuss the ionization and fragmentation of the molecule with respect to the projectile charge state, i.e. for singly charged He{sup +} ions and for multiply charged Xe{sup 20+} ions. For the isolated C{sub 14}H{sub 10}, single or multiple ionization of the molecule occurs under ion impact. The (multi) cation relative yields are compared with those obtained by other ionization methods (electron and fs-laser). The molecular dissociation occurs by loss of hydrogen and small hydrocarbon molecules, leading to the formation of C{sub n}H{sub x} cations. The interaction of Xe{sup 20+} with C{sub 14}H{sub 10} clusters gives surprising results, i.e. the emission of hotter monomer compared to the interaction with He{sup +}.

  13. Quantum Field Theory of Interacting Dark Matter/Dark Energy: Dark Monodromies

    D'Amico, Guido; Hamill, Teresa; Kaloper, Nemanja

    2016-01-01

    We discuss how to formulate a quantum field theory of dark energy interacting with dark matter. We show that the proposals based on the assumption that dark matter is made up of heavy particles with masses which are very sensitive to the value of dark energy are strongly constrained. Quintessence-generated long range forces and radiative stability of the quintessence potential require that such dark matter and dark energy are completely decoupled. However, if dark energy and a fraction of dar...

  14. Resolving solvophobic interactions inferred from experimental solvation free energies and evaluated from molecular simulations

    Barnett, J. Wesley; Bhutta, Amna; Bierbrier, Sarah C.; da Silva Moura, Natalia; Ashbaugh, Henry S.

    2017-01-01

    Ben-Naim estimated the solvent-mediated interaction between methanes based on experimental solvation free energy differences between chemically similar hydrocarbons. Interactions were predicted to be strongest in water, dominated by characteristic entropic gains. We use molecular simulations in combination with an empirical interpolation procedure that bridges interactions from outside methane's excluded volume down to overlap to test Ben-Naim's estimates. While Ben-Naim's approach captures many distinctive trends, the alchemical differences between methane and a methyl unit play a non-trivial role on the predicted association strength and the sign of enthalpic and entropic components of the interaction free energy in water and ethanol.

  15. Dynamics of energy harvesting backpack with human being interaction

    Yuan, Yue; Zuo, Lei

    2016-04-01

    In last ten years, a lot of researchers have begun to look into obtaining electricity from the movement between human and their backpack that occurs during walking. In this paper, an innovative, elastically-suspended backpack with mechanical motion rectifier (MMR) based energy harvester is developed to generate electricity with high efficiency and reliability. Up to 28 Watts peak electrical power can be produced by the MMR based backpack energy harvester. A dynamic model for the system is presented along with experimental results. Three dual mass models for different distinct harvesters: pure viscous, non MMR, and MMR, are proposed, and a comparison in the output power and human comfort between the three models is discussed.

  16. High-energy tail distributions and resonant wave particle interaction

    Leubner, M. P.

    1983-01-01

    High-energy tail distributions (k distributions) are used as an alternative to a bi-Lorentzian distribution to study the influence of energetic protons on the right- and left-hand cyclotron modes in a hot two-temperature plasma. Although the parameters are chosen to be in a range appropriate to solar wind or magnetospheric configurations, the results apply not only to specific space plasmas. The presence of energetic particles significantly alters the behavior of the electromagnetic ion cyclotron modes, leading to a wide range of unstable frequencies and increased growth rates. From the strongly enhanced growth rates it can be concluded that high-energy tail distributions should not show major temperature anisotropies, which is consistent with observations.

  17. An Interactive Environmental Economy Model for Energy Cycle in Iran

    M Shafie-Pour Motlagh, MM Farsiabi, HR Kamalan

    2005-04-01

    Full Text Available The growing world economy calls for saving natural resources with sustainable development framework. This paper intends to look at the environment-energy interface (impacts on the environment stemming form the energy sector and to propose measures for reducing this impact without trying to impede economic development. In addition, this paper estimates the amounts of energy subsidies about 20% of Gross Domestic Product (GDP in 2019 if the conditions do not change. Meanwhile, environmental damage from air pollution has been assessed by scaling according to GDP per capita measured in purchase power parity (PPP terms. Using this approach, the total damage from air pollution in 2001 was assessed about $7billion; equivalent to 8.4% of nominal GDP. Lacking price reform and control policies, the authors estimate that damage in Iran will grow to 10.9% of GDP by 2019. In line with difficulties of eliminating subsidies, a list of 25 measures has been analyzed, using the environmental cost-benefit analysis and based on cost-effectiveness of the policies to verify which ones would be implemented. Finally the financial effects of implementing different combinations of price reform and carrying out those policies on the state budget, damage costs and subsidies have been calculated.

  18. Managing Interactions Between Carbon Pricing and Existing Energy Policies. Guidance for Policymakers

    Hood, Christina

    2013-07-01

    Carbon pricing can be a key policy tool to help countries move their energy sectors onto a cleaner development path. One important issue to consider when introducing carbon pricing is how it will integrate with other energy policies that also reduce greenhouse gas emissions, including policies to support low-carbon technologies (such as renewable energy) and energy efficiency programmes. Poor policy integration can undermine energy security and affordability, and affect the performance of renewable energy policies and energy markets. Climate objectives can also be undermined, through low and uncertain carbon prices and the risk of stop-start policy. Understanding how to manage policy interactions can improve the climate and energy policy package, reducing the trade-offs and advancing the synergies between energy and climate objectives. This will benefit the country in terms of a more effective and lower-cost low-carbon development path, as well as supporting a more energy-secure future.

  19. Market power in interactive environmental and energy markets

    Amundsen, Eirik S; Nese, Gjermund

    2016-01-01

    A market for tradable green certificates (TGCs) is strongly interwoven in the electricity market in that the producers of green electricity are also the suppliers of TGCs. Therefore, strategic interaction may result. We formulate an analytic equilibrium model for simultaneously functioning...... electricity and TGC markets, and focus on the role of market power (i.e., Stackelberg leadership). One result is that a certificate system faced with market power may collapse into a system of per-unit subsidies. Also, the model shows that TGCs may be an imprecise instrument for regulating the generation...

  20. Reconciling CMB and structure growth measurements with dark energy interactions

    Pourtsidou, Alkistis; Tram, Thomas

    2016-08-01

    We study a coupled quintessence model with pure momentum exchange and present the effects of such an interaction on the cosmic microwave background (CMB) and matter power spectrum. For a wide range of negative values of the coupling parameter β structure growth is suppressed and the model can reconcile the tension between cosmic microwave background observations and structure growth inferred from cluster counts. We find that this model is as good as Λ CDM for CMB and baryon acoustic oscillation data, while the addition of cluster data makes the model strongly preferred, improving the best-fit χ2 value by more than 16.

  1. Low-energy negative muon interaction with matter

    Danev, Petar; Bakalov, Dimitar; Mocchiutti, Emiliano; Stoilov, Mihail; Vacchi, Andrea

    2015-01-01

    The interaction of negatively charged muons with solid material layers of aluminum, gold, stainless steel, polystyrene and gaseous hydrogen is studied by Monte Carlo methods. Empirical expressions for the functional dependence of the final muon momentum and spatial distribution on the parameters of the media and on initial muon momenta up to 75 MeV/c are derived. These results help restrict to a narrower range the search for optimal parameters in full scale MC simulations of experiments with light gas muonic atoms.

  2. Nordic hydrogen energy foresight - challenges of managing the interactive process

    Eerola, A.; Loikkanen, T.; Koljonen, T.

    2005-01-01

    features of the project. The foresight process included a series of interactive workshops, supported by systems analysis and assessment of technical developments. The project partners and others interestedin the topic were linked by an informative project website. The aim of the project was to provide...... of the project in the light of a dynamic model ofshared knowledge creation. In particular, the ways in which the design and the methodological tools facilitated the process and its management are discussed. Some suggestions for forthcoming foresight exercises are also presented....

  3. Energy transfer and energy absorption in photon interactions with matter revisited: A step-by-step illustrated approach

    Abdel-Rahman, W., E-mail: wabdel@medphys.mcgill.c [Department of Medical Physics, McGill University Health Centre, Medical Physics Unit, 1650 avenue Cedar, Montreal, Quebec, H3G 1A4 (Canada); Podgorsak, E.B. [Department of Medical Physics, McGill University Health Centre, Medical Physics Unit, 1650 avenue Cedar, Montreal, Quebec, H3G 1A4 (Canada)

    2010-05-15

    A clear understanding of energy transfer and energy absorption in photon interactions with matter is essential for the understanding of radiation dosimetry and development of new dosimetry techniques. The concepts behind the two quantities have been enunciated many years ago and described in many scientific papers, review articles, and textbooks. Data dealing with energy transfer and energy absorption as well as the associated mass energy transfer coefficient and the mass energy absorption coefficient are readily available in web-based tabular forms. However, tables, even when available in detailed and easy to access form, do not lend themselves to serve as visual aid to promote better understanding of the dosimetric quantities related to energy transfer and energy absorption as well as their relationship to the photon energy and absorber atomic number. This paper uses graphs and illustrations, in addition to well-known mathematical relationships, to guide the reader in a systematic manner through the various stages involved in the derivation of energy absorbed in medium and its associated quantity, the mass energy absorption coefficient, from the mass attenuation coefficient.

  4. Energy transfer and energy absorption in photon interactions with matter revisited: A step-by-step illustrated approach

    Abdel-Rahman, W.; Podgorsak, E. B.

    2010-05-01

    A clear understanding of energy transfer and energy absorption in photon interactions with matter is essential for the understanding of radiation dosimetry and development of new dosimetry techniques. The concepts behind the two quantities have been enunciated many years ago and described in many scientific papers, review articles, and textbooks. Data dealing with energy transfer and energy absorption as well as the associated mass energy transfer coefficient and the mass energy absorption coefficient are readily available in web-based tabular forms. However, tables, even when available in detailed and easy to access form, do not lend themselves to serve as visual aid to promote better understanding of the dosimetric quantities related to energy transfer and energy absorption as well as their relationship to the photon energy and absorber atomic number. This paper uses graphs and illustrations, in addition to well-known mathematical relationships, to guide the reader in a systematic manner through the various stages involved in the derivation of energy absorbed in medium and its associated quantity, the mass energy absorption coefficient, from the mass attenuation coefficient.

  5. Negative Emotional Energy: A Theory of the “Dark-Side” of Interaction Ritual Chains

    David Boyns

    2015-02-01

    Full Text Available Randall Collins’ theory of interaction ritual chains is widely cited, but has been subject to little theoretical elaboration. One reason for the modest expansion of the theory is the underdevelopment of the concept of emotional energy. This paper examines emotional energy, related particularly to the dynamics of negative experiences. It asks whether or not negative emotions produce emotional energies that are qualitatively distinct from their positive counterparts. The analysis begins by tracing the development of Interaction Ritual Theory, and summarizes its core propositions. Next, it moves to a conceptualization of a “valenced” emotional energy and describes both “positive” and “negative” dimensions. Six propositions outline the central dynamics of negative emotional energy. The role of groups in the formation of positive and negative emotional energy are considered, as well as how these energies are significant sources of sociological motivation.

  6. Probing the imprint of interacting dark energy on very large scales

    Duniya, Didam; Maartens, Roy

    2015-01-01

    The observed galaxy power spectrum acquires relativistic corrections from lightcone effects, and these corrections grow on very large scales. Future galaxy surveys in optical, infrared and radio bands will probe increasingly large wavelength modes and reach higher redshifts. In order to exploit the new data on large scales, an accurate analysis requires inclusion of the relativistic effects. This is especially the case for primordial non-Gaussianity and for extending tests of dark energy models to horizon scales. Here we investigate the latter, focusing on models where the dark energy interacts non-gravitationally with dark matter. Interaction in the dark sector can also lead to large-scale deviations in the power spectrum. If the relativistic effects are ignored, the imprint of interacting dark energy will be incorrectly identified and thus lead to a bias in constraints on interacting dark energy on very large scales.

  7. Interaction energies of CO2·amine complexes: effects of amine substituents.

    Jorgensen, Kameron R; Cundari, Thomas R; Wilson, Angela K

    2012-10-25

    To focus on the identification of potential alternative amine carbon capture compounds, CO(2) with methyl, silyl, and trifluoromethyl monosubstituted and disubstituted amine compounds were studied. Interaction energies of these CO(2)·amine complexes were determined via two methods: (a) an ab initio composite method, the correlation consistent composite approach (ccCA), to determine interaction energies and (b) density functional theories, B3LYP/aug-cc-pVTZ and B97D/aug-cc-pVTZ. Substituent effects on the interaction energies were examined by interchanging electron donating and electron withdrawing substituents on the amine compounds. The calculations suggested two different binding modes, hydrogen bonding and acid-base interactions, which arise from the modification of the amine substituents, echoing previous work by our group on modeling protein·CO(2) interactions. Recommendations have been noted for the development of improved amine scrubber complexes.

  8. Gamma-Ray Bursts and Dark Energy - Dark Matter interaction

    Barreiro, T; Torres, P

    2010-01-01

    In this work Gamma Ray Burst (GRB) data is used to place constraints on a putative coupling between dark energy and dark matter. Type Ia supernovae (SNe Ia) constraints from the Sloan Digital Sky Survey II (SDSS-II) first-year results, the cosmic microwave background radiation (CMBR) shift parameter from WMAP seven year results and the baryon acoustic oscillation (BAO) peak from the Sloan Digital Sky Survey (SDSS) are also discussed. The prospects for the field are assessed, as more GRB events become available.

  9. Low-energy cosmic ray protons from nuclear interactions of cosmic rays with the interstellar medium.

    Wang, H. T.

    1973-01-01

    The intensity of low-energy (less than 100 MeV) protons from nuclear interactions of higher-energy (above 100 MeV) cosmic rays with the interstellar medium is calculated. The resultant intensity in the 10- to 100-MeV range is larger by a factor of 3-5 than the observed proton intensity near earth. The calculated intensity from nuclear interactions constitutes a lower limit on the actual proton intensity in interstellar space.

  10. Strongly Interacting Matter at Very High Energy Density

    McLerran, L.

    2011-06-05

    The authors discuss the study of matter at very high energy density. In particular: what are the scientific questions; what are the opportunities to makes significant progress in the study of such matter and what facilities are now or might be available in the future to answer the scientific questions? The theoretical and experimental study of new forms of high energy density matter is still very much a 'wild west' field. There is much freedom for developing new concepts which can have order one effects on the way we think about such matter. It is also a largely 'lawless' field, in that concepts and methods are being developed as new information is generated. There is also great possibility for new experimental discovery. Most of the exciting results from RHIC experiments were unanticipated. The methods used for studying various effects like flow, jet quenching, the ridge, two particle correlations etc. were developed as experiments evolved. I believe this will continue to be the case at LHC and as we use existing and proposed accelerators to turn theoretical conjecture into tangible reality. At some point this will no doubt evolve into a precision science, and that will make the field more respectable, but for my taste, the 'wild west' times are the most fun.

  11. TIGGERC: Turbomachinery interactive grid generator energy distributor and restart code

    Miller, David P.

    1992-01-01

    A two dimensional multi-block grid generator was developed for a new design and analysis system for studying multi-blade row turbomachinery problems with an axisymmetric viscous/inviscid 'average passage' through flow code. TIGGERC is a mouse driven, fully interactive grid generation program which can be used to modify boundary coordinates and grid packing. TIGGERC generates grids using a hyperbolic tangent or algebraic distribution of grid points on the block boundaries and the interior points of each block grid are distributed using a transfinite interpolation approach. TIGGERC generates a blocked axisymmetric H grid, C grid, I grid, or O grid for studying turbomachinery flow problems. TIGGERC was developed for operation on small high speed graphic workstations.

  12. Self-energy and interaction energy of stacking fault in fcc metals calculated by embedded-atom method

    何刚; 戎咏华; 徐祖耀

    2000-01-01

    The stacking fault energies of five fcc metals (Cu, Ag, Au, Ni and Al) with various quan-tivalences have been calculated by embedded-atom method (EAM). It indicated that the stacking fault energy is mainly determined by the metallic bond-energy and the lattice constant. Thus, monovalent fcc metals should have different stacking fault energies, contrary to Attree’s conclusion. The interaction energy between stacking faults one I 111 I layer apart in a fcc metal is found to be 1/40-1/250 of its self-energy, while it becomes zero when the two stacking faults are two layers apart. The twin energy is just half of the energy of intrinsic stacking fault energy without the consideration of lattice relaxation and the energy of a single intrinsic stacking fault is almost the same as that of extrinsic stacking fault, which are consistent with the results from the calculation of Lennard-Jones force between atoms, but differ from Attree’s result.

  13. Resonance interaction energy between two accelerated identical atoms in a coaccelerated frame and the Unruh effect

    Zhou, Wenting; Rizzuto, Lucia

    2016-01-01

    We investigate the resonance interaction energy between two uniformly accelerated identical atoms, interacting with the scalar field or the electromagnetic field in the vacuum state, in the reference frame coaccelerating with the atoms. We assume that one atom is excited and the other in the ground state, and that they are prepared in their correlated symmetric or antisymmetric state. Using perturbation theory, we separate, at the second order in the atom-field coupling, the contributions of vacuum fluctuations and radiation reaction field to the energy shift of the interacting system. We show that only the radiation reaction term contributes to the resonance interaction between the two atoms, while Unruh thermal fluctuations, related to the vacuum fluctuations contribution, do not affect the resonance interatomic interaction. We also show that the resonance interaction between two uniformly accelerated atoms, recently investigated in the comoving (locally inertial) frame, can be recovered in the coaccelerate...

  14. Modeling of the intermolecular Force-Induced Adhesion in Freestanding Nanostructures Made of Nano-beams

    Alireza Yekrangi

    2015-11-01

    Full Text Available Among the intermolecular interactions, the Casimir and van der Waals forces are the most important forces that highly affect the behavior of nanostructures. This paper studies the effect of such forces on the adhesion of cantilever freestanding nanostructures. The nanostructures are made of a freestanding nano-beam which is suspended between two upper and lower conductive surfaces. The linear spring model is applied to derive the elastic force. The Lumped Parameter Model (LPM is used to obtain constitutive equations of the systems. The maximum length of the nano-beam which prevents the adhesion is computed. Results of this study are useful for design and development of miniature devices.

  15. Testing the Interaction between Dark Energy and Dark Matter with Planck Data

    Costa, André A; Wang, Bin; Ferreira, Elisa G M; Abdalla, E

    2013-01-01

    Interacting Dark Energy and Dark Matter is used to go beyond the standard cosmology. We base our arguments on Planck data and conclude that an interaction is compatible with the observations and can provide a strong argument towards consistency of different values of cosmological parameters.

  16. Pion- and proton-nucleus interactions at intermediate energy

    Dehnhard, D.

    1992-12-01

    We report on scattering and reaction experiments on light nuclei using the [pi]-meson and proton beams from the Los Alamos Meson Physics Facility (LAMPF) and the Indiana University Cyclotron Facility (IUCF). Differential cross sections, cross section asymmetries, and angular correlation functions have been measured in order to test models of the reaction mechanism and of nuclear structure. At LAMPF we have measured asymmetries for pion scattering from polarized [sup 13]C which are uniquely sensitive to the isoscalar spin density. In order to determine details of the reaction mechanism, we have obtained approval for a scattering experiment on polarized [sup 3]He for which the nuclear structure is very well known. We have completed data taking for two studies of elastic scattering of [pi][sup +] from [sup 6]Li and [sup l3]C. The detailed differential cross sections from these experiments will be used to constrain theoretical analyses of previous polarization experiments done at the Pierre-Scherrer-Institute (PSI) and at LAMPF. We have analyzed [pi]-triton coincidence events from the [sup 4]He([pi],[pi][prime] t)p reaction and have found evidence for direct triton knockout from [sup 4]He. We have extended these angular correlation measurements to higher energies and to [sup 2]H and [sup 3]He targets. At IUCF we have performed the first [sup 4]He(p,n) experiment at intermediate energies, T[sub p] = 100, 147, and 200 MeV, in a search for previously reported narrow states in [sup 4]Li of widths of [approx] 1 MeV. Within the statistics of the data we have found no evidence for such narrow structures.

  17. Interactions in the energy supply system. Mechanisms - interactions - examples. An analysis; Wechselwirkungen im Energiesystem. Mechanismen - Interaktionen - Beispiele. Analyse

    Ausfelder, Florian; Wagemann, Kurt [DECHEMA Deutsche Gesellschaft fuer Chemische Technik und Biotechnologie e.V., Frankfurt am Main (Germany); Drake, Frank-Detlef [RWE Energie AG, Essen (Germany); Paschke, Marian [Hamburg Univ. (Germany); Schueth, Ferdi [Max-Planck-Institut fuer Kohlenforschung, Muelheim an der Ruhr (Germany); Themann, Michael [Rheinisch-Westfaelisches Institut fuer Wirtschaftsforschung (RWI), Essen (Germany); Wagner, Hermann-Josef [Bochum Univ. (Germany)

    2015-02-15

    In embarking on the energy turnaround Germany has taken upon itself one of the greatest self-chosen challenges of the future, namely to transform the energy supply system from being predominantly dependent on fossil fuels to relying almost entirely on renewable energy resources. The driving goal behind this project, which has wide public acceptance, is to ensure that our energy supply remains sustainable, safe and affordable. This transformation process by a successful industrial nation is being followed abroad with great interest. The present document does not undertake a political assessment of the energy turnaround or its goals. It rather focuses on an analysis of effects brought about by individual measures on the system as a whole. This systemic view opens up a new perspective on the ''engine room'' of the energy turnaround. It allows one to inquire whether a given measure actually fulfils the expectations that have been placed in it for the system as a whole - expectations that are often born from too narrow a perspective - or whether it is having unexpected, undesirable effects. These can impact on the effectiveness of a specific measure in realising the goals of the energy turnaround. The authors believe that having as precise knowledge as possible of these systemic interactions is a fundamental prerequisite to managing the energy turnaround in such a way that its goals are achieved as effectively and efficiently as possible.

  18. Revision of the high energy hadronic interaction models PHOJET/DPMJET-III

    Fedynitch, A

    2015-01-01

    The high-energy hadronic interaction model DPMJET-III is responsible for simulating nuclear interactions in the particle simulation package FLUKA. On the level of individual nucleon interactions it employs PHOJET, which provides sophisticated forward physics and diffraction models. This paper summarizes some of the recent developments, in particular regarding minimum-bias physics at the LHC, which apply to DPMJET-III and PHOJET at the same time.

  19. Energy levels and exchange interactions of spin clusters

    Belorizky, E.

    1993-02-01

    We first describe a simple method for diagonalizing the isotropic exchange Hamiltonian of a cluster of N spins in the most general case where all the exchange constants are different. The technique, based on the rotation invariance of the system, leads to a considerable reduction of the total matrix. Simple expressions of the magnetization and susceptibility are provided and an example of the determination of the exchange constants of a complex with five Cu^{2+} ions is given. It is also shown that for a large variety of spin configurations occuring in metal complexes, it is possible to diagonalize the dominant isotropic exchange spin hamiltonian in a straightforward way by using recoupling techniques. This allows to solve problems up to a nine spin cluster with spins having different g values. This survey is pursued by the theoretical approach of the magnetic properties of interacting spins on a finite ring with a detailed study of an oligonuclear metal nitroxide complex formed by six Mn^{2+}(S = 5/2) and six free radicals (s = 1/2). The temperature behaviour of the susceptibility is interpreted with a semi-classical model of a cyclic alternate finite chain. Finally we give a procedure for determining the three exchange constants of three spin 1/2 coupled by isotropic exchange constants in the unsolved case where these constants are all dilferent. Nous décrivons d'abord une méthode simple pour diagonaliser l'Hamiltonien d'échange isotrope d'un cluster de N spins dans le cas le plus général où toutes les constantes d'échange sont différentes. La technique, basée sur l'invariance rotationnelle du système, conduit à une réduction considérable de la matrice totale. On donne des expressions simples de l'aimantation et de la susceptibilité et la méthode est appliquée à la détermination des interactions d'échange d'un complexe comprenant cinq ions Cu^{2+}. On montre également que pour une assez grande variété de configurations de spins pr

  20. Les interactions énergie-économie. Le modèle Mini-DMS-Energie Energy-Economics Interactions. The Mini-Dms- Energie Model

    Morand J. P.

    2006-11-01

    Full Text Available Le modèle Mini-DMS Énergie a été construit à partir de Mini-DMS, modèle macroéconomique de petite taille (120 équations décrivant les principaux mécanismes de l'économie française, pour étudier les problèmes touchant le domaine de l'énergie ; cet aspect, sous ces diverses formes (offre, demande prix a donc été considérablement détaillé, permettant une analyse assez fine, tandis que la présence du cadre macroéconomique fournit une description des interactions avec le reste de l'économie. Le modèle, mis au point par l'Institut National de la Statistique et des Études Économiques ( INSEE en collaboration avec divers organismes concernées (dont l'Institut Français du Pétrole (lFP, est actuellement opérationnel et va servir à partir du second trimestre 1982, à l'étude de scénarios et de variantes à long terme. Cet article en donne une présentation d'ensemble en insistant sur les aspects les plus originaux. The Mini-DMS Energiemodel was built from the small-size (120 equations macroeconomic Mini-DMS model describing the main mechanisms of the French economy so as to analyze problems having to do with the field of energy. This aspect in its different forms (supply, demand, prices has thus been greatly detailed for the sake of making discriminating analyses, while the presence of the macroeconomic setting provides a description of the interactions with the rest of the economy. The model was developed by Institut National de la Statistique et des Études Économiques (INSEE in cooperation with various organizations involved (including Institut Français du Pétrole (lFP. It is now operational and, beginning in the second quarter of 1982, will be used for investigating long-range scenarios and variants. This article gives an overall description of the model with emphasis on the most original aspects.

  1. Towards hot electron mediated charge exchange in hyperthermal energy ion-surface interactions

    Ray, M. P.; Lake, R. E.; Thomsen, Lasse Bjørchmar;

    2010-01-01

    electrons useful for driving chemical reactions at surfaces. Using the binary collision approximation and a nonadiabatic model that takes into account the time-varying nature of the ion–surface interaction, the energy loss of the ions is reproduced. The energy loss for Na + ions incident on the devices...

  2. Fractional energy states of strongly-interacting bosons in one dimension

    Zinner, Nikolaj Thomas; G. Volosniev, A.; V. Fedorov, D.;

    2014-01-01

    We study two-component bosonic systems with strong inter-species and vanishing intra-species interactions. A new class of exact eigenstates is found with energies that are {\\it not} sums of the single-particle energies with wave functions that have the characteristic feature that they vanish over...

  3. Ultra-high energy interaction on accelerators and in cosmic rays.

    Nikolskij, S. I.

    1989-03-01

    The violations of Feinman scaling, accelerator data concerning multiproduction hadron scaling, and relations between the real and imaginary parts of the forward elastic scattering amplitude in pp collisions are discussed. Experimental cosmic ray data indicate the existence of some new energy-threshold processes of the multiproduction of photons and leptons in hadron interaction at ultra-high energies.

  4. Energy Expenditure during Physically Interactive Video Game Playing in Male College Students with Different Playing Experience

    Sell, Katie; Lillie, Tia; Taylor, Julie

    2008-01-01

    Objective: Researchers have yet to explore the effect of physically interactive video game playing on energy expenditure, despite its potential for meeting current minimal daily activity and energy expenditure recommendations. Participants and Methods: Nineteen male college students-12 experienced "Dance Dance Revolution" (DDR) players and 7…

  5. Interactions among energy consumption, economic development and greenhouse gas emissions in Japan after World War II

    The long-term dynamic changes in the triad, energy consumption, economic development, and Greenhouse gas (GHG) emissions, in Japan after World War II were quantified, and the interactions among them were analyzed based on an integrated suite of energy, emergy and economic indices...

  6. Pion- and proton-nucleus interactions at intermediate energy

    Dehnhard, D.

    1992-02-01

    {pi}-meson and proton beams from the Los Alamos Meson Physics Facility (LAMPF) and the Indiana University Cyclotron Facility (IUCF) were used in scattering and reaction experiments on atomic nuclei. The experimental data allow tests of models of the reaction mechanism and of nuclear structure. For example, the asymmetries observed in a pion scattering experiment on polarized {sup 13}C nuclei were found to contain unique information on the isoscalar spin density. However, further experiments on polarized nuclei of simpler structure are needed to provide the data for a thorough analysis of the reaction mechanism. For this reason a pion scattering experiment on a polarized {sup 3}He target is planned and a high-resolution study on {sup 6}Li({pi},{pi}{prime}) will be done. An analysis of {pi}-triton coincidence events from the {sup 4}He({pi},{pi}{prime}t)p reaction yielded evidence for direct triton knock-out from {sup 4}He. This work will be continued at higher incident pion energies. Additional work on the {sup 4}He(p,n) reaction at IUCF is planned to determine the isovector strength in mass-4 nuclei and the level parameters of {sup 4}Li.

  7. Regularities with random interactions in energy centroids defined by group symmetries

    Kota, V K B

    2005-01-01

    Regular structures generated by random interactions in energy centroids defined over irreducible representations (irreps) of some of the group symmetries of the interacting boson models $sd$IBM, $sdg$IBM, $sd$IBM-$T$ and $sd$IBM-$ST$ are studied by deriving trace propagations equations for the centroids. It is found that, with random interactions, the lowest and highest group irreps in general carry most of the probability for the corresponding centroids to be lowest in energy. This generalizes the result known earlier, via numerical diagonalization, for the more complicated fixed spin ($J$) centroids where simple trace propagation is not possible.

  8. Comparative study of fusion barriers using Skyrme interactions and the energy density functional

    Ghodsi, O. N.; Torabi, F.

    2015-12-01

    Using different Skyrme interactions, we have carried out a comparative analysis of fusion barriers for a wide range of interacting nuclei in the framework of semiclassical Skyrme energy density formalism. The results of our calculations reveal that SVI, SII, and SIII Skyrme forces are able to reproduce the empirical values of barrier heights with higher accuracy than the other considered forces in this formalism. It is also shown that the calculated nucleus-nucleus potentials derived from such Skyrme interactions are able to explain the fusion cross sections at energies near and above the barrier.

  9. Comparative study of fusion barriers using Skyrme interactions and the energy density functional

    Ghodsi, O N

    2015-01-01

    Using different Skyrme interactions, we have carried out a comparative analysis of fusion barriers for a wide range of interacting nuclei in the framework of semiclassical Skyrme energy density formalism. The results of our calculations reveal that SVI, SII, and SIII Skyrme forces are able to reproduce the empirical values of barrier heights with higher accuracy than the other considered forces in this formalism. It is also shown that the calculated nucleus-nucleus potentials derived from such Skyrme interactions are able to explain the fusion cross sections at energies near and above the barrier.

  10. N-heterocyclic carbene catalyzed asymmetric intermolecular Stetter reaction: origin of enantioselectivity and role of counterions.

    Kuniyil, Rositha; Sunoj, Raghavan B

    2013-10-04

    The mechanism and the role of KOtBu in an enantioselective NHC-catalyzed Stetter reaction between p-chlorobenzaldehyde and N-acylamido acrylate is established using DFT(M06-2X) methods. The Gibbs free energies are found to be significantly lower for transition states with explicit bound KOtBu as compared to the conventional pathways without the counterions. An intermolecular proton transfer from HOtBu to the prochiral carbon is identified as the stereocontrolling step. The computed enantioselectivities are in excellent agreement with the experimental results.

  11. Intermolecular Coulombic Decay in Biology: The Initial Electron Detachment from FADH(-) in DNA Photolyases.

    Harbach, Philipp H P; Schneider, Matthias; Faraji, Shirin; Dreuw, Andreas

    2013-03-21

    Intermolecular coulombic decay (ICD) is an efficient mechanism of low-energy electron generation in condensed phases and is discussed as their potential source in living cells, tissues, and materials. The first example of ICD as an operating mechanism in real biological systems, that is, in the DNA repair enzymes photolyases, is presented. Photolyase function involves light-induced electron detachment from a reduced flavin adenine dinucleotide (FADH(-)), followed by its transfer to the DNA-lesion triggering repair of covalently bound nucleobase dimers. Modern quantum chemical methods are employed to demonstrate that the transferred electron is efficiently generated via a resonant ICD process between the antenna pigment and the FADH(-) cofactors.

  12. Vaporization front in the interaction of a high-energy laser with aerosols - A solitary wave

    Lee, C. T.; Miller, T. G.

    1982-06-01

    If a high-energy laser beam were to propagate through highly absorbent aerosols, the aerosols might be subject to extinction by evaporation. This could occur, for instance, if a high-energy CO2 laser beam were to propagate through a medium containing a mist of water droplets. The incident energy would evaporate the droplets, thus increasing the transmission with time. In this paper, solitary waves are obtained as the asymptotic solution to the coupled nonlinear equations describing such an interaction.

  13. An Interacting Two-Fluid Scenario for Dark Energy in an FRW Universe

    Hassan Amirhashchi; Anirudh Pradhan; Bijan Saha

    2011-01-01

    We study the evolution of the dark energy parameter within the scope of a spatially homogeneous and isotropic Friedmann-Robertson-Walker(FRW) model filled with barotropic fluid and dark energy. To obtain the deterministic solution we choose the scale factor a(t)=(√tet),which yields a time-dependent deceleration parameter (DP). In doing so, we consider the case minimally coupled with dark energy to the perfect fluid as well as direct interaction with it.

  14. Interacting polytropic gas model of phantom dark energy in non-flat universe

    Karami, K. [University of Kurdistan, Department of Physics, Sanandaj (Iran); Research Institute for Astronomy and Astrophysics of Maragha (RIAAM), Maragha (Iran); Ghaffari, S.; Fehri, J. [University of Kurdistan, Department of Physics, Sanandaj (Iran)

    2009-11-15

    By introducing the polytropic gas model of interacting dark energy, we obtain the equation of state for the polytropic gas energy density in a non-flat universe. We show that for an even polytropic index by choosing K>Ba{sup (3)/(n)}, one can obtain {omega}{sub {lambda}}{sup eff}<-1, which corresponds to a universe dominated by phantom dark energy. (orig.)

  15. Interactive energy atlas for Colorado and New Mexico: an online resource for decisionmakers and the public

    Carr, N.B.; Babel, N.; Diffendorfer, J.; Ignizio, D.; Hawkins, S.; Latysh, N.; Leib, K.; Linard, J.; Matherne, A.

    2012-01-01

    Throughout the western United States, increased demand for energy is driving the rapid development of oil, gas (including shale gas and coal-bed methane), and uranium, as well as renewable energy resources such as geothermal, solar, and wind. Much of the development in the West is occurring on public lands, including those under Federal and State jurisdictions. In Colorado and New Mexico, these public lands make up about 40 percent of the land area. Both states benefit from the revenue generated by energy production, but resource managers and other decisionmakers must balance the benefits of energy development with the potential consequences for ecosystems, recreation, and other resources. Although a substantial amount of geospatial data on existing energy development and energy potential is available, much of this information is not readily accessible to natural resource decisionmakers, policymakers, or the public. Furthermore, the data often exist in varied formats, requiring considerable processing before these datasets can be used to evaluate tradeoffs among resources, compare development alternatives, or quantify cumulative impacts. To allow for a comprehensive evaluation among different energy types, an interdisciplinary team of U.S. Geological Survey (USGS) scientists has developed an online Interactive Energy Atlas for Colorado and New Mexico. The Energy and Environment in the Rocky Mountain Area (EERMA) interdisciplinary team includes investigators from several USGS science centers1. The purpose of the EERMA Interactive Energy Atlas is to facilitate access to geospatial data related to energy resources, energy infrastructure, and natural resources that may be affected by energy development. The Atlas is designed to meet the needs of various users, including GIS analysts, resource managers, policymakers, and the public, who seek information about energy in the western United States. Currently, the Atlas has two primary capabilities, a GIS data viewer and an

  16. Chemical cross-linking with thiol-cleavable reagents combined with differential mass spectrometric peptide mapping--a novel approach to assess intermolecular protein contacts

    Bennett, K L; Kussmann, M; Björk, P;

    2000-01-01

    The intermolecular contact regions between monomers of the homodimeric DNA binding protein ParR and the interaction between the glycoproteins CD28 and CD80 were investigated using a strategy that combined chemical cross-linking with differential MALDI-MS analyses. ParR dimers were modified in vitro...... revealed the presence of an intermolecular cross-link between the receptor regions of the glycoprotein constructs, as well as a number of unexpected but nonetheless specific interactions between the fusion domains of CD28-IgG and the receptor domain of CD80-Fab. The strategy of chemical cross...

  17. Wave-mean flow interaction and its relationship with the atmospheric energy cycle with diabatic heating

    DUAN Anmin; WU Guoxiong

    2005-01-01

    Based on the traditional theory of wave mean flow interaction, an improved quasi-geostrophic Eliassen-Palm flux with diabatic heating included is deduced. It is shown that there exists an intrinsic relation between the atmospheric energy cycle derived by Lorenz and the wave energy transfer derived by Eliassen and Palm. From this relation it becomes clear that the energy propagation process of large-scale stationary wave is indeed a part of Lorenz energy cycle, and the energy transform from mean flow to wave equals the global mass integral of the divergence of local wave energy flux or the global integral of local wave energy. The diagnostic results by using NCEP/NCAR reanalysis data suggest that the classical adiabatic Eliassen-Palm flux relation can present only the wintertime wave energy transformation. For other seasons, however, the diabatic effect must be taken into account.

  18. Concept of the Interactive Platform for Real Time Energy Consumption Analysis in the Complex Urban Environment

    Ales Podgornik

    2015-03-01

    Full Text Available This paper presents a concept of interactive and comprehensive platform based on advanced metering infrastructure for exchanging information on energy consumption and consequently on energy efficiency in urban and industrial environment which can serve as powerful tool for monitoring of progress in transition toward low carbon society. Proposed concept aims at supporting energy utilities in optimizing energy performance of both supply and demand side aspect of their work and have a potential to fill the gap and help in harmonization of interests between the energy utilities, energy service providers, local energy agencies and citizens. The proposed concept should be realized as a platform with the modular architecture, allowing future expansion of user’s portfolio and inventory management (new energy efficiency measures, technologies, different industries, urban districts and regions.

  19. Interacting dark energy models in Cosmology and large-scale structure observational tests

    Marcondes, Rafael J F

    2016-01-01

    Modern Cosmology offers us a great understanding of the universe with striking precision, made possible by the modern technologies of the newest generations of telescopes. The standard cosmological model, however, is not absent of theoretical problems and open questions. One possibility that has been put forward is the existence of a coupling between dark sectors. The idea of an interaction between the dark components could help physicists understand why we live in an epoch of the universe where dark matter and dark energy are comparable in terms of energy density, which can be regarded as a coincidence given that their time evolutions are completely different. We introduce the interaction phenomenologically and proceed to test models of interaction with observations of redshift-space distortions. In a flat universe composed only of those two fluids, we consider separately two forms of interaction, through terms proportional to the densities of both dark energy and dark matter. An analytic expression for the ...

  20. Effect of intergranular interactions on thermal energy barrier distribution in perpendicular media

    Zhou, Hong; Bertram, H. Neal; Schabes, Manfred E.

    2002-05-01

    Micromagnetic simulations have been performed to simulate dynamic hysteresis loops in perpendicular media. Thermal energy barrier distributions have been calculated. For a fixed percentage of magnetization switched, a linear variation between the scaled applied field Ha(t)/HK and ln(f0t)1/2 is found. Without including intergranular magnetostatic interactions, intergranular exchange coupling reduces the thermal energy barrier distribution width, compared to the physical volume distribution width. However, the magnetostatic interactions increase the energy barrier width substantially. The increase is significantly reduced at smaller magnetostatic interactions. For the effective volume of 50% magnetization switched (V50), the results show V50=√ almost independent of intergranular magnetostatic and exchange interactions.

  1. Electromagnetic cascade in high-energy electron, positron, and photon interactions with intense laser pulses

    Bulanov, S. S.; Schroeder, C. B.; Esarey, E.; Leemans, W. P.

    2013-06-01

    The interaction of high-energy electrons, positrons, and photons with intense laser pulses is studied in head-on collision geometry. It is shown that electrons and/or positrons undergo a cascade-type process involving multiple emissions of photons. These photons can consequently convert into electron-positron pairs. As a result charged particles quickly lose their energy developing an exponentially decaying energy distribution, which suppresses the emission of high-energy photons, thus reducing the number of electron-positron pairs being generated. Therefore, this type of interaction suppresses the development of the electromagnetic avalanche-type discharge, i.e., the exponential growth of the number of electrons, positrons, and photons does not occur in the course of interaction. The suppression will occur when three-dimensional effects can be neglected in the transverse particle orbits, i.e., for sufficiently broad laser pulses with intensities that are not too extreme. The final distributions of electrons, positrons, and photons are calculated for the case of a high-energy e-beam interacting with a counterstreaming, short intense laser pulse. The energy loss of the e-beam, which requires a self-consistent quantum description, plays an important role in this process, as well as provides a clear experimental observable for the transition from the classical to quantum regime of interaction.

  2. Electromagnetic cascade in high energy electron, positron, and photon interactions with intense laser pulses

    Bulanov, S S; Esarey, E; Leemans, W P

    2013-01-01

    The interaction of high energy electrons, positrons, and photons with intense laser pulses is studied in head-on collision geometry. It is shown that electrons and/or positrons undergo a cascade-type process involving multiple emissions of photons. These photons can consequently convert into electron-positron pairs. As a result charged particles quickly lose their energy developing an exponentially decaying energy distribution, which suppresses the emission of high energy photons, thus reducing the number of electron-positron pairs being generated. Therefore, this type of interaction suppresses the development of the electromagnetic avalanche-type discharge, i.e., the exponential growth of the number of electrons, positrons, and photons does not occur in the course of interaction. The suppression will occur when 3D effects can be neglected in the transverse particle orbits, i.e., for sufficiently broad laser pulses with intensities that are not too extreme. The final distributions of electrons, positrons, and...

  3. Intermolecular Phosphoryl Transfer Between Serine and Histidine Residues

    Yu Qian SU; Ming Yu NIU; Shu Xia CAO; Jian Chen ZHANG; Yu Fen ZHAO

    2004-01-01

    A novel intermolecular phosphoryl transfer from O-trimethylsilyl-N-(O, O-diisopropyl) phosphoryl serine trimethylsilyl ester to N, N'-bis(trimethylsilyl) histidine trimethylsilyl ester was studied through electrospray ionization mass spectrometry (ESI-MS). It was proposed that the transfer reaction went through penta-coordinated phosphorus intermediate.

  4. Ionic strength and intermolecular contacts in protein crystals

    Iyer, Ganesh H.; Dasgupta, Swagata; Bell, Jeffrey A.

    2000-08-01

    The ionic strengths of crystallization solutions for 206 proteins were observed to form a bimodal distribution. The data was divided into two sets at an ionic strength of 4.4 M, and knowledge-based potentials were calculated to determine contact preferences at intermolecular crystal interfaces. Consistent with previous observations over all ionic strengths, intermolecular crystal contacts tend to exclude nonpolar amino acids; lysine is the least favored polar amino acid at crystal contacts; and arginine and glutamine are the two most favored amino acid at crystal contacts. However, some aspects of intermolecular contact preferences within protein crystals are significantly dependent on ionic strength. Arginine is the most favored residue at low ionic strength, but it takes second place to glutamine at high ionic strength. Other major ionic strength-dependent differences in protein crystal contacts can be explained by the binding of cations or anions. While others have shown the importance of ion binding experimentally in selected protein crystals, these statistical results indicate that intermolecular interface formation must involve ion-mediated contacts in a large number of protein crystals.

  5. Dancing Crystals: A Dramatic Illustration of Intermolecular Forces

    Mundell, Donald W.

    2007-01-01

    Crystals of naphthalene form on the surface of an acetone solution and dance about in an animated fashion illustrating surface tension, crystallization, and intermolecular forces. Additional experiments reveal the properties of the solution. Flows within the solutions can be visualized by various means. Previous demonstrations of surface motion…

  6. Intermolecular atom-atom bonds in crystals - a chemical perspective.

    Thakur, Tejender S; Dubey, Ritesh; Desiraju, Gautam R

    2015-03-01

    Short atom-atom distances between molecules are almost always indicative of specific intermolecular bonding. These distances may be used to assess the significance of all hydrogen bonds, including the C-H⋯O and even weaker C-H⋯F varieties.

  7. A computational study of the protein-ligand interactions in CDK2 inhibitors: using quantum mechanics/molecular mechanics interaction energy as a predictor of the biological activity.

    Alzate-Morales, Jans H; Contreras, Renato; Soriano, Alejandro; Tuñon, Iñaki; Silla, Estanislao

    2007-01-15

    We report a combined quantum mechanics/molecular mechanics (QM/MM) study to determine the protein-ligand interaction energy between CDK2 (cyclin-dependent kinase 2) and five inhibitors with the N(2)-substituted 6-cyclohexyl-methoxy-purine scaffold. The computational results in this work show that the QM/MM interaction energy is strongly correlated to the biological activity and can be used as a predictor, at least within a family of substrates. A detailed analysis of the protein-ligand structures obtained from molecular dynamics simulations shows specific interactions within the active site that, in some cases, have not been reported before to our knowledge. The computed interaction energy gauges the strength of protein-ligand interactions. Finally, energy decomposition and multiple regression analyses were performed to check the contribution of the electrostatic and van der Waals energies to the total interaction energy and to show the capabilities of the computational model to identify new potent inhibitors.

  8. Interactions between Energy Efficiency Programs funded under the Recovery Act and Utility Customer-Funded Energy Efficiency Programs

    Goldman, Charles A.; Stuart, Elizabeth; Hoffman, Ian; Fuller, Merrian C.; Billingsley, Megan A.

    2011-02-25

    -funded energy efficiency programs administered by state energy offices: the State Energy Program (SEP) formula grants, the portion of Energy Efficiency and Conservation Block Grant (EECBG) formula funds administered directly by states, and the State Energy Efficient Appliance Rebate Program (SEEARP). Since these ARRA programs devote significant monies to energy efficiency and serve similar markets as utility customer-funded programs, there are frequent interactions between programs. We exclude the DOE low-income weatherization program and EECBG funding awarded directly to the over 2,200 cities, counties and tribes from our study to keep its scope manageable. We summarize the energy efficiency program design and funding choices made by the 50 state energy offices, 5 territories and the District of Columbia. We then focus on the specific choices made in 12 case study states. These states were selected based on the level of utility customer program funding, diversity of program administrator models, and geographic diversity. Based on interviews with more than 80 energy efficiency actors in those 12 states, we draw observations about states strategies for use of Recovery Act funds. We examine interactions between ARRA programs and utility customer-funded energy efficiency programs in terms of program planning, program design and implementation, policy issues, and potential long-term impacts. We consider how the existing regulatory policy framework and energy efficiency programs in these 12 states may have impacted development of these selected ARRA programs. Finally, we summarize key trends and highlight issues that evaluators of these ARRA programs may want to examine in more depth in their process and impact evaluations.

  9. Reconstruction of the interaction term between dark matter and dark energy using SNe Ia

    Solano, Freddy Cueva

    2011-01-01

    We apply a parametric reconstruction method to a homogeneous, isotropic and spatially flat Friedmann-Robertson-Walker (FRW) cosmological model filled of a fluid of dark energy (DE) with constant equation of state (EOS) parameter interacting with dark matter (DM). The reconstruction method is based on expansions of the general interaction term and the relevant cosmological variables in terms of Chebyshev polynomials which form a complete set orthonormal functions. This interaction term describes an exchange of energy flow between the DE and DM within dark sector. To show how the method works we do the reconstruction of the interaction function expanding it in terms of only the first six Chebyshev polynomials and obtain the best estimation for the coefficients of the expansion assuming two models: (a) a DE equation of the state parameter w =-1 (an interacting cosmological constant), (b) a DE equation of the state parameter w = constant, and using the Union2 SNe Ia data set from "The Supernova Cosmology Project"...

  10. Rototranslational collision-induced absorption and collision-induced light scattering spectra of molecular hydrogen using isotropic intermolecular potentials

    El-Kader, M.S.A., E-mail: Mohamedsay68@hotmail.com [Department of Engineering Mathematics and Physics, Faculty of Engineering, Cairo University, Giza 12211 (Egypt); Maroulis, G. [Department of Chemistry, University of Patras, GR-26500 Patras (Greece); Bich, E. [Institut fuer Chemie, Universitaet Rostock Albert-Einstein-Strasse 3a, D-18059 Rostock (Germany)

    2012-07-25

    Highlights: Black-Right-Pointing-Pointer We have determined an isotropic intermolecular potential for the interaction of hydrogen. Black-Right-Pointing-Pointer The thermophysical and transport properties are calculated for this system. Black-Right-Pointing-Pointer The rovibrational energy levels and scattering cross-sections are determined. Black-Right-Pointing-Pointer We have adopted a model for the induced dipole moment {mu}(r) with adjustable parameters. Black-Right-Pointing-Pointer The quantum lineshapes of absorption and scattering are calculated. -- Abstract: Quantum mechanical lineshapes of collision-induced absorption (CIA) at different temperatures and of collision-induced light scattering (CILS) at room temperature are computed for gaseous molecular hydrogen using theoretical values for induced dipole moments and pair-polarizability trace and anisotropy as input. Comparison with measured spectra of absorption, isotropic and anisotropic light scattering shows satisfactory agreement, for which the uncertainty in measurement of its spectral moments is seen to be large. Empirical models of the dipole moment and pair-polarizability trace and anisotropy which reproduce the experimental spectra and the first three spectral moments more closely than the fundamental theory are also given. Good agreement between computed and experimental lineshapes of both absorption and scattering is obtained when potential models which are constructed from the thermophysical, transport, total scattering cross-section and spectroscopic properties are used. Also, the use of the new potential in lattice dynamic calculations yields good results for several properties of solid hydrogen.

  11. Ab Initio and Analytic Intermolecular Potentials for Ar–CH3OH

    Tasic, Uros; Alexeev, Yuri; Vayner, Grigoriy; Crawford, T Daniel; Windus, Theresa L.; Hase, William L.

    2006-09-20

    Ab initio calculations at the CCSD(T)/aug-cc-pVTZ level of theory were used to characterize the Ar–CH₃y6tOH intermolecular potential energy surface (PES). Potential energy curves were calculated for four different Ar + CH₃OH orientations and used to derive an analytic function for the intermolecular PES. A sum of Ar–C, Ar–O, Ar–H(C), and Ar–H(O) two-body potentials gives an excellent fit to these potential energy curves up to 100 kcal mol¯¹, and adding an additional r¯¹n term to the Buckingham two-body potential results in only a minor improvement in the fit. Three Ar–CH₃OH van der Waals minima were found from the CCSD(T)/aug-cc-pVTZ//MP2/aug-cc-pVTZ calculations. The structure of the global minimum is in overall good agreement with experiment (X.-C. Tan, L. Sun and R. L. Kuczkowski, J. Mol. Spectrosc., 1995, 171, 248). It is T-shaped with the hydroxyl H-atom syn with respect to Ar. Extrapolated to the complete basis set (CBS) limit, the global minimum has a well depth of 0.72 kcal mol¯¹ with basis set superposition error (BSSE) correction. The aug-cc-pVTZ basis set gives a well depth only 0.10 kcal mol¯¹ smaller than this value. The well depths of the other two minima are within 0.16 kcal mol¯¹ of the global minimum. The analytic Ar–CH₃OH intermolecular potential also identifies these three minima as the only van der Waals minima and the structures predicted by the analytic potential are similar to the ab initio structures. The analytic potential identifies the same global minimum and the predicted well depths for the minima are within 0.05 kcal mol¯1 of the ab initio values. Combining this Ar–CH₃OH intermolecular potential with a potential for a OH-terminated alkylthiolate self-assembled monolayer surface (i.e., HO-SAM) provides a potential to model Ar + HO-SAM collisions.

  12. Intermolecular Hydrogen Transfer in Isobutane Hydrate

    Takeshi Sugahara

    2012-05-01

    Full Text Available Electron spin resonance (ESR spectra of butyl radicals induced with γ-ray irradiation in the simple isobutane (2-methylpropane hydrate (prepared with deuterated water were investigated. Isothermal annealing results of the γ-ray-irradiated isobutane hydrate reveal that the isobutyl radical in a large cage withdraws a hydrogen atom from the isobutane molecule through shared hexagonal-faces of adjacent large cages. During this “hydrogen picking” process, the isobutyl radical is apparently transformed into a tert-butyl radical, while the sum of isobutyl and tert-butyl radicals remains constant. The apparent transformation from isobutyl to tert-butyl radicals is an irreversible first-order reaction and the activation energy was estimated to be 35 ± 3 kJ/mol, which was in agreement with the activation energy (39 ± 5 kJ/mol of hydrogen picking in the γ-ray-irradiated propane hydrate with deuterated water.

  13. [Transparent evolution of the energy/matter interactions on earth: from gas whirlwind to technogenic civilization].

    Pechurkin, N S; Shuvaev, A N

    2015-01-01

    The paper presents the idea of transparent evolution through the long-term reaction of the planet Earth on the external flow of radiant energy from the Sun. Due to limitations of matter on Earth, as well as on any other planet, the continuous pumping flow of radiant energy was shown to lead to cyclization and transport of substance on emerging gradients. The evolution of energy-matter interaction follows the path of capturing and transferring more energy by the fewer matter, i.e., the path of growth of the amount of energy used by each unit mass. For this indicator, the least effective mass transfer is a simple mass transfer as vortices of gases, in the gradients of temperature and pressure, which occurred on the primary surface of the planet. A long-term natural selection related to the accumulation of water on the planet has played a special role in developing the interaction of energy and matter. Phase transformations (ice, water, vapor) and mechanical transfers are the most common energy-matter processes. Based on water cycles, cyclic transports and transformations, chemical transformation of substances became possible developing over time into a biological transformation. This kind of the interaction of energy and matter is most efficient. In particular, during photosynthesis the energy of our star "is captured and utilized" in the most active part of the spectrum of its radiation. In the process of biological evolution of heterotrophs, a rise (by a factor of hundreds) in the coefficient that characterizes the intensity of energy exchange from protozoa to mammals is most illustratory. The development and the current dominance of humans as the most energy-using active species in capturing the energy and meaningful organization of its new flows especially on the basis of organic debris of former biospheres is admirable, but quite natural from the energy positions. In the course of technological evolution of humankind, the measure of the intensity of energy for

  14. Local shell-to-shell energy transfer via nonlocal interactions in fluid turbulence

    Mahendra K Verma; Arvind Ayyer; Olivier Debliquy; Shishir Kumar; Amar V Chandra

    2005-08-01

    In this paper we analytically compute the strength of nonlinear interactions in a triad, and the energy exchanges between wave-number shells in incompressible fluid turbulence. The computation has been done using first-order perturbative field theory. In three dimensions, magnitude of triad interactions is large for nonlocal triads, and small for local triads. However, the shell-to-shell energy transfer rate is found to be local and forward. This result is due to the fact that the nonlocal triads occupy much less Fourier space volume than the local ones. The analytical results on three-dimensional shell-to-shell energy transfer match with their numerical counterparts. In two-dimensional turbulence, the energy transfer rates to the nearby shells are forward, but to the distant shells are backward; the cumulative effect is an inverse cascade of energy.

  15. Weak competing interactions control assembly of strongly bonded TCNQ ionic acceptor molecules on silver surfaces

    Park, Changwon; Rojas, Geoffrey A.; Jeon, Seokmin; Kelly, Simon J.; Smith, Sean C.; Sumpter, Bobby G.; Yoon, Mina; Maksymovych, Petro

    2014-09-01

    The energy scales of interactions that control molecular adsorption and assembly on surfaces can vary by several orders of magnitude, yet the importance of each contributing interaction is not apparent a priori. Tetracyanoquinodimethane (TCNQ) is an archetypal electron acceptor molecule and it is a key component of organic metals. On metal surfaces, this molecule also acts as an electron acceptor, producing negatively charged adsorbates. It is therefore rather intriguing to observe attractive molecular interactions in this system that were reported previously for copper and silver surfaces. Our experiments compared TCNQ adsorption on noble metal surfaces of Ag(100) and Ag(111). In both cases we found net attractive interactions down to the lowest coverage. However, the morphology of the assemblies was strikingly different, with two-dimensional islands on Ag(100) and one-dimensional chains on Ag(111) surfaces. This observation suggests that the registry effect governed by the molecular interaction with the underlying lattice potential is critical in determining the dimensionality of the molecular assembly. Using first-principles density functional calculations with a van der Waals correction scheme, we revealed that the strengths of major interactions (i.e., lattice potential corrugation, intermolecular attraction, and charge-transfer-induced repulsion) are all similar in energy. The van der Waals interactions, in particular, almost double the strength of attractive interactions, making the intermolecular potential comparable in strength to the diffusion potential and promoting self-assembly. However, it is the anisotropy of local intermolecular interactions that is primarily responsible for the difference in the topology of the molecular islands on Ag(100) and Ag(111) surfaces. We anticipate that the intermolecular potential will become more attractive and dominant over the diffusion potential with increasing molecular size, providing new design strategies for the

  16. Proton tunnelling in intermolecular hydrogen bonds

    Horsewill, A.J. [Nottingham Univ. (United Kingdom); Johnson, M.R. [Institut Max von Laue - Paul Langevin (ILL), 38 - Grenoble (France); Trommsdorff, H.P. [Grenoble-1 Univ., 38 (France)

    1997-04-01

    The wavefunctions of particles extend beyond the classically accessible regions of potential energy-surfaces (PES). A manifestation of this partial delocalization is the quantum-mechanical tunneling effect which enables a particle to escape from a metastable potential-well. Tunnelling is most important for the lightest atoms, so that the determination of its contribution to proton transfer, one of the most fundamental chemical reactions, is an important issue. QENS and NMR techniques have been employed to study the motion of protons in the hydrogen bond of benzoic-acid crystals, a system which has emerged as a particularly suitable model since proton transfer occurs in a near symmetric double-well potential. The influence of quantum tunnelling was revealed and investigated in these experiments. This work provides an experimental benchmark for theoretical descriptions of translational proton-tunnelling. (author). 7 refs.

  17. Testing Hadronic Interactions at Ultrahigh Energies with Air Showers Measured by the Pierre Auger Observatory

    Aab, A; Aglietta, M; Ahn, E J; Samarai, I Al; Albuquerque, I F M; Allekotte, I; Allen, J; Allison, P; Almela, A; Castillo, J Alvarez; Alvarez-Muñiz, J; Ambrosio, M; Anastasi, G A; Anchordoqui, L; Andrada, B; Andringa, S; Aramo, C; Arqueros, F; Arsene, N; Asorey, H; Assis, P; Aublin, J; Avila, G; Badescu, A M; Baus, C; Beatty, J J; Becker, K H; Bellido, J A; Berat, C; Bertaina, M E; Bertou, X; Biermann, P L; Billoir, P; Biteau, J; Blaess, S G; Blanco, A; Blazek, J; Bleve, C; Blümer, H; Boháčová, M; Boncioli, D; Bonifazi, C; Borodai, N; Botti, A M; Brack, J; Brancus, I; Bretz, T; Bridgeman, A; Briechle, F L; Buchholz, P; Bueno, A; Buitink, S; Buscemi, M; Caballero-Mora, K S; Caccianiga, B; Caccianiga, L; Cancio, A; Canfora, F; Caramete, L; Caruso, R; Castellina, A; Cataldi, G; Cazon, L; Cester, R; Chavez, A G; Chiavassa, A; Chinellato, J A; Chudoba, J; Clay, R W; Colalillo, R; Coleman, A; Collica, L; Coluccia, M R; Conceição, R; Contreras, F; Cooper, M J; Coutu, S; Covault, C E; Cronin, J; Dallier, R; D'Amico, S; Daniel, B; Dasso, S; Daumiller, K; Dawson, B R; de Almeida, R M; de Jong, S J; De Mauro, G; Neto, J R T de Mello; De Mitri, I; de Oliveira, J; de Souza, V; Debatin, J; del Peral, L; Deligny, O; Dhital, N; Di Giulio, C; Di Matteo, A; Castro, M L Díaz; Diogo, F; Dobrigkeit, C; D'Olivo, J C; Dorofeev, A; Anjos, R C dos; Dova, M T; Dundovic, A; Ebr, J; Engel, R; Erdmann, M; Erfani, M; Escobar, C O; Espadanal, J; Etchegoyen, A; Falcke, H; Fang, K; Farrar, G; Fauth, A C; Fazzini, N; Ferguson, A P; Fick, B; Figueira, J M; Filevich, A; Filipčič, A; Fratu, O; Freire, M M; Fujii, T; Fuster, A; Gallo, F; García, B; Garcia-Pinto, D; Gate, F; Gemmeke, H; Gherghel-Lascu, A; Ghia, P L; Giaccari, U; Giammarchi, M; Giller, M; Głas, D; Glaser, C; Glass, H; Golup, G; Berisso, M Gómez; Vitale, P F Gómez; González, N; Gookin, B; Gordon, J; Gorgi, A; Gorham, P; Gouffon, P; Griffith, N; Grillo, A F; Grubb, T D; Guarino, F; Guedes, G P; Hampel, M R; Hansen, P; Harari, D; Harrison, T A; Harton, J L; Hasankiadeh, Q; Haungs, A; Hebbeker, T; Heck, D; Heimann, P; Herve, A E; Hill, G C; Hojvat, C; Hollon, N; Holt, E; Homola, P; Hörandel, J R; Horvath, P; Hrabovský, M; Huege, T; Hulsman, J; Insolia, A; Isar, P G; Jandt, I; Jansen, S; Jarne, C; Johnsen, J A; Josebachuili, M; Kääpä, A; Kambeitz, O; Kampert, K H; Kasper, P; Katkov, I; Keilhauer, B; Kemp, E; Kieckhafer, R M; Klages, H O; Kleifges, M; Kleinfeller, J; Krause, R; Krohm, N; Kuempel, D; Mezek, G Kukec; Kunka, N; Awad, A Kuotb; LaHurd, D; Latronico, L; Lauscher, M; Lautridou, P; Lebrun, P; Legumina, R; de Oliveira, M A Leigui; Letessier-Selvon, A; Lhenry-Yvon, I; Link, K; Lopes, L; López, R; Casado, A López; Lucero, A; Malacari, M; Mallamaci, M; Mandat, D; Mantsch, P; Mariazzi, A G; Marin, V; Mariş, I C; Marsella, G; Martello, D; Martinez, H; Bravo, O Martínez; Meza, J J Masías; Mathes, H J; Mathys, S; Matthews, J; Matthews, J A J; Matthiae, G; Maurizio, D; Mayotte, E; Mazur, P O; Medina, C; Medina-Tanco, G; Mello, V B B; Melo, D; Menshikov, A; Messina, S; Micheletti, M I; Middendorf, L; Minaya, I A; Miramonti, L; Mitrica, B; Mockler, D; Molina-Bueno, L; Mollerach, S; Montanet, F; Morello, C; Mostafá, M; Moura, C A; Müller, G; Muller, M A; Müller, S; Naranjo, I; Navas, S; Necesal, P; Nellen, L; Nelles, A; Neuser, J; Nguyen, P H; Niculescu-Oglinzanu, M; Niechciol, M; Niemietz, L; Niggemann, T; Nitz, D; Nosek, D; Novotny, V; Nožka, H; Núñez, L A; Ochilo, L; Oikonomou, F; Olinto, A; Selmi-Dei, D Pakk; Palatka, M; Pallotta, J; Papenbreer, P; Parente, G; Parra, A; Paul, T; Pech, M; Pedreira, F; Pękala, J; Pelayo, R; Peña-Rodriguez, J; Pepe, I M; Pereira, L A S; Perrone, L; Petermann, E; Peters, C; Petrera, S; Phuntsok, J; Piegaia, R; Pierog, T; Pieroni, P; Pimenta, M; Pirronello, V; Platino, M; Plum, M; Porowski, C; Prado, R R; Privitera, P; Prouza, M; Quel, E J; Querchfeld, S; Quinn, S; Rautenberg, J; Ravel, O; Ravignani, D; Revenu, B; Ridky, J; Risse, M; Ristori, P; Rizi, V; de Carvalho, W Rodrigues; Rojo, J Rodriguez; 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    2016-01-01

    Ultrahigh energy cosmic ray air showers probe particle physics at energies beyond the reach of accelerators. Here we introduce a new method to test hadronic interaction models without relying on the absolute energy calibration, and apply it to events with primary energy 6-16 EeV (E_CM = 110-170 TeV), whose longitudinal development and lateral distribution were simultaneously measured by the Pierre Auger Observatory. The average hadronic shower is 1.33 +- 0.16 (1.61 +- 0.21) times larger than predicted using the leading LHC-tuned models EPOS-LHC (QGSJetII-04), with a corresponding excess of muons.

  18. Documentation of an interactive program for projecting space heating energy demand (IPPSHED)

    Schneider, Doreen

    1978-08-01

    The model presented here is designed to be a tool for analyzing the effects of conservation strategies in reducing building energy demands. The purpose of the model is to project residential space heating demands for defined structural types. The user obtains energy demand projections, interactively, for different geographic regions. These energy demands are derived by incorporating theoretical building energy loads, projected housing and fuel mixes, and the efficiencies of both the structures and the conversion devices. The User's Guide in Appendix A contains the necessary information for running the model. This section will be published as a separate report.

  19. Challenges of implementing economic model predictive control strategy for buildings interacting with smart energy systems

    Zong, Yi; Böning, Georg Martin; Santos, Rui Mirra;

    2016-01-01

    ) strategy for energy management in smart buildings, which can act as active users interacting with smart energy systems. The challenges encountered during the implementation of EMPC for active demand side management are investigated in detail in this paper. A pilot testing study shows energy savings......When there is a high penetration of renewables in the energy system, it requires proactive control of large numbers of distributed demand response resources to maintain the system’s reliability and improve its operational economics. This paper presents the Economic Model Predictive Control (EMPC...

  20. Correlation energy and dispersion interaction in the ab initio potential energy curve of the neon dimer.

    Bytautas, Laimutis; Ruedenberg, Klaus

    2008-06-01

    A close approximation to the empirical potential energy curve of the neon dimer is obtained by coupled-cluster singles plus doubles plus noniterative triples calculations by using nonaugmented correlation-consistent basis sets without counterpoise corrections and complementing them by three-term extrapolations to the complete basis set limit. The potential energy is resolved into a self-consistent-field Hartree-Fock contribution and a correlation contribution. The latter is shown to decay in the long-range region in accordance with the empirical dispersion expansion.