Sheshenev, Andrey E; Boltukhina, Ekaterina V; Grishina, Anastasiya A; Cisařova, Ivana; Lyapkalo, Ilya M; Hii, King Kuok Mimi
2013-06-17
A family of new chiral zwitterionic phosphorus-containing heterocycles (zPHC) have been derived from methylene-bridged bis(imidazolines). These structures were unambiguously determined, including single-crystal XRD analysis for two compounds. The stability, acid/base and electronic properties of these dipolar phosphorus heterocycles were subsequently investigated. zPHCs can be successfully employed as a new class of chiral solvating agents for the enantiodifferentiation of chiral carboxylic and sulfonic acids by NMR spectroscopy. The stoichiometry and binding constants for the donor-acceptor complexes formed were established by NMR titration methods. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
A chiral aluminum solvating agent (CASA) for 1H NMR chiral analysis of alcohols at low temperature.
Seo, Min-Seob; Jang, Sumin; Kim, Hyunwoo
2018-03-16
A chiral aluminum solvating agent (CASA) was demonstrated to be a general and efficient reagent for 1H NMR chiral analysis of alcohols. The sodium salt of the CASA (CASA-Na) showed a complete baseline peak separation of the hydroxyl group for various chiral alcohols including primary, secondary, and tertiary alcohols with alkyl and aryl substituents in CD3CN. Due to the weak intermolecular interaction, 1H NMR measurement at low temperature (-40 to 10 °C) was required.
Directory of Open Access Journals (Sweden)
Tiina Laaksonen
2015-11-01
Full Text Available Chiral tertiary and quaternary amine solvating agents for NMR spectroscopy were synthesized from the wood resin derivative (+-dehydroabietylamine (2. The resolution of enantiomers of model compounds [Mosher’s acid (3 and its n-Bu4N salt (4] (guests by (+-dehydroabietyl-N,N-dimethylmethanamine (5 and its ten different ammonium salts (hosts was studied. The best results with 3 were obtained using 5 while with 4 the best enantiomeric resolution was obtained using (+-dehydroabietyl-N,N-dimethylmethanaminium bis(trifluoromethane-sulfonimide (6. The compounds 5 and 6 showed a 1:1 complexation behaviour between the host and guest. The capability of 5 and 6 to recognize the enantiomers of various α-substituted carboxylic acids and their n-Bu4N salts in enantiomeric excess (ee determinations was demonstrated. A modification of the RES-TOCSY NMR pulse sequence is described, allowing the enhancement of enantiomeric discrimination when the resolution of multiplets is insufficient.
Czech Academy of Sciences Publication Activity Database
Sheshenev, A. E.; Boltukhina, E. V.; Grishina, Anastasia; Císařová, I.; Lyapkalo, Ilya; Hii, K. K.
2013-01-01
Roč. 19, č. 25 (2013), s. 8136-8143 ISSN 0947-6539 Grant - others:7th European Community Framework Programme(XE) FP7-252247 Institutional support: RVO:61388963 Keywords : binding constants * chirality * enantioselectivity * NMR spectroscopy * phosphorus heterocycles * zwitterions Subject RIV: CC - Organic Chemistry Impact factor: 5.696, year: 2013
Dowey, Alison E; Puentes, Cira Mollings; Carey-Hatch, Mira; Sandridge, Keyana L; Krishna, Nikhil B; Wenzel, Thomas J
2016-04-01
Cationic trialkylammonium-substituted α-, β-, and γ-cyclodextrins containing trimethyl-, triethyl-, and tri-n-propylammonium substituent groups were synthesized and analyzed for utility as water-soluble chiral nuclear magnetic resonance (NMR) solvating agents. Racemic and enantiomerically pure (3-chloro-2-hydroxypropyl)trimethyl-, triethyl-, and tri-n-propyl ammonium chloride were synthesized from the corresponding trialkyl amine hydrochloride and either racemic or enantiomerically pure epichlorohydrin. The ammonium salts were then reacted with α-, β-, and γ-cyclodextrins at basic pH to provide the corresponding randomly substituted cationic cyclodextrins. The (1) H NMR spectra of a range of anionic, aromatic compounds was recorded with the cationic cyclodextrins. Cyclodextrins with a single stereochemistry at the hydroxy group on the (2-hydroxypropyl)trialkylammonium chloride substituent were often but not always more effective than the corresponding cyclodextrin in which the C-2 position was racemic. In several cases, the larger triethyl or tri-n-propyl derivatives were more effective than the corresponding trimethyl derivative at causing enantiomeric differentiation. None of the cyclodextrin derivatives were consistently the most effective for all of the anionic compounds studied. © 2016 Wiley Periodicals, Inc.
Insight into the chiral induction in supramolecular stacks through preferential chiral salvation
George, S.J.; Tomovic, Z.; Schenning, A.P.H.J.; Meijer, E.W.
2011-01-01
Preferred handedness in the supramolecular chirality of self-assembled achiral oligo(p-phenylenevinylene) (OPV) derivatives is induced by chiral solvents and spectroscopic probing provides insight into the mechanistic aspects of this chiral induction through chiral solvation
Synthesis of chiral chloroquine and its analogues as antimalarial agents.
Sinha, Manish; Dola, Vasanth R; Soni, Awakash; Agarwal, Pooja; Srivastava, Kumkum; Haq, Wahajul; Puri, Sunil K; Katti, Seturam B
2014-11-01
In this investigation, we describe a new approach to chiral synthesis of chloroquine and its analogues. All tested compounds displayed potent activity against chloroquine sensitive as well as chloroquine resistant strains of Plasmodium falciparum in vitro and Plasmodium yoelii in vivo. Compounds S-13 b, S-13c, S-13 d and S-13 i displayed excellent in vitro antimalarial activity with an IC50 value of 56.82, 60.41, 21.82 and 7.94 nM, respectively, in the case of resistant strain. Furthermore, compounds S-13a, S-13c and S-13 d showed in vivo suppression of 100% parasitaemia on day 4 in the mouse model against Plasmodium yoelii when administered orally. These results underscore the application of synthetic methodology and need for further lead optimization. Copyright © 2014 Elsevier Ltd. All rights reserved.
Lv, Liqiong; Bu, Zhisi; Lu, Mengxia; Wang, Xiaoping; Yan, Jizhong; Tong, Shengqiang
2017-09-01
Four β-adrenergic blocking agents, including 1-[(1-methylethyl)amino]-3-phenoxy-2-propanol (1), 1-[(1-methylethyl)amino]-3-(3-methylphenoxy)-2-propanol (2), 1,1'-[1,4-phenylenebis(oxy)]bis[3-[(1-methylethyl)amino]-2-propanol (3) and 1,1'-[(4-methyl-1,2-phenylene)bis(oxy)]bis[3-[(1-methylethyl)amino]-2-propanol (4), were stereoselectively separated by countercurrent chromatography using di-n-hexyl l-tartrate and boric acid as chiral selector. The compounds (3) and (4) have four optical isomers since they contained two chiral centers. A two-phase solvent system composed of chloroform-0.05molL -1 of acetate buffer containing 0.10molL -1 of boric acid (1:1, v/v) was selected, in which 0.10molL -1 of di-n-hexyl l-tartrate was added in the organic phase as chiral selector. 20-42mg of each racemate was stereoselectively separated by countercurrent chromatography in a single run with high purity of 96-98%, and the recovery of each separated compound reached around 87-93%. This is the first time report on successful stereoselective separation of optical isomeric compounds containing two chiral centers by countercurrent chromatography. At the same time, a chiral stationary phase was screened for analytical stereoselective separation of compounds (3) and (4) by high performance liquid chromatography. Copyright © 2017 Elsevier B.V. All rights reserved.
Kasten, Shane A; Zulli, Steven; Jones, Jonathan L; Dephillipo, Thomas; Cerasoli, Douglas M
2014-12-01
Chemical warfare nerve agents (CWNAs) are extremely toxic organophosphorus compounds that contain a chiral phosphorus center. Undirected synthesis of G-type CWNAs produces stereoisomers of tabun, sarin, soman, and cyclosarin (GA, GB, GD, and GF, respectively). Analytical-scale methods were developed using a supercritical fluid chromatography (SFC) system in tandem with a mass spectrometer for the separation, quantitation, and isolation of individual stereoisomers of GA, GB, GD, and GF. Screening various chiral stationary phases (CSPs) for the capacity to provide full baseline separation of the CWNAs revealed that a Regis WhelkO1 (SS) column was capable of separating the enantiomers of GA, GB, and GF, with elution of the P(+) enantiomer preceding elution of the corresponding P(-) enantiomer; two WhelkO1 (SS) columns had to be connected in series to achieve complete baseline resolution. The four diastereomers of GD were also resolved using two tandem WhelkO1 (SS) columns, with complete baseline separation of the two P(+) epimers. A single WhelkO1 (RR) column with inverse stereochemistry resulted in baseline separation of the GD P(-) epimers. The analytical methods described can be scaled to allow isolation of individual stereoisomers to assist in screening and development of countermeasures to organophosphorus nerve agents. © 2014 The Authors. Chirality published by John Wiley Periodicals, Inc.
Solvation effects on brain uptakes of isomers of 99mTc brain imaging agents
Institute of Scientific and Technical Information of China (English)
无
2002-01-01
Analysis of electrostatic hydration free energies of the isomers of the 99mTc-BAT and 99mTc-DADT complexes is carried out using the computer simulation technique. The results show that not only a correlation exists between the logarithm of the brain uptake and the electrostatic hydration free energy for the isomers of 99mTc-brain radiopharmaceuticals, but also a linear relationship exists between the logarithm of the ratio of the brain uptake of the syn isomer to that of the anti one and the difference between the electrostatic hydration free energy of the syn-isomer and that of the anti one. Furthermore, the investigation on the important factors influencing the brain uptakes of 99mTc-radiopharmaceuticals and the reasons of the different biodistribution of the isomers of the 99mTc-complexes is explored at the molecular level. The results may provide a reference for the rational drug design of brain imaging agents.
Development and Investigation of NMR tools for chiral compound identification
Energy Technology Data Exchange (ETDEWEB)
Alam, Todd Michael [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Electronic, Optical and Nano Materials; Lansdon, Rick [Oak Ridge Inst. for Science and Education (ORISE), Oak Ridge, TN (United States)
2014-09-01
The goal behind the assigned summer project was to investigate the ability of nuclear magnetic resonance spectroscopy (NMR) to identify enantiomers of select chiral organo-fluorophosphates (OFPs) compounds which are analogs of chemical warfare agents (CWAs, e.g. Sarin). This involved investigations utilizing chiral solvating agents (CSAs) and characterizing the binding phenomena with cyclodextrins. The resolution of OFPs enantiomers using NMR would be useful for research into toxicodynamics and toxicokinetics in biological systems due to the widely differing properties of the CWA enantiomers [1]. The optimization of decontamination abilities in the case of a CWA events, with this method’s potential rapidity and robustness, as well as the development of models correlating chiral compounds with CSAs for optimal resolution are all rational benefits of this research.
Ben-Naim, Arieh
1987-01-01
This book deals with a subject that has been studied since the beginning of physical chemistry. Despite the thousands of articles and scores of books devoted to solvation thermodynamics, I feel that some fundamen tal and well-established concepts underlying the traditional approach to this subject are not satisfactory and need revision. The main reason for this need is that solvation thermodynamics has traditionally been treated in the context of classical (macroscopic) ther modynamics alone. However, solvation is inherently a molecular pro cess, dependent upon local rather than macroscopic properties of the system. Therefore, the starting point should be based on statistical mechanical methods. For many years it has been believed that certain thermodynamic quantities, such as the standard free energy (or enthalpy or entropy) of solution, may be used as measures of the corresponding functions of solvation of a given solute in a given solvent. I first challenged this notion in a paper published in 1978 b...
Recent Advances in Multinuclear NMR Spectroscopy for Chiral Recognition of Organic Compounds
Directory of Open Access Journals (Sweden)
Márcio S. Silva
2017-02-01
Full Text Available Nuclear magnetic resonance (NMR is a powerful tool for the elucidation of chemical structure and chiral recognition. In the last decade, the number of probes, media, and experiments to analyze chiral environments has rapidly increased. The evaluation of chiral molecules and systems has become a routine task in almost all NMR laboratories, allowing for the determination of molecular connectivities and the construction of spatial relationships. Among the features that improve the chiral recognition abilities by NMR is the application of different nuclei. The simplicity of the multinuclear NMR spectra relative to 1H, the minimal influence of the experimental conditions, and the larger shift dispersion make these nuclei especially suitable for NMR analysis. Herein, the recent advances in multinuclear (19F, 31P, 13C, and 77Se NMR spectroscopy for chiral recognition of organic compounds are presented. The review describes new chiral derivatizing agents and chiral solvating agents used for stereodiscrimination and the assignment of the absolute configuration of small organic compounds.
Directory of Open Access Journals (Sweden)
Yuka Miyake
2015-12-01
Full Text Available Recently, we developed novel chiral dendrimer-triamine-coordinated Gd-MRI contrast agents (Gd-MRI CAs, which showed longitudinal relaxivity (r1 values about four times higher than that of clinically used Gd-DTPA (Magnevist®, Bayer. In our continuing study of pharmacokinetic differences derived from both the chirality and generation of Gd-MRI CAs, we found that the ability of chiral dendrimer Gd-MRI CAs to circulate within the body can be directly evaluated by in vitro MRI (7 T. In this study, the association constants (Ka of chiral dendrimer Gd-MRI CAs to bovine serum albumin (BSA, measured and calculated with a quartz crystal microbalance (QCM in vitro, were found to be an extremely easy means for evaluating the body-circulation ability of chiral dendrimer Gd-MRI CAs. The Ka values of S-isomeric dendrimer Gd-MRI CAs were generally greater than those of R-isomeric dendrimer Gd-MRI CAs, which is consistent with the results of our previous MRI study in vivo.
Indian Academy of Sciences (India)
We study a simple model of ionic solvation inside a water cluster. The cluster is modeled as a spherical dielectric continuum. It is found that unpolarizable ions always prefer the bulk solvation. On the other hand, for polarizable ions, there exists a critical value of polarization above which surface solvation becomes ...
Yang, Ya-Ting; Lin, Chun-Yu; Jeng, Jingyueh; Ong, Chi-Wi
2013-05-23
There is great interest in the design of small molecules that selectively target minor grooves of duplex DNA for controlling specific gene expression implicated in a disease. The design of chiral small molecules for rational drug design has attracted increasing attention due to the chirality of DNA. Yet, there is limited research on the chirality effect of minor groove binders on DNA interaction, especially at the protein expression level. This paper is an attempt to illustrate that DNA binding affinity might not provide a full picture on the biological activities. Drug interacting at the genomic level can be translated to the proteomic level. Here we have illustrated that although the chiral bispyrrole-pyrrolidine-oligoamides, PySSPy and PyRSPy, showed low binding affinity to DNA, their influence at the proteomic level is significant. More importantly, the chirality also plays a role. Two-dimensional proteomic profile to identify the differentially expressed protein in Escherichia coli DH5α (E coli DH5α) were investigated. E coli DH5α incubated with the chiral PySSPy and PyRSPy, diastereomeric at the pyrrolidine ring, showed differential expression of eighteen proteins as observed through two dimensional proteomic profiling. These eighteen proteins identified by MALDI_TOF/TOF MS include antioxidant defense, DNA protection, protein synthesis, chaperone, and stress response proteins. No statistically significant toxicity was observed at the tested drug concentrations as measured via MTT assay. The current results showed that the chiral PySSPy and PyRSPy impact on the proteomic profiling of E coli DH5α, implicating the importance of drug chirality on biological activities at the molecular level.
2017-04-01
SELECTED TRADITIONAL CHEMICAL WARFARE AGENTS AND SIMULANTS II: COSMO-RS AND COSMOTHERM ECBC-TR-1454 Jerry B. Cabalo RESEARCH AND TECHNOLOGY...Traditional Chemical Warfare Agents and Simulants II: COSMO-RS and COSMOTherm 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER CB10115...in the ADF 2012 suite of programs for the physico- chemical properties of a set of traditional chemical warfare agents and selected simulants. To
[Experimental and computation studies of polar solvation
International Nuclear Information System (INIS)
1990-01-01
This report from the Pennsylvania State University contains seven sections: (1) radiative rate effects in solvatlvatochromic probes; (2) intramolecular charge transfer reactions; (3) Solvation dynamics in low temperature alcohols; (4) Ionic solvation dynamics; (5) solvation and proton-transfer dynamics in 7-azaindole; (6) computer simulations of solvation dynamics; (7) solvation in supercritical fluids. 20 refs., 11 figs
Chirality in adsorption on solid surfaces.
Zaera, Francisco
2017-12-07
In the present review we survey the main advances made in recent years on the understanding of chemical chirality at solid surfaces. Chirality is an important topic, made particularly relevant by the homochiral nature of the biochemistry of life on Earth, and many chiral chemical reactions involve solid surfaces. Here we start our discussion with a description of surface chirality and of the different ways that chirality can be bestowed on solid surfaces. We then expand on the studies carried out to date to understand the adsorption of chiral compounds at a molecular level. We summarize the work published on the adsorption of pure enantiomers, of enantiomeric mixtures, and of prochiral molecules on chiral and achiral model surfaces, especially on well-defined metal single crystals but also on other flat substrates such as highly ordered pyrolytic graphite. Several phenomena are identified, including surface reconstruction and chiral imprinting upon adsorption of chiral agents, and the enhancement or suppression of enantioselectivity seen in some cases upon adsorption of enantiomixtures of chiral compounds. The possibility of enhancing the enantiopurity of adsorbed layers upon the addition of chiral seeds and the so-called "sergeants and soldiers" phenomenon are presented. Examples are provided where the chiral behavior has been associated with either thermodynamic or kinetic driving forces. Two main approaches to the creation of enantioselective surface sites are discussed, namely, via the formation of supramolecular chiral ensembles made out of small chiral adsorbates, and by adsorption of more complex chiral molecules capable of providing suitable chiral environments for reactants by themselves, via the formation of individual adsorbate:modifier adducts on the surface. Finally, a discussion is offered on the additional effects generated by the presence of the liquid phase often required in practical applications such as enantioselective crystallization, chiral
Kallin, Catherine; Berlinsky, John
2016-05-01
Chiral superconductivity is a striking quantum phenomenon in which an unconventional superconductor spontaneously develops an angular momentum and lowers its free energy by eliminating nodes in the gap. It is a topologically non-trivial state and, as such, exhibits distinctive topological modes at surfaces and defects. In this paper we discuss the current theory and experimental results on chiral superconductors, focusing on two of the best-studied systems, Sr2RuO4, which is thought to be a chiral triplet p-wave superconductor, and UPt3, which has two low-temperature superconducting phases (in zero magnetic field), the lower of which is believed to be chiral triplet f-wave. Other systems that may exhibit chiral superconductivity are also discussed. Key signatures of chiral superconductivity are surface currents and chiral Majorana modes, Majorana states in vortex cores, and the possibility of half-flux quantum vortices in the case of triplet pairing. Experimental evidence for chiral superconductivity from μSR, NMR, strain, polar Kerr effect and Josephson tunneling experiments are discussed.
Lemler, Paul M.; Craft, Clayton L.; Vaccaro, Patrick
2017-06-01
Chiral epoxides built upon nominally rigid frameworks that incorporate aryl substituents have been shown to provide versatile backbones for asymmetric syntheses designed to generate novel pharmaceutical and catalytic agents. The ubiquity of these species has motivated the present studies of their intrinsic (solvent-free) circular birefringence (CB), the measurement of which serves as a benchmark for quantum-chemical predictions of non-resonant chiroptical behavior and as a beachhead for understanding the often-pronounced mediation of such properties by environmental perturbations (e.g., solvation). The optical rotatory dispersion (or wavelength-resolved CB) of (R)-styrene oxide (R-SO) and (S,S)-phenylpropylene oxide (S-PPO) have been interrogated under ambient solvated and isolated conditions, where the latter efforts exploited the ultrasensitive techniques of cavity ring-down polarimetry. Both of the targeted systems display marked solvation effects as evinced by changes the magnitude and (in the case of R-SO) the sign of the extracted specific optical rotation, with the anomalously large response evoked from S-PPO distinguishing it from other members of the epoxide family. Linear-response calculations of dispersive optical activity have been performed at both density-functional and coupled-cluster levels of theory to unravel the structural and electronic origins of experimental findings, thereby suggesting the possible involvement of hindered torsional motion along dihedral coordinates adjoining phenyl and epoxide moieties.
Energy Technology Data Exchange (ETDEWEB)
Floss, H.G. [Univ. of Washington, Seattle, WA (United States)
1994-12-01
This paper deals with compounds that are chiral-at least in part, due to isotope substitution-and their use in tracing the steric course of enzyme reaction in vitro and in vivo. There are other applications of isotopically chiral compounds (for example, in analyzing the steric course of nonenzymatic reactions and in probing the conformation of biomolecules) that are important but they will not be discussed in this context.
Interfacial solvation thermodynamics
International Nuclear Information System (INIS)
Ben-Amotz, Dor
2016-01-01
Previous studies have reached conflicting conclusions regarding the interplay of cavity formation, polarizability, desolvation, and surface capillary waves in driving the interfacial adsorptions of ions and molecules at air–water interfaces. Here we revisit these questions by combining exact potential distribution results with linear response theory and other physically motivated approximations. The results highlight both exact and approximate compensation relations pertaining to direct (solute–solvent) and indirect (solvent–solvent) contributions to adsorption thermodynamics, of relevance to solvation at air–water interfaces, as well as a broader class of processes linked to the mean force potential between ions, molecules, nanoparticles, proteins, and biological assemblies. (paper)
Kreituss, Imants; Bode, Jeffrey W.
2017-05-01
Kinetic resolution is a common method to obtain enantioenriched material from a racemic mixture. This process will deliver enantiopure unreacted material when the selectivity factor of the process, s, is greater than 1; however, the scalemic reaction product is often discarded. Parallel kinetic resolution, on the other hand, provides access to two enantioenriched products from a single racemic starting material, but suffers from a variety of practical challenges regarding experimental design that limit its applications. Here, we describe the development of a flow-based system that enables practical parallel kinetic resolution of saturated N-heterocycles. This process provides access to both enantiomers of the starting material in good yield and high enantiopurity; similar results with classical kinetic resolution would require selectivity factors in the range of s = 100. To achieve this, two immobilized quasienantiomeric acylating agents were designed for the asymmetric acylation of racemic saturated N-heterocycles. Using the flow-based system we could efficiently separate, recover and reuse the polymer-supported reagents. The amide products could be readily separated and hydrolysed to the corresponding amines without detectable epimerization.
Chirality invariance and 'chiral' fields
International Nuclear Information System (INIS)
Ziino, G.
1978-01-01
The new field model derived in the present paper actually gives a definite answer to three fundamental questions concerning elementary-particle physics: 1) The phenomenological dualism between parity and chirality invariance: it would be only an apparent display of a general 'duality' principle underlying the intrinsic nature itself of (spin 1/2) fermions and expressed by the anticommutativity property between scalar and pseudoscalar charges. 2) The real physical meaning of V - A current structure: it would exclusively be connected to the one (just pointed out) of chiral fields themselves. 3) The unjustified apparent oddness shown by Nature in weak interactions, for the fact of picking out only one of the two (left- and right-handed) fermion 'chiral' projections: the key to such a 'mystery' would just be provided by the consequences of the dual and partial character of the two fermion-antifermion field bases. (Auth.)
Solvation in supercritical water
International Nuclear Information System (INIS)
Cochran, H.D.; Cummings, P.T.; Karaborni, S.
1991-01-01
The aim of this work is to determine the solvation structure in supercritical water composed with that in ambient water and in simple supercritical solvents. Molecular dynamics studies have been undertaken of systems that model ionic sodium and chloride, atomic argon, and molecular methanol in supercritical aqueous solutions using the simple point charge model of Berendsen for water. Because of the strong interactions between water and ions, ionic solutes are strongly attractive in supercritical water, forming large clusters of water molecules around each ion. Methanol is found to be a weakly-attractive solute in supercritical water. The cluster of excess water molecules surrounding a dissolved ion or polar molecule in supercritical aqueous solutions is comparable to the solvent clusters surrounding attractive solutes in simple supercritical fluids. Likewise, the deficit of water molecules surrounding a dissolved argon atom in supercritical aqueous solutions is comparable to that surrounding repulsive solutes in simple supercritical fluids. The number of hydrogen bonds per water molecule in supercritical water was found to be about one third the number in ambient water. The number of hydrogen bonds per water molecule surrounding a central particle in supercritical water was only mildly affected by the identify of the central particle--atom, molecule, or ion. These results should be helpful in developing a qualitative understanding of important processes that occur in supercritical water. 29 refs., 6 figs
Chiral ionic liquids in chromatographic and electrophoretic separations.
Kapnissi-Christodoulou, Constantina P; Stavrou, Ioannis J; Mavroudi, Maria C
2014-10-10
This report provides an overview of the application of chiral ionic liquids (CILs) in separation technology, and particularly in capillary electrophoresis and both gas and liquid chromatography. There is a large number of CILs that have been synthesized and designed as chiral agents. However, only a few have successfully been applied in separation technology. Even though this application of CILs is still in its early stages, the scientific interest is increasing dramatically. This article is focused on the use of CILs as chiral selectors, background electrolyte additives, chiral ligands and chiral stationary phases in electrophoretic and chromatographic techniques. Different examples of CILs, which contain either a chiral cation, a chiral anion or both, are presented in this review article, and their major advantages along with their potential applications in chiral electrophoretic and chromatographic recognition are discussed. Copyright © 2014 Elsevier B.V. All rights reserved.
Theories of the solvated electron
International Nuclear Information System (INIS)
Kestner, N.R.
1987-01-01
In this chapter the authors address only the final state of the electron, that is, the solvated state, which, if no chemical reaction would occur, is a stable entity with well-defined characteristics. Except for some metal-ammonia solutions, and possible a few other cases, such stable species, in reality, exist but a short time (often as short as microseconds). Nevertheless, this chapter only deals with this final time-independent,'' completely solvated,'' equilibrium species. The last statement is added to indicate that the solvent around the electron has also come to thermal equilibrium with the field of the charge
Chiral symmetry and chiral-symmetry breaking
International Nuclear Information System (INIS)
Peskin, M.E.
1982-12-01
These lectures concern the dynamics of fermions in strong interaction with gauge fields. Systems of fermions coupled by gauge forces have a very rich structure of global symmetries, which are called chiral symmetries. These lectures will focus on the realization of chiral symmetries and the causes and consequences of thier spontaneous breaking. A brief introduction to the basic formalism and concepts of chiral symmetry breaking is given, then some explicit calculations of chiral symmetry breaking in gauge theories are given, treating first parity-invariant and then chiral models. These calculations are meant to be illustrative rather than accurate; they make use of unjustified mathematical approximations which serve to make the physics more clear. Some formal constraints on chiral symmetry breaking are discussed which illuminate and extend the results of our more explicit analysis. Finally, a brief review of the phenomenological theory of chiral symmetry breaking is presented, and some applications of this theory to problems in weak-interaction physics are discussed
International Nuclear Information System (INIS)
Plum, Eric; Zheludev, Nikolay I.
2015-01-01
Mirrors are used in telescopes, microscopes, photo cameras, lasers, satellite dishes, and everywhere else, where redirection of electromagnetic radiation is required making them arguably the most important optical component. While conventional isotropic mirrors will reflect linear polarizations without change, the handedness of circularly polarized waves is reversed upon reflection. Here, we demonstrate a type of mirror reflecting one circular polarization without changing its handedness, while absorbing the other. The polarization-preserving mirror consists of a planar metasurface with a subwavelength pattern that cannot be superimposed with its mirror image without being lifted out of its plane, and a conventional mirror spaced by a fraction of the wavelength from the metasurface. Such mirrors enable circularly polarized lasers and Fabry-Pérot cavities with enhanced tunability, gyroscopic applications, polarization-sensitive detectors of electromagnetic waves, and can be used to enhance spectroscopies of chiral media
International Nuclear Information System (INIS)
Basar, Goekce; Dunne, Gerald V.; Kharzeev, Dmitri E.
2010-01-01
We argue that the presence of a very strong magnetic field in the chirally broken phase induces inhomogeneous expectation values, of a spiral nature along the magnetic field axis, for the currents of charge and chirality, when there is finite baryon density or an imbalance between left and right chiralities. This 'chiral magnetic spiral' is a gapless excitation transporting the currents of (i) charge (at finite chirality), and (ii) chirality (at finite baryon density) along the direction of the magnetic field. In both cases it also induces in the transverse directions oscillating currents of charge and chirality. In heavy ion collisions, the chiral magnetic spiral possibly provides contributions both to the out-of-plane and the in-plane dynamical charge fluctuations recently observed at BNL RHIC.
Some remarks on chiral symmetry in dense matter
International Nuclear Information System (INIS)
Kaellman, C.G.; Montonen, C.
1982-01-01
The restoration of chiral symmetry in quantum chromodynamics as the temperature T and the chemical potential vertical stroke μ vertical stroke are increased is discussed qualitatively and using effective field theories. The latter are shown not to give reliable quantitative estimates. It is argued that a dilute gas of instantons cannot be the main dynamical agent responsible for the breakdown of chiral symmetry. (orig.)
Introduction to Chiral Symmetry
Energy Technology Data Exchange (ETDEWEB)
Koch, Volker [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
2017-05-09
These lectures are an attempt to a pedagogical introduction into the elementary concepts of chiral symmetry in nuclear physics. We will also discuss some effective chiral models such as the linear and nonlinear sigma model as well as the essential ideas of chiral perturbation theory. We will present some applications to the physics of ultrarelativistic heavy ion collisionsd.
Introduction to chiral symmetry
International Nuclear Information System (INIS)
Koch, V.
1996-01-01
These lectures are an attempt to a pedagogical introduction into the elementary concepts of chiral symmetry in nuclear physics. Effective chiral models such as the linear and nonlinear sigma model will be discussed as well as the essential ideas of chiral perturbation theory. Some applications to the physics of ultrarelativistic heavy ion collisions will be presented
Chiral discotics; expression and amplification of chirality
Brunsveld, L.; Meijer, E.W.; Rowan, A.E.; Nolte, R.J.M.; Denmark, S.E.; Nolte, R.J.M.; Meijer, E.W.
2003-01-01
In this contribution, chirality and discotic liquid crystals are discussed as a tool for studying the self-assembly of these molecules, both in solution and in the solid state. Therefore, the objective of this chapter is to summarize and elucidate how molecular chirality can be expressed in discotic
Updated Abraham solvation parameters for polychlorinated biphenyls
van Noort, P.C.M.; Haftka, J.J.H.; Parsons, J.R.
2010-01-01
This study shows that the recently published polychlorinated biphenyl (PCB) Abraham solvation parameters predict PCB air−n-hexadecane and n-octanol−water partition coefficients very poorly, especially for highly ortho-chlorinated congeners. Therefore, an updated set of PCB solvation parameters was
Updated Abraham solvation parameters for polychlorinated biphenyls
Noort, van P.C.M.; Haftka, J.J.H.; Parsons, J.R.
2010-01-01
This study shows that the recently published polychlorinated biphenyl (PCB) Abraham solvation parameters predict PCB air-n-hexadecane and n-octanol-water partition coefficients very poorly, especially for highly ortho-chlorinated congeners. Therefore, an updated set of PCB solvation parameters was
On chiral and non chiral 1D supermultiplets
Energy Technology Data Exchange (ETDEWEB)
Toppan, Francesco, E-mail: toppan@cbpf.b [Centro Brasileiro de Pesquisas Fisicas (TEO/CBPF), Rio de Janeiro, RJ (Brazil). Coordenacao de Fisica Teorica
2011-07-01
In this talk I discuss and clarify some issues concerning chiral and non chiral properties of the one-dimensional supermultiplets of the N-extended supersymmetry. Quaternionic chirality can be defined for N = 4, 5, 6, 7, 8. Octonionic chirality for N = 8 and beyond. Inequivalent chiralities only arise when considering several copies of N = 4 or N = 8 supermultiplets. (author)
On chiral and non chiral 1D supermultiplets
International Nuclear Information System (INIS)
Toppan, Francesco
2011-01-01
In this talk I discuss and clarify some issues concerning chiral and non chiral properties of the one-dimensional supermultiplets of the N-extended supersymmetry. Quaternionic chirality can be defined for N = 4, 5, 6, 7, 8. Octonionic chirality for N = 8 and beyond. Inequivalent chiralities only arise when considering several copies of N = 4 or N = 8 supermultiplets. (author)
Gelation induced supramolecular chirality: chirality transfer, amplification and application.
Duan, Pengfei; Cao, Hai; Zhang, Li; Liu, Minghua
2014-08-14
Supramolecular chirality defines chirality at the supramolecular level, and is generated from the spatial arrangement of component molecules assembling through non-covalent interactions such as hydrogen bonding, van der Waals interactions, π-π stacking, hydrophobic interactions and so on. During the formation of low molecular weight gels (LMWGs), one kind of fascinating soft material, one frequently encounters the phenomenon of chirality as well as chiral nanostructures, either from chiral gelators or even achiral gelators. A view of gelation-induced supramolecular chirality will be very helpful to understand the self-assembly process of the gelator molecules as well as the chiral structures, the regulation of the chirality in the gels and the development of the "smart" chiral materials such as chiroptical devices, catalysts and chiral sensors. It necessitates fundamental understanding of chirality transfer and amplification in these supramolecular systems. In this review, recent progress in gelation-induced supramolecular chirality is discussed.
Mechanical separation of chiral dipoles by chiral light
International Nuclear Information System (INIS)
Canaguier-Durand, Antoine; Hutchison, James A; Genet, Cyriaque; Ebbesen, Thomas W
2013-01-01
We calculate optical forces and torques exerted on a chiral dipole by chiral light fields and reveal genuine chiral forces in combining the chiral contents of both light field and dipolar matter. Here, the optical chirality is characterized in a general way through the definition of optical chirality density and chirality flow. We show, in particular, that both terms have mechanical effects associated, respectively, with reactive and dissipative components of the chiral forces. Remarkably, these chiral force components are directly related to standard observables: optical rotation for the reactive component and circular dichroism for the dissipative one. As a consequence, the resulting forces and torques are dependent on the enantiomeric form of the chiral dipole. This suggests promising strategies for using chiral light forces to mechanically separate chiral objects according to their enantiomeric form. (paper)
Solvates of silico-12-molybdic acid with alcohols
International Nuclear Information System (INIS)
Punchuk, I.N.; Chuvaev, V.F.
1984-01-01
With the aim of investigating interaction processes of solid heteropolyacids and organic compounds, solvates are prepared. Solvates are products of adding gaseous methanol, ethanol and isopropanol to silico-12-molybdic acid. The compounds are studied by IR and PMR spectroscopy methods. Possible models for solvate structure are considered, as well as their connection with solvate properties and thermal decomposition
Fürthauer, S; Strempel, M; Grill, S W; Jülicher, F
2012-09-01
Active processes in biological systems often exhibit chiral asymmetries. Examples are the chirality of cytoskeletal filaments which interact with motor proteins, the chirality of the beat of cilia and flagella as well as the helical trajectories of many biological microswimmers. Here, we derive constitutive material equations for active fluids which account for the effects of active chiral processes. We identify active contributions to the antisymmetric part of the stress as well as active angular momentum fluxes. We discuss four types of elementary chiral motors and their effects on a surrounding fluid. We show that large-scale chiral flows can result from the collective behavior of such motors even in cases where isolated motors do not create a hydrodynamic far field.
Molecular-Level Design of Heterogeneous Chiral Catalysis
International Nuclear Information System (INIS)
Zaera, Francisco
2012-01-01
The following is a proposal to continue our multi-institutional research on heterogeneous chiral catalysis. Our team combines the use of surface-sensitive analytical techniques for the characterization of model systems with quantum and statistical mechanical calculations to interpret experimental data and guide the design of future research. Our investigation focuses on the interrelation among the three main mechanisms by which enantioselectivity can be bestowed to heterogeneous catalysts, namely: (1) by templating chirality via the adsorption of chiral supramolecular assemblies, (2) by using chiral modifiers capable of forming chiral complexes with the reactant and force enantioselective surface reactions, and (3) by forming naturally chiral surfaces using imprinting chiral agents. Individually, the members of our team are leaders in these various aspects of chiral catalysis, but the present program provides the vehicle to generate and exploit the synergies necessary to address the problem in a comprehensive manner. Our initial work has advanced the methodology needed for these studies, including an enantioselective titration procedure to identify surface chiral sites, infrared spectroscopy in situ at the interface between gases or liquids and solids to mimic realistic catalytic conditions, and DFT and Monte Carlo algorithms to simulate and understand chirality on surfaces. The next step, to be funded by the monies requested in this proposal, is to apply those methods to specific problems in chiral catalysis, including the identification of the requirements for the formation of supramolecular surface structures with enantioselective behavior, the search for better molecules to probe the chiral nature of the modified surfaces, the exploration of the transition from supramolecular to one-to-one chiral modification, the correlation of the adsorption characteristics of one-to-one chiral modifiers with their physical properties, in particular with their configuration
1 SUPPLEMENTARY INFORMATION Nonpolar Solvation Dynamics ...
Indian Academy of Sciences (India)
IITP
. S. NP. ( t. ) ( )t. SNeqm. NP. (a). (b). Figure S2. (a) Nonequilibrium solvation response functions calculated after averaging over different number of nonequilibrium trajectories. The response function converges after averaging over more than ...
Solvated electron structure in glassy matrices
International Nuclear Information System (INIS)
Kevan, L.
1981-01-01
Current knowledge of the detailed geometrical structure of solvated electrons in aqueous and organic media is summarized. The geometry of solvated electrons in glassy methanol, ethanol, and 2-methyltetrahydrofuran is discussed. Advanced electron magnetic resonance methods and development of new methods of analysis of electron spin echo modulation patterns, second moment line shapes, and forbidden photon spin-flip transitions for paramagnetic species in these disordered systems are discussed. 66 references are cited
Chen, Ting; Li, Shu-Ying; Wang, Dong; Wan, Li-Jun
2017-11-01
Noncovalently introducing stereogenic information is a promising approach to embed chirality in achiral molecular systems. However, the interplay of the noncovalently introduced chirality with the intrinsic chirality of molecules or molecular aggregations has rarely been addressed. We report a competitive chiral expression of the noncovalent interaction-mediated chirality induction and the intrinsic stereogenic center-controlled chirality induction in a two-dimensional (2D) molecular assembly at the liquid/solid interface. Two enantiomorphous honeycomb networks are formed by the coassembly of an achiral 5-(benzyloxy)isophthalic acid (BIC) derivative and 1-octanol at the liquid/solid interface. The preferential formation of the globally homochiral assembly can be achieved either by using the chiral analog of 1-octanol, ( S )-6-methyl-1-octanol, as a chiral coadsorber to induce chirality to the BIC assembly via noncovalent hydrogen bonding or by covalently linking a chiral center in the side chain of BIC. Both the chiral coadsorber and the intrinsically chiral BIC derivative can act as a chiral seeds to induce a preferred handedness in the assembly of the achiral BIC derivatives. Furthermore, the noncovalent interaction-mediated chirality induction can restrain or even overrule the manifestation of the intrinsic chirality of the BIC molecule and dominate the handedness of the 2D molecular coassembly. This study provides insight into the interplay of intrinsically chiral centers and external chiral coadsorbers in the chiral induction, transfer, and amplification processes of 2D molecular assembly.
Siegel's chiral boson and the chiral Schwinger model
International Nuclear Information System (INIS)
Berger, T.
1992-01-01
In this paper Siegel's proposal for a Lagrangian formulation of a chiral boson is analyzed by applying recent results on 2d chiral quantum gravity. A model is derived whose solution consists of a massive scalar and two massless chiral scalars. Therefore it is a minimally bosonized two-fermion chiral Schwinger model
Zhu, Hanyu; Yi, Jun; Li, Ming-yang; Xiao, Jun; Zhang, Lifa; Yang, Chih-Wen; Kaindl, Robert A.; Li, Lain-Jong; Wang, Yuan; Zhang, Xiang
2018-01-01
Chirality reveals symmetry breaking of the fundamental interaction of elementary particles. In condensed matter, for example, the chirality of electrons governs many unconventional transport phenomena such as the quantum Hall effect. Here we show that phonons can exhibit intrinsic chirality in monolayer tungsten diselenide. The broken inversion symmetry of the lattice lifts the degeneracy of clockwise and counterclockwise phonon modes at the corners of the Brillouin zone. We identified the phonons by the intervalley transfer of holes through hole-phonon interactions during the indirect infrared absorption, and we confirmed their chirality by the infrared circular dichroism arising from pseudoangular momentum conservation. The chiral phonons are important for electron-phonon coupling in solids, phonon-driven topological states, and energy-efficient information processing.
Zhu, Hanyu
2018-02-01
Chirality reveals symmetry breaking of the fundamental interaction of elementary particles. In condensed matter, for example, the chirality of electrons governs many unconventional transport phenomena such as the quantum Hall effect. Here we show that phonons can exhibit intrinsic chirality in monolayer tungsten diselenide. The broken inversion symmetry of the lattice lifts the degeneracy of clockwise and counterclockwise phonon modes at the corners of the Brillouin zone. We identified the phonons by the intervalley transfer of holes through hole-phonon interactions during the indirect infrared absorption, and we confirmed their chirality by the infrared circular dichroism arising from pseudoangular momentum conservation. The chiral phonons are important for electron-phonon coupling in solids, phonon-driven topological states, and energy-efficient information processing.
Chiral Spirals from Discontinuous Chiral Symmetry
Kojo, Toru
2014-09-01
Recently phases of the inhomongeneous chiral condensates (IChC) attract renewed attentions in quark matter context. A number of theoretical studies have suggested that in some domain of moderate quark density the IChC phases are energetically more favored than the normal, chiral symmetric phase. In particular, the NJL-type model studies indicate that the phase of IChCs may mask the usual 1st order chiral phase transition line and its critical end point, and might change the conventional wisdom. In this talk, I will discuss characteristic features of the IChC phases and their potential impacts on the compact star physics. In particular, some of the IChC phases open gaps near the quark Fermi surface, suppressing back-reaction from the quark to gluon sectors. This mechanism delays the chiral restoration in the strange quark sector, forbids the emergence of the large bag constant, and as a consequence, makes the quark matter EOS very stiff. Recently phases of the inhomongeneous chiral condensates (IChC) attract renewed attentions in quark matter context. A number of theoretical studies have suggested that in some domain of moderate quark density the IChC phases are energetically more favored than the normal, chiral symmetric phase. In particular, the NJL-type model studies indicate that the phase of IChCs may mask the usual 1st order chiral phase transition line and its critical end point, and might change the conventional wisdom. In this talk, I will discuss characteristic features of the IChC phases and their potential impacts on the compact star physics. In particular, some of the IChC phases open gaps near the quark Fermi surface, suppressing back-reaction from the quark to gluon sectors. This mechanism delays the chiral restoration in the strange quark sector, forbids the emergence of the large bag constant, and as a consequence, makes the quark matter EOS very stiff. NSF Grants PHY09-69790, PHY13-05891.
Geometrical approach to central molecular chirality: a chirality selection rule
Capozziello, S.; Lattanzi, A.
2004-01-01
Chirality is of primary importance in many areas of chemistry and has been extensively investigated since its discovery. We introduce here the description of central chirality for tetrahedral molecules using a geometrical approach based on complex numbers. According to this representation, for a molecule having n chiral centres, it is possible to define an index of chirality. Consequently a chirality selection rule has been derived which allows the characterization of a molecule as achiral, e...
Applications of chiral symmetry
International Nuclear Information System (INIS)
Pisarski, R.D.
1995-03-01
The author discusses several topics in the applications of chiral symmetry at nonzero temperature. First, where does the rho go? The answer: up. The restoration of chiral symmetry at a temperature T χ implies that the ρ and a 1 vector mesons are degenerate in mass. In a gauged linear sigma model the ρ mass increases with temperature, m ρ (T χ ) > m ρ (0). The author conjectures that at T χ the thermal ρ - a 1 , peak is relatively high, at about ∼1 GeV, with a width approximately that at zero temperature (up to standard kinematic factors). The ω meson also increases in mass, nearly degenerate with the ρ, but its width grows dramatically with temperature, increasing to at least ∼100 MeV by T χ . The author also stresses how utterly remarkable the principle of vector meson dominance is, when viewed from the modern perspective of the renormalization group. Secondly, he discusses the possible appearance of disoriented chiral condensates from open-quotes quenchedclose quotes heavy ion collisions. It appears difficult to obtain large domains of disoriented chiral condensates in the standard two flavor model. This leads to the last topic, which is the phase diagram for QCD with three flavors, and its proximity to the chiral critical point. QCD may be very near this chiral critical point, and one might thereby generated large domains of disoriented chiral condensates
International Nuclear Information System (INIS)
Park, Soohyun; Kim, Sang Jun; Hyun, Myung Ho
2012-01-01
Optically active chiral amines are important as building blocks for pharmaceuticals and as scaffolds for chiral ligands and, consequently, many efforts have been devoted to the development of efficient methods for their preparation. For example, reduction of amine precursors with chiral catalysts, enzymatic kinetic resolution or dynamic kinetic resolution of racemic amines and the direct amination of ketones with transaminases have been developed as the efficient methods for the preparation of optically active chiral amines. During the process of developing or utilizing optically active chiral amines, the methods for the determination of their enantiomeric composition are essential. Among various methods, liquid chromatographic resolution of enantiomers on chiral stationary phases (CSPs) have been known to be one of the most accurate and economic means for the determination of the enantiomeric composition of optically active chiral compounds. Especially, CSPs based on chiral crown ethers have been successfully used for the resolution of racemic primary amines. For example, CSPs based on (+)-(18-crown-6)-2,3,11,12-tetracarboxylic acid (CSP 1, Figure 1) or (3,3'-diphenyl-1,1'-binaphthyl)-20-crown-6 (CSP 2 and CSP 3, Figure 1) have been known to be quite effective for the resolution of cyclic and non-cyclic amines, various fluoroquinolone antibacterials containing a primary amino group, tocainide (antiarrhythmic agent) and its analogues, aryl-a-amino ketones and 3-amino-1,4-benzodiazepin-2-ones
International Nuclear Information System (INIS)
Musakhanov, M.M.
1980-01-01
The chiral bag model is considered. It is suggested that pions interact only with the surface of a quark ''bag'' and do not penetrate inside. In the case of a large bag the pion field is rather weak and goes to the linearized chiral bag model. Within that model the baryon mass spectrum, β decay axial constant, magnetic moments of baryons, pion-baryon coupling constants and their form factors are calculated. It is shown that pion corrections to the calculations according to the chiral bag model is essential. The obtained results are found to be in a reasonable agreement with the experimental data
Energy Technology Data Exchange (ETDEWEB)
Bourget, Antoine; Troost, Jan [Laboratoire de Physique Théorique, École Normale Supérieure, 24 rue Lhomond, 75005 Paris (France)
2016-03-23
We construct a covariant generating function for the spectrum of chiral primaries of symmetric orbifold conformal field theories with N=(4,4) supersymmetry in two dimensions. For seed target spaces K3 and T{sup 4}, the generating functions capture the SO(21) and SO(5) representation theoretic content of the chiral ring respectively. Via string dualities, we relate the transformation properties of the chiral ring under these isometries of the moduli space to the Lorentz covariance of perturbative string partition functions in flat space.
Spectral signatures of chirality
DEFF Research Database (Denmark)
Pedersen, Jesper Goor; Mortensen, Asger
2009-01-01
We present a new way of measuring chirality, via the spectral shift of photonic band gaps in one-dimensional structures. We derive an explicit mapping of the problem of oblique incidence of circularly polarized light on a chiral one-dimensional photonic crystal with negligible index contrast...... to the formally equivalent problem of linearly polarized light incident on-axis on a non-chiral structure with index contrast. We derive analytical expressions for the first-order shifts of the band gaps for negligible index contrast. These are modified to give good approximations to the band gap shifts also...
Biomolecular electrostatics and solvation: a computational perspective.
Ren, Pengyu; Chun, Jaehun; Thomas, Dennis G; Schnieders, Michael J; Marucho, Marcelo; Zhang, Jiajing; Baker, Nathan A
2012-11-01
An understanding of molecular interactions is essential for insight into biological systems at the molecular scale. Among the various components of molecular interactions, electrostatics are of special importance because of their long-range nature and their influence on polar or charged molecules, including water, aqueous ions, proteins, nucleic acids, carbohydrates, and membrane lipids. In particular, robust models of electrostatic interactions are essential for understanding the solvation properties of biomolecules and the effects of solvation upon biomolecular folding, binding, enzyme catalysis, and dynamics. Electrostatics, therefore, are of central importance to understanding biomolecular structure and modeling interactions within and among biological molecules. This review discusses the solvation of biomolecules with a computational biophysics view toward describing the phenomenon. While our main focus lies on the computational aspect of the models, we provide an overview of the basic elements of biomolecular solvation (e.g. solvent structure, polarization, ion binding, and non-polar behavior) in order to provide a background to understand the different types of solvation models.
Chiral near-fields around chiral dolmen nanostructure
International Nuclear Information System (INIS)
Fu, Tong; Wang, Tiankun; Chen, Yuyan; Wang, Yongkai; Qu, Yu; Zhang, Zhongyue
2017-01-01
Discriminating the handedness of the chiral molecule is of great importance in the field of pharmacology and biomedicine. Enhancing the chiral near-field is one way to increase the chiral signal of chiral molecules. In this paper, the chiral dolmen nanostructure (CDN) is proposed to enhance the chiral near-field. Numerical results show that the CDN can increase the optical chirality of the near-field by almost two orders of magnitude compared to that of a circularly polarized incident wave. In addition, the optical chirality of the near-field of the bonding mode is enhanced more than that of the antibonding mode. These results provide an effective method for tailoring the chiral near-field for biophotonics sensors. (paper)
Chiral Gold Nanoclusters: Atomic Level Origins of Chirality.
Zeng, Chenjie; Jin, Rongchao
2017-08-04
Chiral nanomaterials have received wide interest in many areas, but the exact origin of chirality at the atomic level remains elusive in many cases. With recent significant progress in atomically precise gold nanoclusters (e.g., thiolate-protected Au n (SR) m ), several origins of chirality have been unveiled based upon atomic structures determined by using single-crystal X-ray crystallography. The reported chiral Au n (SR) m structures explicitly reveal a predominant origin of chirality that arises from the Au-S chiral patterns at the metal-ligand interface, as opposed to the chiral arrangement of metal atoms in the inner core (i.e. kernel). In addition, chirality can also be introduced by a chiral ligand, manifested in the circular dichroism response from metal-based electronic transitions other than the ligand's own transition(s). Lastly, the chiral arrangement of carbon tails of the ligands has also been discovered in a very recent work on chiral Au 133 (SR) 52 and Au 246 (SR) 80 nanoclusters. Overall, the origins of chirality discovered in Au n (SR) m nanoclusters may provide models for the understanding of chirality origins in other types of nanomaterials and also constitute the basis for the development of various applications of chiral nanoparticles. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
Poladian, L; Straton, M; Docherty, A; Argyros, A
2011-01-17
We investigate the properties of optical fibres made from chiral materials, in which a contrast in optical activity forms the waveguide, rather than a contrast in the refractive index; we refer to such structures as pure chiral fibres. We present a mathematical formulation for solving the modes of circularly symmetric examples of such fibres and examine the guidance and polarisation properties of pure chiral step-index, Bragg and photonic crystal fibre designs. Their behaviour is shown to differ for left- and right-hand circular polarisation, allowing circular polarisations to be isolated and/or guided by different mechanisms, as well as differing from equivalent non-chiral fibres. The strength of optical activity required in each case is quantified.
Relativistic Chiral Kinetic Theory
International Nuclear Information System (INIS)
Stephanov, Mikhail
2016-01-01
This very brief review of the recent progress in chiral kinetic theory is based on the results of Refs. [J.-Y. Chen, D. T. Son, M. A. Stephanov, H.-U. Yee, Y. Yin, Lorentz Invariance in Chiral Kinetic Theory, Phys. Rev. Lett. 113 (18) (2014) 182302. doi: (10.1103/PhysRevLett.113.182302); J.-Y. Chen, D. T. Son, M. A. Stephanov, Collisions in Chiral Kinetic Theory, Phys. Rev. Lett. 115 (2) (2015) 021601. doi: (10.1103/PhysRevLett.115.021601); M. A. Stephanov, H.-U. Yee, The no-drag frame for anomalous chiral fluid, Phys. Rev. Lett. 116 (12) (2016) 122302. doi: (10.1103/PhysRevLett.116.122302)].
Relativistic Chiral Kinetic Theory
Energy Technology Data Exchange (ETDEWEB)
Stephanov, Mikhail
2016-12-15
This very brief review of the recent progress in chiral kinetic theory is based on the results of Refs. [J.-Y. Chen, D. T. Son, M. A. Stephanov, H.-U. Yee, Y. Yin, Lorentz Invariance in Chiral Kinetic Theory, Phys. Rev. Lett. 113 (18) (2014) 182302. doi: (10.1103/PhysRevLett.113.182302); J.-Y. Chen, D. T. Son, M. A. Stephanov, Collisions in Chiral Kinetic Theory, Phys. Rev. Lett. 115 (2) (2015) 021601. doi: (10.1103/PhysRevLett.115.021601); M. A. Stephanov, H.-U. Yee, The no-drag frame for anomalous chiral fluid, Phys. Rev. Lett. 116 (12) (2016) 122302. doi: (10.1103/PhysRevLett.116.122302)].
Energy Technology Data Exchange (ETDEWEB)
Becher,
2002-08-08
After contrasting the low energy effective theory for the baryon sector with one for the Goldstone sector, I use the example of pion nucleon scattering to discuss some of the progress and open issues in baryon chiral perturbation theory.
Generalized chiral perturbation theory
International Nuclear Information System (INIS)
Knecht, M.; Stern, J.
1994-01-01
The Generalized Chiral Perturbation Theory enlarges the framework of the standard χPT (Chiral Perturbation Theory), relaxing certain assumptions which do not necessarily follow from QCD or from experiment, and which are crucial for the usual formulation of the low energy expansion. In this way, experimental tests of the foundations of the standard χPT become possible. Emphasis is put on physical aspects rather than on formal developments of GχPT. (author). 31 refs
Generalized chiral membrane dynamics
International Nuclear Information System (INIS)
Cordero, R.; Rojas, E.
2003-01-01
We develop the dynamics of the chiral superconducting membranes (with null current) in an alternative geometrical approach. Besides of this, we show the equivalence of the resulting description with the one known Dirac-Nambu-Goto (DNG) case. Integrability for chiral string model is obtained using a proposed light-cone gauge. In a similar way, domain walls are integrated by means of a simple Ansatz. (Author)
International Nuclear Information System (INIS)
Sharpe, S.R.
1992-04-01
I develop a diagrammatic method for calculating chiral logarithms in the quenched approximation. While not rigorous, the method is based on physically reasonable assumptions, which can be tested by numerical simulations. The main results are that, at leading order in the chiral expansion, (a) there are no chiral logarithms in quenched f π m u = m d ; (b) the chiral logarithms in B K and related kaon B-parameters are, for m d = m s the same in the quenched approximation as in the full theory (c) for m π and the condensate, there are extra chiral logarithms due to loops containing the η', which lead to a peculiar non-analytic dependence of these quantities on the bare quark mass. Following the work of Gasser and Leutwyler, I discuss how there is a predictable finite volume dependence associated with each chiral logarithm. I compare the resulting predictions with numerical results: for most quantities the expected volume dependence is smaller than the errors. but for B V and B A there is an observed dependence which is consistent with the predictions
Solvated protein-DNA docking using HADDOCK
Energy Technology Data Exchange (ETDEWEB)
Dijk, Marc van; Visscher, Koen M.; Kastritis, Panagiotis L.; Bonvin, Alexandre M. J. J., E-mail: a.m.j.j.bonvin@uu.nl [Utrecht University, Bijvoet Center for Biomolecular Research, Faculty of Science-Chemistry (Netherlands)
2013-05-15
Interfacial water molecules play an important role in many aspects of protein-DNA specificity and recognition. Yet they have been mostly neglected in the computational modeling of these complexes. We present here a solvated docking protocol that allows explicit inclusion of water molecules in the docking of protein-DNA complexes and demonstrate its feasibility on a benchmark of 30 high-resolution protein-DNA complexes containing crystallographically-determined water molecules at their interfaces. Our protocol is capable of reproducing the solvation pattern at the interface and recovers hydrogen-bonded water-mediated contacts in many of the benchmark cases. Solvated docking leads to an overall improvement in the quality of the generated protein-DNA models for cases with limited conformational change of the partners upon complex formation. The applicability of this approach is demonstrated on real cases by docking a representative set of 6 complexes using unbound protein coordinates, model-built DNA and knowledge-based restraints. As HADDOCK supports the inclusion of a variety of NMR restraints, solvated docking is also applicable for NMR-based structure calculations of protein-DNA complexes.
Solvated protein–DNA docking using HADDOCK
International Nuclear Information System (INIS)
Dijk, Marc van; Visscher, Koen M.; Kastritis, Panagiotis L.; Bonvin, Alexandre M. J. J.
2013-01-01
Interfacial water molecules play an important role in many aspects of protein–DNA specificity and recognition. Yet they have been mostly neglected in the computational modeling of these complexes. We present here a solvated docking protocol that allows explicit inclusion of water molecules in the docking of protein–DNA complexes and demonstrate its feasibility on a benchmark of 30 high-resolution protein–DNA complexes containing crystallographically-determined water molecules at their interfaces. Our protocol is capable of reproducing the solvation pattern at the interface and recovers hydrogen-bonded water-mediated contacts in many of the benchmark cases. Solvated docking leads to an overall improvement in the quality of the generated protein–DNA models for cases with limited conformational change of the partners upon complex formation. The applicability of this approach is demonstrated on real cases by docking a representative set of 6 complexes using unbound protein coordinates, model-built DNA and knowledge-based restraints. As HADDOCK supports the inclusion of a variety of NMR restraints, solvated docking is also applicable for NMR-based structure calculations of protein–DNA complexes.
Solvated protein-DNA docking using HADDOCK
van Dijk, Marc; Visscher, Koen M; Bonvin, Alexandre M.J.J; Kastritis, Panagiotis L.
2013-01-01
Interfacial water molecules play an important role in many aspects of protein-DNA specificity and recognition. Yet they have been mostly neglected in the computational modeling of these complexes. We present here a solvated docking protocol that allows explicit inclusion of water molecules in the
Autoamplification of molecular chirality through the induction of supramolecular chirality
van Dijken, Derk Jan; Beierle, John M.; Stuart, Marc C. A.; Szymanski, Wiktor; Browne, Wesley R.; Feringa, Ben L.
2014-01-01
The novel concept for the autoamplification of molecular chirality, wherein the amplification proceeds through the induction of supramolecular chirality, is presented. A solution of prochiral, ring-open diarylethenes is doped with a small amount of their chiral, ring-closed counterpart. The
Partial solvation parameters and LSER molecular descriptors
International Nuclear Information System (INIS)
Panayiotou, Costas
2012-01-01
Graphical abstract: The one-to-one correspondence of LSER molecular descriptors and partial solvation parameters (PSPs) for propionic acid. Highlights: ► Quantum-mechanics based development of a new QSPR predictive method. ► One-to-one correspondence of partial solvation parameters and LSER molecular descriptors. ► Development of alternative routes for the determination of partial solvation parameters and solubility parameters. ► Expansion and enhancement of solubility parameter approach. - Abstract: The partial solvation parameters (PSP) have been defined recently, on the basis of the insight derived from modern quantum chemical calculations, in an effort to overcome some of the inherent restrictions of the original definition of solubility parameter and expand its range of applications. The present work continues along these lines and introduces two new solvation parameters, the van der Waals and the polarity/refractivity ones, which may replace both of the former dispersion and polar PSPs. Thus, one may use either the former scheme of PSPs (dispersion, polar, acidic, and basic) or, equivalently, the new scheme (van der Waals, polarity/refractivity, acidic, basic). The new definitions are made in a simple and straightforward manner and, thus, the strength and appeal of the widely accepted concept of solubility parameter is preserved. The inter-relations of the various PSPs are critically discussed and their values are tabulated for a variety of common substances. The advantage of the new scheme of PSPs is the bridge that makes with the corresponding Abraham’s LSER descriptors. With this bridge, one may exchange information between PSPs, LSER experimental scales, and quantum mechanics calculations such as via the COSMO-RS theory. The proposed scheme is a predictive one and it is applicable to, both, homo-solvated and hetero-solvated compounds. The new scheme is tested for the calculation of activity coefficients at infinite dilution, for octanol
Algebraic study of chiral anomalies
Indian Academy of Sciences (India)
Chiral anomalies; gauge theories; bundles; connections; quantum ﬁeld ... The algebraic structure of chiral anomalies is made globally valid on non-trivial bundles by the introduction of a ﬁxed background connection. ... Current Issue : Vol.
Silver Films with Hierarchical Chirality.
Ma, Liguo; Cao, Yuanyuan; Duan, Yingying; Han, Lu; Che, Shunai
2017-07-17
Physical fabrication of chiral metallic films usually results in singular or large-sized chirality, restricting the optical asymmetric responses to long electromagnetic wavelengths. The chiral molecule-induced formation of silver films prepared chemically on a copper substrate through a redox reaction is presented. Three levels of chirality were identified: primary twisted nanoflakes with atomic crystal lattices, secondary helical stacking of these nanoflakes to form nanoplates, and tertiary micrometer-sized circinates consisting of chiral arranged nanoplates. The chiral Ag films exhibited multiple plasmonic absorption- and scattering-based optical activities at UV/Vis wavelengths based on their hierarchical chirality. The Ag films showed chiral selectivity for amino acids in catalytic electrochemical reactions, which originated from their primary atomic crystal lattices. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
Chiral anomalies and differential geometry
International Nuclear Information System (INIS)
Zumino, B.
1983-10-01
Some properties of chiral anomalies are described from a geometric point of view. Topics include chiral anomalies and differential forms, transformation properties of the anomalies, identification and use of the anomalies, and normalization of the anomalies. 22 references
Advanced dielectric continuum model of preferential solvation
Basilevsky, Mikhail; Odinokov, Alexey; Nikitina, Ekaterina; Grigoriev, Fedor; Petrov, Nikolai; Alfimov, Mikhail
2009-01-01
A continuum model for solvation effects in binary solvent mixtures is formulated in terms of the density functional theory. The presence of two variables, namely, the dimensionless solvent composition y and the dimensionless total solvent density z, is an essential feature of binary systems. Their coupling, hidden in the structure of the local dielectric permittivity function, is postulated at the phenomenological level. Local equilibrium conditions are derived by a variation in the free energy functional expressed in terms of the composition and density variables. They appear as a pair of coupled equations defining y and z as spatial distributions. We consider the simplest spherically symmetric case of the Born-type ion immersed in the benzene/dimethylsulfoxide (DMSO) solvent mixture. The profiles of y(R ) and z(R ) along the radius R, which measures the distance from the ion center, are found in molecular dynamics (MD) simulations. It is shown that for a given solute ion z(R ) does not depend significantly on the composition variable y. A simplified solution is then obtained by inserting z(R ), found in the MD simulation for the pure DMSO, in the single equation which defines y(R ). In this way composition dependences of the main solvation effects are investigated. The local density augmentation appears as a peak of z(R ) at the ion boundary. It is responsible for the fine solvation effects missing when the ordinary solvation theories, in which z =1, are applied. These phenomena, studied for negative ions, reproduce consistently the simulation results. For positive ions the simulation shows that z ≫1 (z =5-6 at the maximum of the z peak), which means that an extremely dense solvation shell is formed. In such a situation the continuum description fails to be valid within a consistent parametrization.
Chiral Synthons in Pesticide Syntheses
Feringa, Bernard
1988-01-01
The use of chiral synthons in the preparation of enantiomerically pure pesticides is described in this chapter. Several routes to chiral synthons based on asymmetric synthesis or on natural products are illustrated. Important sources of chiral building blocks are reviewed. Furthermore the
Holographic Chiral Magnetic Spiral
International Nuclear Information System (INIS)
Kim, Keun-Young; Sahoo, Bindusar; Yee, Ho-Ung
2010-06-01
We study the ground state of baryonic/axial matter at zero temperature chiral-symmetry broken phase under a large magnetic field, in the framework of holographic QCD by Sakai-Sugimoto. Our study is motivated by a recent proposal of chiral magnetic spiral phase that has been argued to be favored against previously studied phase of homogeneous distribution of axial/baryonic currents in terms of meson super-currents dictated by triangle anomalies in QCD. Our results provide an existence proof of chiral magnetic spiral in strong coupling regime via holography, at least for large axial chemical potentials, whereas we don't find the phenomenon in the case of purely baryonic chemical potential. (author)
International Nuclear Information System (INIS)
Ecker, G.
1996-06-01
After a general introduction to the structure of effective field theories, the main ingredients of chiral perturbation theory are reviewed. Applications include the light quark mass ratios and pion-pion scattering to two-loop accuracy. In the pion-nucleon system, the linear σ model is contrasted with chiral perturbation theory. The heavy-nucleon expansion is used to construct the effective pion-nucleon Lagrangian to third order in the low-energy expansion, with applications to nucleon Compton scattering. (author)
International Nuclear Information System (INIS)
Cuypers, F.
1990-01-01
Chiral colour is considered in a general framework where the coupling constants associated with each SU(3) component are allowed to be different. To reproduce QCD at low energy, gluons and axigluons cannot then be maximally mixed. Present data form e + e - colliders contrains the axigluon mass to values between 50 GeV and 375 GeV whilst the mixing angle is bounded by 13deg and 45deg. The lower limit of the axigluon mass is a definite bound at 90% C.L., whereas the upper limit only applies if chiral colour is to explain the anomalously high rates of hadron production at TRISTAN. (orig.)
Chirality: from QCD to condensed matter
International Nuclear Information System (INIS)
Kharzeev, D.
2015-01-01
This lecture is about chirality and consists of 4 parts. In the first part a general introduction of chirality is given and its implementation in nuclear and particle physics, in particular the chiral magnetic effect, as well as Chirality in quantum materials (CME, optoelectronics, photonics) are discussed. The 2nd lecture is about the chiral magnetic effect. The 3rd lecture deals with the chiral magnetic effect and hydrodynamics and the last part with chirality and light. (nowak)
Chiral algebras for trinion theories
International Nuclear Information System (INIS)
Lemos, Madalena; Peelaers, Wolfger
2015-01-01
It was recently understood that one can identify a chiral algebra in any four-dimensional N=2 superconformal theory. In this note, we conjecture the full set of generators of the chiral algebras associated with the T n theories. The conjecture is motivated by making manifest the critical affine module structure in the graded partition function of the chiral algebras, which is computed by the Schur limit of the superconformal index for T n theories. We also explicitly construct the chiral algebra arising from the T 4 theory. Its null relations give rise to new T 4 Higgs branch chiral ring relations.
Chiral forces and molecular dissymmetry
International Nuclear Information System (INIS)
Mohan, R.
1992-01-01
Chiral molecules leading to helical macromolecules seem to preserve information and extend it better. In the biological world RNA is the very paradigm for self-replication, elongation and autocatalytic editing. The nucleic acid itself is not chiral. It acquires its chirality by association with D-sugars. Although the chiral information or selectivity put in by the unit monomer is no longer of much interest to the biologists - they tend to leave it to the Darwinian selection principle to take care of it as illustrated by Frank's model - it is vital to understand the origin of chirality. There are three different approaches for the chiral origin of life: (1) Phenomenological, (2) Electromagnetic molecular and Coriolis forces and (3) Atomic or nuclear force, the neutral weak current. The phenomenological approach involves spontaneous symmetry breaking fluctuations in far for equilibrium systems or nucleation and crystallization. Chance plays a major role in the chiral molecule selected
Chirality in molecular collision dynamics
Lombardi, Andrea; Palazzetti, Federico
2018-02-01
Chirality is a phenomenon that permeates the natural world, with implications for atomic and molecular physics, for fundamental forces and for the mechanisms at the origin of the early evolution of life and biomolecular homochirality. The manifestations of chirality in chemistry and biochemistry are numerous, the striking ones being chiral recognition and asymmetric synthesis with important applications in molecular sciences and in industrial and pharmaceutical chemistry. Chiral discrimination phenomena, due to the existence of two enantiomeric forms, very well known in the case of interaction with light, but still nearly disregarded in molecular collision studies. Here we review some ideas and recent advances about the role of chirality in molecular collisions, designing and illustrating molecular beam experiments for the demonstration of chiral effects and suggesting a scenario for a stereo-directional origin of chiral selection.
Relaxation dynamics following transition of solvated electrons
International Nuclear Information System (INIS)
Barnett, R.B.; Landman, U.; Nitzan, A.
1989-01-01
Relaxation dynamics following an electronic transition of an excess solvated electron in clusters and in bulk water is studied using an adiabatic simulation method. In this method the solvent evolves classically and the electron is constrained to a specified state. The coupling between the solvent and the excess electron is evaluated via the quantum expectation value of the electron--water molecule interaction potential. The relaxation following excitation (or deexcitation) is characterized by two time scales: (i) a very fast (/similar to/20--30 fs) one associated with molecular rotations in the first solvation shell about the electron, and (ii) a slower stage (/similar to/200 fs), which is of the order of the longitudinal dielectric relaxation time. The fast relaxation stage exhibits an isotope effect. The spectroscopical consequences of the relaxation dynamics are discussed
Generalized Born Models of Macromolecular Solvation Effects
Bashford, Donald; Case, David A.
2000-10-01
It would often be useful in computer simulations to use a simple description of solvation effects, instead of explicitly representing the individual solvent molecules. Continuum dielectric models often work well in describing the thermodynamic aspects of aqueous solvation, and approximations to such models that avoid the need to solve the Poisson equation are attractive because of their computational efficiency. Here we give an overview of one such approximation, the generalized Born model, which is simple and fast enough to be used for molecular dynamics simulations of proteins and nucleic acids. We discuss its strengths and weaknesses, both for its fidelity to the underlying continuum model and for its ability to replace explicit consideration of solvent molecules in macromolecular simulations. We focus particularly on versions of the generalized Born model that have a pair-wise analytical form, and therefore fit most naturally into conventional molecular mechanics calculations.
Theory of optical spectra of solvated electrons
International Nuclear Information System (INIS)
Kestner, N.R.
1975-01-01
During the last few years better theoretical models of solvated electron have been developed. These models allow one to calculate a priori the observable properties of the trapped electron. One of the most important and most widely determined properties is the optical spectrum. In this paper we consider the predictions of the theories not only as to the band maximum but line shape and width. In addition we will review how the theories predict these will depend on the solvent, pressure, temperature, and solvent density. In all cases extensive comparisons will be made with experimental work. In addition four new areas will be explored and recent results will be presented. These concern electrons in dense polar gases, the time development of the solvated electron spectrum, solvated electrons in mixed solvents, and photoelectron emission spectra (PEE) as it relates to higher excited states. This paper will review all recent theoretical calculations and present a critical review of the present status and future developments which are anticipated. The best theories are quite successful in predicting trends, and qualitative agreement concerning band maximum. The theory is still weak in predicting line shape and line width
Preferential solvation: dividing surface vs excess numbers.
Shimizu, Seishi; Matubayasi, Nobuyuki
2014-04-10
How do osmolytes affect the conformation and configuration of supramolecular assembly, such as ion channel opening and actin polymerization? The key to the answer lies in the excess solvation numbers of water and osmolyte molecules; these numbers are determinable solely from experimental data, as guaranteed by the phase rule, as we show through the exact solution theory of Kirkwood and Buff (KB). The osmotic stress technique (OST), in contrast, purposes to yield alternative hydration numbers through the use of the dividing surface borrowed from the adsorption theory. However, we show (i) OST is equivalent, when it becomes exact, to the crowding effect in which the osmolyte exclusion dominates over hydration; (ii) crowding is not the universal driving force of the osmolyte effect (e.g., actin polymerization); (iii) the dividing surface for solvation is useful only for crowding, unlike in the adsorption theory which necessitates its use due to the phase rule. KB thus clarifies the true meaning and limitations of the older perspectives on preferential solvation (such as solvent binding models, crowding, and OST), and enables excess number determination without any further assumptions.
Preferential Solvation of an Asymmetric Redox Molecule
Energy Technology Data Exchange (ETDEWEB)
Han, Kee Sung; Rajput, Nav Nidhi; Vijayakumar, M.; Wei, Xiaoliang; Wang, Wei; Hu, Jian Z.; Persson, Kristin A.; Mueller, Karl T.
2016-12-15
The fundamental correlations between inter-molecular interactions, solvation structure and functionality of electrolytes are in many cases unknown, particularly for multi-component liquid systems. In this work, we explore such correlations by investigating the complex interplay between solubility and solvation structure for the electrolyte system comprising N-(ferrocenylmethyl)-N,N-dimethyl-N-ethylammonium bistrifluoromethylsulfonimide (Fc1N112-TFSI) dissolved in a ternary carbonate solvent mixture using combined NMR relaxation and computational analyses. Probing the evolution of the solvent-solvent, ion-solvent and ion-ion interactions with an increase in solute concentration provides a molecular level understanding of the solubility limit of the Fc1N112-TFSI system. An increase in solute con-centration leads to pronounced Fc1N112-TFSI contact-ion pair formation by diminishing solvent-solvent and ion-solvent type interactions. At the solubility limit, the precipitation of solute is initiated through agglomeration of contact-ion pairs due to overlapping solvation shells.
Detecting the chirality for coupled quantum dots
International Nuclear Information System (INIS)
Cao Huijuan; Hu Lian
2008-01-01
We propose a scheme to detect the chirality for a system consisting of three coupled quantum dots. The chirality is found to be determined by the frequency of the transition between chiral states under the chiral symmetry broken perturbation. The results are important to construct quantum gates and to demonstrate chiral entangle states in the triangle spin dots
Conductometric determination of solvation numbers of alkali metal cations
International Nuclear Information System (INIS)
Fialkov, Yu.Ya.; Gorbachev, V.Yu.; Chumak, V.L.
1997-01-01
Theories describing the interrelation of ion mobility with their effective radii in solutions are considered. Possibility of using these theories for determination the solvation numbers n s of some ions is estimated. According to conductometric data values of n s are calculated for alkali metal ions in propylene carbonate. The data obtained are compared with solvation numbers determined with the use of entropies of ions solvation. Change of n s values within temperature range 273.15-323.15 K is considered. Using literature data the effect of crystallographic radii of cations and medium permittivity on the the values of solvation numbers of cations are analyzed. (author)
Non-uniform chiral phase in effective chiral quark models
International Nuclear Information System (INIS)
Sadzikowski, M.; Broniowski, W.
2000-01-01
We analyze the phase diagram in effective chiral quark models (the Nambu-Jona-Lasinio model, the σ-model with quarks) and show that at the mean-field level a phase with a periodically-modulated chiral fields separates the usual phases with broken and restored chiral symmetry. A possible signal of such a phase is the production of multipion jets travelling in opposite directions, with individual pions having momenta of the order of several hundred MeV. This signal can be interpreted in terms of disoriented chiral condensates. (author)
Chiral magnetic effect of light
Hayata, Tomoya
2018-05-01
We study a photonic analog of the chiral magnetic (vortical) effect. We discuss that the vector component of magnetoelectric tensors plays a role of "vector potential," and its rotation is understood as "magnetic field" of a light. Using the geometrical optics approximation, we show that "magnetic fields" cause an anomalous shift of a wave packet of a light through an interplay with the Berry curvature of photons. The mechanism is the same as that of the chiral magnetic (vortical) effect of a chiral fermion, so that we term the anomalous shift "chiral magnetic effect of a light." We further study the chiral magnetic effect of a light beyond geometric optics by directly solving the transmission problem of a wave packet at a surface of a magnetoelectric material. We show that the experimental signal of the chiral magnetic effect of a light is the nonvanishing of transverse displacements for the beam normally incident to a magnetoelectric material.
Chiral Responsive Liquid Quantum Dots.
Zhang, Jin; Ma, Junkai; Shi, Fangdan; Tian, Demei; Li, Haibing
2017-08-01
How to convert the weak chiral-interaction into the macroscopic properties of materials remains a huge challenge. Here, this study develops highly fluorescent, selectively chiral-responsive liquid quantum dots (liquid QDs) based on the hydrophobic interaction between the chiral chains and the oleic acid-stabilized QDs, which have been designated as (S)-1810-QDs. The fluorescence spectrum and liquidity of thermal control demonstrate the fluorescence properties and the fluidic behavior of (S)-1810-QDs in the solvent-free state. Especially, (S)-1810-QDs exhibit a highly chiral-selective response toward (1R, 2S)-2-amino-1,2-diphenyl ethanol. It is anticipated that this study will facilitate the construction of smart chiral fluidic sensors. More importantly, (S)-1810-QDs can become an attractive material for chiral separation. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
International Nuclear Information System (INIS)
Cuypers, F.
1989-01-01
The authors studies the phenomenological implications of the Chiral Colour model which allow him to derive experimental bounds on the axigluon mass or to predict deviations from the Standard Model. After a short introduction to the theory, the author examines the way it modifies the standard decay of quarkonium. Comparison with the observed lifetime of the upsilon allows him to exclude the existence of axigluons lighter than 9 GeV. (Others have since extended the work and were able to increase this limit to 25 GeV.) He then studies the Chiral Colour contribution to the hadronic cross-section in the electron-positron scattering and derive a conservative lower bound of 50 GeV for the axigluon mass. Finally, he predicts observable enhancements of the lifetime and rare decay channels of the Z O in the presence of light axigluons
Chiral Biomarkers in Meteorites
Hoover, Richard B.
2010-01-01
The chirality of organic molecules with the asymmetric location of group radicals was discovered in 1848 by Louis Pasteur during his investigations of the rotation of the plane of polarization of light by crystals of sodium ammonium paratartrate. It is well established that the amino acids in proteins are exclusively Levorotary (L-aminos) and the sugars in DNA and RNA are Dextrorotary (D-sugars). This phenomenon of homochirality of biological polymers is a fundamental property of all life known on Earth. Furthermore, abiotic production mechanisms typically yield recemic mixtures (i.e. equal amounts of the two enantiomers). When amino acids were first detected in carbonaceous meteorites, it was concluded that they were racemates. This conclusion was taken as evidence that they were extraterrestrial and produced by abiologically. Subsequent studies by numerous researchers have revealed that many of the amino acids in carbonaceous meteorites exhibit a significant L-excess. The observed chirality is much greater than that produced by any currently known abiotic processes (e.g. Linearly polarized light from neutron stars; Circularly polarized ultraviolet light from faint stars; optically active quartz powders; inclusion polymerization in clay minerals; Vester-Ulbricht hypothesis of parity violations, etc.). This paper compares the measured chirality detected in the amino acids of carbonaceous meteorites with the effect of these diverse abiotic processes. IT is concluded that the levels observed are inconsistent with post-arrival biological contamination or with any of the currently known abiotic production mechanisms. However, they are consistent with ancient biological processes on the meteorite parent body. This paper will consider these chiral biomarkers in view of the detection of possible microfossils found in the Orgueil and Murchison carbonaceous meteorites. Energy dispersive x-ray spectroscopy (EDS) data obtained on these morphological biomarkers will be
International Nuclear Information System (INIS)
Bastianelli, F.
1991-01-01
We examine the bosonization of chiral fermions in a gravitational background, using a path integral approach. The bosonic model is given by an action proposed some time ago by Floreanini and Jackiw, suitably coupled to gravity. We use a regulator for the path integral measure obtained from the general construction of Diaz, Hatsuda, Troost, van Nieuwenhuizen and Van Proeyen. We show that the effective actions are identical. (orig.)
International Nuclear Information System (INIS)
Colanero, K.; Chu, M.-C.
2002-01-01
We study a dynamical chiral bag model, in which massless fermions are confined within an impenetrable but movable bag coupled to meson fields. The self-consistent motion of the bag is obtained by solving the equations of motion exactly assuming spherical symmetry. When the bag interacts with an external meson wave we find three different kinds of resonances: fermionic, geometric, and σ resonances. We discuss the phenomenological implications of our results
Ahmed, Mohammad W.; Gao, Haiyan; Weller, Henry R.; Holstein, Barry
2007-10-01
pt. A. Plenary session. Opening remarks: experimental tests of chiral symmetry breaking / A. M. Bernstein. [Double pie symbols] scattering / H. Leutwyler. Chiral effective field theory in a [Triangle]-resonance region / V. Pascalutsa. Some recent developments in chiral perturbation theory / Ulf-G. Mei ner. Chiral extrapolation and nucleon structure from the lattice / R.D. Young. Recent results from HAPPEX / R. Michaels. Chiral symmetries and low energy searches for new physics / M.J. Ramsey-Musolf. Kaon physics: recent experimental progress / M. Moulson. Status of the Cabibbo angle / V. Cirigliano. Lattice QCD and nucleon spin structure / J.W. Negele. Spin sum rules and polarizabilities: results from Jefferson lab / J-P Chen. Compton scattering and nucleon polarisabilities / Judith A. McGovern. Virtual compton scattering at MIT-bates / R. Miskimen. Physics results from the BLAST detector at the BATES accelerator / R.P. Redwine. The [Pie sympbol]NN system, recent progress / C. Hanhart. Application of chiral nuclear forces to light nuclei / A. Nogga. New results on few-body experiments at low energy / Y. Nagai. Few-body lattice calculations / M.J. Savage. Research opportunities at the upgraded HI?S facility / H.R. Weller -- pt. B. Goldstone boson dynamics. Working group summary: Goldstone Boson dynamics / G. Colangelo and S. Giovannella. Recent results on radiative Kaon decays from NA48 and NA48/2 / S.G. López. Cusps in K-->3 [Pie symbol] decays / B. Kubis. Recent KTeV results on radiative Kaon decays / M.C. Ronquest. The [Double pie symbols] scattering amplitude / J.R. Peláez. Determination of the Regge parameters in the [Double pie symbols] scattering amplitude / I. Caprini. e+e- Hadronic cross section measurement at DA[symbol]NE with the KLOE detector / P. Beltrame. Measurement of the form factors of e+e- -->2([Pie symbol]+[Pie symbol]-), pp and the resonant parameters of the heavy charmonia at BES / H. Hu. Measurement of e+e- multihadronic cross section below 4
Identifying chiral bands in real nuclei
International Nuclear Information System (INIS)
Shirinda, O.; Lawrie, E.A.
2012-01-01
The application of the presently used fingerprints of chiral bands (originally derived for strongly broken chirality) is investigated for real chiral systems. In particular the chiral fingerprints concerning the B(M1) staggering patterns and the energy staggering are studied. It is found that both fingerprints show considerable changes for real chiral systems, a behaviour that creates a significant risk for misinterpretation of the experimental data and can lead to a failure to identify real chiral systems. (orig.)
Beem, Christopher; Rastelli, Leonardo; van Rees, Balt C.
2015-01-01
Four-dimensional N=2 superconformal field theories have families of protected correlation functions that possess the structure of two-dimensional chiral algebras. In this paper, we explore the chiral algebras that arise in this manner in the context of theories of class S. The class S duality web implies nontrivial associativity properties for the corresponding chiral algebras, the structure of which is best summarized in the language of generalized topological quantum field theory. We make a number of conjectures regarding the chiral algebras associated to various strongly coupled fixed points.
Nonpolar solvation dynamics for a nonpolar solute in room ...
Indian Academy of Sciences (India)
Sandipa Indra
2018-01-30
Jan 30, 2018 ... Keywords. Solvation dynamics; nonpolar solvation; ionic liquid; molecular dynamics; linear response theory. 1. ... J. Chem. Sci. (2018) 130:3 spectrum of the excited probe molecule for imida- .... Therefore, the solute and the RTIL ions interact only ... interval of 30 ps from a long equilibrium trajectory of dura-.
Directory of Open Access Journals (Sweden)
Phuong-Truc T. Pham
2009-08-01
Full Text Available The structure of abacavir (systematic name: {(1S,4R-4-[2-amino-6-(cyclopropylamino-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol, C14H18N6O·2.5CH3OH, consists of hydrogen-bonded ribbons which are further held together by additional hydrogen bonds involving the hydroxyl group and two N atoms on an adjacent purine. The asymmetric unit also contains 2.5 molecules of methanol solvate which were grossly disordered and were excluded using SQUEEZE subroutine in PLATON [Spek, (2009. Acta Cryst. D65, 148–155].
Rotation and solvation of ammonium ion
International Nuclear Information System (INIS)
Perrin, C.L.; Gipe, R.K.
1987-01-01
From nitrogen-15 spin-lattice relaxation times and nuclear Overhauser enhancements, the rotational correlations time tau/sub c/ for 15 NH 4 + was determined in s series of solvents. Values of tau/sub c/ range from 0.46 to 20 picoseconds. The solvent dependent of tau/sub c/ cannot be explained in terms of solvent polarity, molecular dipole moment, solvent basicity, solvent dielectric relaxation, or solvent viscosity. The rapid rotation and the variation with solvent can be accounted for by a model that involves hydrogen bonding of an NH proton to more than one solvent molecule in a disordered solvation environment. 25 references, 1 table
Simplified chiral superfield propagators for chiral constant mass superfields
International Nuclear Information System (INIS)
Srivastava, P.P.
1983-01-01
Unconstrained superfield potentials are introduced to derive Feynman rules for chiral superfields following conventional procedure which is easy and instructive. Propagators for the case when the mass parameters are constant chiral superfields are derived. The propagators reported here are very simple compared to those available in literature and allow a manageable calculation of higher loops. (Author) [pt
Chiral nanophotonics chiral optical properties of plasmonic systems
Schäferling, Martin
2017-01-01
This book describes the physics behind the optical properties of plasmonic nanostructures focusing on chiral aspects. It explains in detail how the geometry determines chiral near-fields and how to tailor their shape and strength. Electromagnetic fields with strong optical chirality interact strongly with chiral molecules and, therefore, can be used for enhancing the sensitivity of chiroptical spectroscopy techniques. Besides a short review of the latest results in the field of plasmonically enhanced enantiomer discrimination, this book introduces the concept of chiral plasmonic near-field sources for enhanced chiroptical spectroscopy. The discussion of the fundamental properties of these light sources provides the theoretical basis for further optimizations and is of interest for researchers at the intersection of nano-optics, plasmonics and stereochemistry. .
Chiral Cliffs: Investigating the Influence of Chirality on Binding Affinity.
Schneider, Nadine; Lewis, Richard A; Fechner, Nikolas; Ertl, Peter
2018-05-11
Chirality is understood by many as a binary concept: a molecule is either chiral or it is not. In terms of the action of a structure on polarized light, this is indeed true. When examined through the prism of molecular recognition, the answer becomes more nuanced. In this work, we investigated chiral behavior on protein-ligand binding: when does chirality make a difference in binding activity? Chirality is a property of the 3D structure, so recognition also requires an appreciation of the conformation. In many situations, the bioactive conformation is undefined. We set out to address this by defining and using several novel 2D descriptors to capture general characteristic features of the chiral center. Using machine-learning methods, we built different predictive models to estimate if a chiral pair (a set of two enantiomers) might exhibit a chiral cliff in a binding assay. A set of about 3800 chiral pairs extracted from the ChEMBL23 database was used to train and test our models. By achieving an accuracy of up to 75 %, our models provide good performance in discriminating chiral cliffs from non-cliffs. More importantly, we were able to derive some simple guidelines for when one can reasonably use a racemate and when an enantiopure compound is needed in an assay. We critically discuss our results and show detailed examples of using our guidelines. Along with this publication we provide our dataset, our novel descriptors, and the Python code to rebuild the predictive models. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
Lattice regularized chiral perturbation theory
International Nuclear Information System (INIS)
Borasoy, Bugra; Lewis, Randy; Ouimet, Pierre-Philippe A.
2004-01-01
Chiral perturbation theory can be defined and regularized on a spacetime lattice. A few motivations are discussed here, and an explicit lattice Lagrangian is reviewed. A particular aspect of the connection between lattice chiral perturbation theory and lattice QCD is explored through a study of the Wess-Zumino-Witten term
Two-chiral component microemulsion EKC - chiral surfactant and chiral oil. Part 2: diethyl tartrate.
Kahle, Kimberly A; Foley, Joe P
2007-08-01
In this second study on dual-chirality microemulsions containing a chiral surfactant and a chiral oil, a less hydrophobic and lower interfacial tension chiral oil, diethyl tartrate, is employed (Part 1, Foley, J. P. et al.., Electrophoresis, DOI: 10.1002/elps.200600551). Six stereochemical combinations of dodecoxycarbonylvaline (DDCV: R, S, or racemic, 2.00% w/v), racemic 2-hexanol (1.65% v/v), and diethyl tartrate (D, L, or racemic, 0.88% v/v) were examined as pseudostationary phases (PSPs) for the enantioseparation of six chiral pharmaceutical compounds: pseudoephedrine, ephedrine, N-methyl ephedrine, metoprolol, synephrine, and atenolol. Average efficiencies increased with the addition of a chiral oil to R-DDCV PSP formulations. Modest improvements in resolution and enantioselectivity (alpha(enant)) were achieved with two-chiral-component systems over the one-chiral-component microemulsion. Slight enantioselective synergies were confirmed using a thermodynamic model. Results obtained in this study are compared to those obtained in Part 1 as well as those obtained with chiral MEEKC using an achiral, low-interfacial-tension oil (ethyl acetate). Dual-chirality microemulsions with the more hydrophobic oil dibutyl tartrate yielded, relative to diethyl tartrate, higher efficiencies (100,000-134,000 vs. 80,800-94,300), but lower resolution (1.64-1.91 vs. 2.08-2.21) due to lower enantioselectivities (1.060-1.067 vs. 1.078-1.081). Atenolol enantiomers could not be separated with the dibutyl tartrate-based microemulsions but were partially resolved using diethyl tartrate microemulsions. A comparable single-chirality microemulsion based on the achiral oil ethyl acetate yielded, relative to diethyl tartrate, lower efficiency (78 300 vs. 91 600), higher resolution (1.99 vs. 1.83), and similar enantioselectivities.
Bagchi, Arjun; Basu, Rudranil; Detournary, Stéphane; Parekh, Pulastya
2018-05-01
We propose a holographic duality between a 2 dimensional (2d) chiral superconformal field theory and a certain theory of supergravity in 3d with flatspace boundary conditions that is obtained as a double scaling limit of a parity breaking theory of supergravity. We show how the asymptotic symmetries of the bulk theory reduce from the "despotic" super Bondi-Metzner-Sachs algebra (or equivalently the inhomogeneous super Galilean conformal algebra) to a single copy of the super-Virasoro algebra in this limit and also reproduce the same reduction from a study of null vectors in the putative 2d dual field theory.
Rho, Mannque
2008-01-01
This is the sequel to the first volume to treat in one effective field theory framework the physics of strongly interacting matter under extreme conditions. This is vital for understanding the high temperature phenomena taking place in relativistic heavy ion collisions and in the early Universe, as well as the high-density matter predicted to be present in compact stars. The underlying thesis is that what governs hadronic properties in a heat bath and/or a dense medium is hidden local symmetry which emerges from chiral dynamics of light quark systems and from the duality between QCD in 4D and
Luo, Xiaolong
2016-01-12
A novel homochiral zeolite-like metal-organic framework (ZMOF), [(Cu4I4) (dabco)2]·[Cu2(bbimb)]·3DMF (JLU-Liu23, dabco =1,4-diazabicyclo[2.2.2]-octane, H2bbimb =1,3-bis(2-benzimidazol)benzene, DMF = N,N-dimethylformamide), has been successfully constructed to host unprecedented DNA-like [Cu2(bbimb)]n polymers with double-helicity. The host-guest chirality interplay permitted the induced formation of an unusual gyroid MOF with homochirality and helical channels in the framework for the first time, JLU-Liu23. Importantly, the enantiomeric pairs (23P, 23M) can be promoted and isolated in the presence of appropriate chiral inducing agents, affording enantioselective separation of chiral molecules as well as small gas molecules. © 2016 American Chemical Society.
Nanoscale chirality in metal and semiconductor nanoparticles.
Kumar, Jatish; Thomas, K George; Liz-Marzán, Luis M
2016-10-18
The field of chirality has recently seen a rejuvenation due to the observation of chirality in inorganic nanomaterials. The advancements in understanding the origin of nanoscale chirality and the potential applications of chiroptical nanomaterials in the areas of optics, catalysis and biosensing, among others, have opened up new avenues toward new concepts and design of novel materials. In this article, we review the concept of nanoscale chirality in metal nanoclusters and semiconductor quantum dots, then focus on recent experimental and theoretical advances in chiral metal nanoparticles and plasmonic chirality. Selected examples of potential applications and an outlook on the research on chiral nanomaterials are additionally provided.
International Nuclear Information System (INIS)
Harada, Masayasu
2009-01-01
Chiral perturbation theory has been used for great number of phenomenological analyses in low energy QCD as well as the lattice QCD analyses since the creation of the theory by Weinberg in 1979 followed by its consolidation by Gasser and Leutwyler in 1984 and 85. The theory is now the highly established one as the approach based on the effective field theory to search for Green function including quantum correlations in the frame of the systematic expansion technique using Lagrangian which includes all of the terms allowed by the symmetry. This review has been intended to describe how systematically physical quantities are calculated in the framework of the chiral symmetry. Consequently many of the various phenomenological analyses are not taken up here for which other reports are to be referred. Further views are foreseen to be developed based on the theory in addition to numbers of results reported up to the present. Finally π-π scattering is taken up to discuss to what energy scale the theory is available. (S. Funahashi)
Lodahl, Peter; Mahmoodian, Sahand; Stobbe, Søren; Rauschenbeutel, Arno; Schneeweiss, Philipp; Volz, Jürgen; Pichler, Hannes; Zoller, Peter
2017-01-25
Advanced photonic nanostructures are currently revolutionizing the optics and photonics that underpin applications ranging from light technology to quantum-information processing. The strong light confinement in these structures can lock the local polarization of the light to its propagation direction, leading to propagation-direction-dependent emission, scattering and absorption of photons by quantum emitters. The possibility of such a propagation-direction-dependent, or chiral, light-matter interaction is not accounted for in standard quantum optics and its recent discovery brought about the research field of chiral quantum optics. The latter offers fundamentally new functionalities and applications: it enables the assembly of non-reciprocal single-photon devices that can be operated in a quantum superposition of two or more of their operational states and the realization of deterministic spin-photon interfaces. Moreover, engineered directional photonic reservoirs could lead to the development of complex quantum networks that, for example, could simulate novel classes of quantum many-body systems.
Solvation of hydrocarbons in aqueous-organic mixtures
International Nuclear Information System (INIS)
Sedov, I.A.; Magsumov, T.I.; Solomonov, B.N.
2016-01-01
Highlights: • Thermodynamic functions of solvation in mixtures of water with acetone and acetonitrile are measured at T = 298.15 K. • Solvation of n-octane and toluene in aqueous-organic mixtures is studied. • When increasing water content, Gibbs free energies grow up steadily, while enthalpies have a maximum. • Hydrocarbons are preferentially solvated with organic cosolvent even in mixtures with rather high water content. • Acetonitrile suppresses the hydrophobic effect less than acetone. - Abstract: We study the solvation of two hydrocarbons, n-octane and toluene, in binary mixtures of water with organic cosolvents. Two polar aprotic cosolvents that are miscible with water in any proportions, acetonitrile and acetone, were considered. We determine the magnitudes of thermodynamic functions of dissolution and solvation at T = 298.15 K in the mixtures with various compositions. Solution calorimetry was used to measure the enthalpies of solution, and GC headspace analysis was applied to obtain limiting activity coefficients of solutes in the studied systems. For the first time, the enthalpies of solution of alkane in the mixtures with high water content were measured directly. We observed well-pronounced maxima of the dependencies of enthalpies of solvation from the composition of solvent and no maxima for the Gibbs free energies of solvation. Two factors are concluded to be important to explain the observed tendencies: high energy cost of reorganization of binary solvent upon insertion of solute molecules and preferential surrounding of hydrocarbons with the molecules of organic cosolvent. Enthalpy-entropy compensation leads to a steady growth of the Gibbs free energies with increasing water content. On the other hand, consideration of the plots of the Gibbs free energy against enthalpy of solvation clearly shows that the solvation properties are changed dramatically after addition of a rather small amount of organic cosolvents. It is shown that they
Solvation of lithium ion in dimethoxyethane and propylene carbonate
Chaban, Vitaly
2015-07-01
Solvation of the lithium ion (Li+) in dimethoxyethane (DME) and propylene carbonate (PC) is of scientific significance and urgency in the context of lithium-ion batteries. I report PM7-MD simulations on the composition of Li+ solvation shells (SH) in a few DME/PC mixtures. The equimolar mixture features preferential solvation by PC, in agreement with classical MD studies. However, one DME molecule is always present in the first SH, supplementing the cage formed by five PC molecules. As PC molecules get removed, DME gradually substitutes vacant places. In the PC-poor mixtures, an entire SH is populated by five DME molecules.
Chiral DOTA chelators as an improved platform for biomedical imaging and therapy applications.
Dai, Lixiong; Jones, Chloe M; Chan, Wesley Ting Kwok; Pham, Tiffany A; Ling, Xiaoxi; Gale, Eric M; Rotile, Nicholas J; Tai, William Chi-Shing; Anderson, Carolyn J; Caravan, Peter; Law, Ga-Lai
2018-02-27
Despite established clinical utilisation, there is an increasing need for safer, more inert gadolinium-based contrast agents, and for chelators that react rapidly with radiometals. Here we report the syntheses of a series of chiral DOTA chelators and their corresponding metal complexes and reveal properties that transcend the parent DOTA compound. We incorporated symmetrical chiral substituents around the tetraaza ring, imparting enhanced rigidity to the DOTA cavity, enabling control over the range of stereoisomers of the lanthanide complexes. The Gd chiral DOTA complexes are shown to be orders of magnitude more inert to Gd release than [GdDOTA] - . These compounds also exhibit very-fast water exchange rates in an optimal range for high field imaging. Radiolabeling studies with (Cu-64/Lu-177) also demonstrate faster labelling properties. These chiral DOTA chelators are alternative general platforms for the development of stable, high relaxivity contrast agents, and for radiometal complexes used for imaging and/or therapy.
Chiral perturbation theory with nucleons
International Nuclear Information System (INIS)
Meissner, U.G.
1991-09-01
I review the constraints posed on the interactions of pions, nucleons and photons by the spontaneously broken chiral symmetry of QCD. The framework to perform these calculations, chiral perturbation theory, is briefly discussed in the meson sector. The method is a simultaneous expansion of the Greens functions in powers of external moments and quark masses around the massless case, the chiral limit. To perform this expansion, use is made of a phenomenological Lagrangian which encodes the Ward-identities and pertinent symmetries of QCD. The concept of chiral power counting is introduced. The main part of the lectures of consists in describing how to include baryons (nucleons) and how the chiral structure is modified by the fact that the nucleon mass in the chiral limit does not vanish. Particular emphasis is put on working out applications to show the strengths and limitations of the methods. Some processes which are discussed are threshold photopion production, low-energy compton scattering off nucleons, πN scattering and the σ-term. The implications of the broken chiral symmetry on the nuclear forces are briefly described. An alternative approach, in which the baryons are treated as very heavy fields, is touched upon
Chiral recognition in separation science: an overview.
Scriba, Gerhard K E
2013-01-01
Chiral recognition phenomena play an important role in nature as well as analytical separation sciences. In separation sciences such as chromatography and capillary electrophoresis, enantiospecific interactions between the enantiomers of an analyte and the chiral selector are required in order to observe enantioseparations. Due to the large structural variety of chiral selectors applied, different mechanisms and structural features contribute to the chiral recognition process. This chapter briefly illustrates the current models of the enantiospecific recognition on the structural basics of various chiral selectors.
New remarks on chiral bosonization
International Nuclear Information System (INIS)
Souza Dutra, A. de
1992-01-01
We discuss a certain duality between the constraints appearing in ordinary Lagrangian density and its first order counterpart for the gauged Siegel chiral boson. It is demonstrated the equivalence, at the classical level, of the two versions of the gauged Siegel chiral boson to its corresponding gauged Floreanini-Jackiw chiral bosons. It is also argued that the most general constrained Lagrangian density, that leads to a bosonic field obeying a first order differential equation of motion and preserve simultaneously Lorentz invariance, is just the Floreanini-Jackiw one. (author)
Vector mesons and chiral symmetry
International Nuclear Information System (INIS)
Ecker, G.
1989-01-01
The ambiguities in the off-shell behaviour of spin-1 exchange can be resolved to O(p 4 ) in the chiral low-energy expansion if the asymptotic behaviour of QCD is properly incorporated. As a consequence, the chiral version of vector (and axial-vector) meson dominance is model independent. Additional high-energy constraints motivated by QCD determine the V,A resonance couplings uniquely. In particular, QCD in its effective chiral realization sucessfully predicts Γ(ρ→2π). 10 refs. (Author)
Nonlinear spectroscopic studies of chiral media
International Nuclear Information System (INIS)
Belkin, Mikhail Alexandrovich
2004-01-01
Molecular chirality plays an important role in chemistry, biology, and medicine. Traditional optical techniques for probing chirality, such as circular dichroism and Raman optical activity rely on electric-dipole forbidden transitions. As a result, their intrinsic low sensitivity limits their use to probe bulk chirality rather than chiral surfaces, monolayers or thin films often important for chemical or biological systems. Contrary to the traditional chirality probes, chiral signal in sum-frequency generation (SFG) is electric-dipole allowed both on chiral surface and in chiral bulk making it a much more promising tool for probing molecular chirality. SFG from a chiral medium was first proposed in 1965, but had never been experimentally confirmed until this thesis work was performed. This thesis describes a set of experiments successfully demonstrating that chiral SFG responses from chiral monolayers and liquids are observable. It shows that, with tunable inputs, SFG can be used as a sensitive spectroscopic tool to probe chirality in both electronic and vibrational resonances of chiral molecules. The monolayer sensitivity is feasible in both cases. It also discusses the relevant theoretical models explaining the origin and the strength of the chiral signal in vibrational and electronic SFG spectroscopies
Zero-point energy effects in anion solvation shells.
Habershon, Scott
2014-05-21
By comparing classical and quantum-mechanical (path-integral-based) molecular simulations of solvated halide anions X(-) [X = F, Cl, Br and I], we identify an ion-specific quantum contribution to anion-water hydrogen-bond dynamics; this effect has not been identified in previous simulation studies. For anions such as fluoride, which strongly bind water molecules in the first solvation shell, quantum simulations exhibit hydrogen-bond dynamics nearly 40% faster than the corresponding classical results, whereas those anions which form a weakly bound solvation shell, such as iodide, exhibit a quantum effect of around 10%. This observation can be rationalized by considering the different zero-point energy (ZPE) of the water vibrational modes in the first solvation shell; for strongly binding anions, the ZPE of bound water molecules is larger, giving rise to faster dynamics in quantum simulations. These results are consistent with experimental investigations of anion-bound water vibrational and reorientational motion.
Proton solvation and proton transfer in chemical and electrochemical processes
International Nuclear Information System (INIS)
Lengyel, S.; Conway, B.E.
1983-01-01
This chapter examines the proton solvation and characterization of the H 3 O + ion, proton transfer in chemical ionization processes in solution, continuous proton transfer in conductance processes, and proton transfer in electrode processes. Topics considered include the condition of the proton in solution, the molecular structure of the H 3 O + ion, thermodynamics of proton solvation, overall hydration energy of the proton, hydration of H 3 O + , deuteron solvation, partial molal entropy and volume and the entropy of proton hydration, proton solvation in alcoholic solutions, analogies to electrons in semiconductors, continuous proton transfer in conductance, definition and phenomenology of the unusual mobility of the proton in solution, solvent structure changes in relation to anomalous proton mobility, the kinetics of the proton-transfer event, theories of abnormal proton conductance, and the general theory of the contribution of transfer reactions to overall transport processes
Energy Technology Data Exchange (ETDEWEB)
Price, C E; Shepard, J R [Colorado Univ., Boulder (USA). Dept. of Physics
1991-04-18
We compute properties of the nucleon in a hybrid chiral model based on the linear {sigma}-model with quark degrees of freedom treated explicity. In contrast to previous calculations, we do not use the hedgehog ansatz. Instead we solve self-consistently for a state with well defined spin and isospin projections. We allow this state to be deformed and find that, although d- and g-state admixtures in the predominantly s-state single quark wave functions are not large, they have profound effects on many nucleon properties including magnetic moments and g{sub A}. Our best fit parameters provide excellent agreement with experiment but are much different from those determined in hedgehog calculations. (orig.).
Cook, Jamie E.
2012-01-01
Amino acids are among the most heavily studied organic compound class in carbonaceous chondrites. The abundance, distributions, enantiomeric compositions, and stable isotopic ratios of amino acids have been determined in carbonaceous chondrites fi'om a range of classes and petrographic types, with interesting correlations observed between these properties and the class and typc of the chondritcs. In particular, isomeric distributions appear to correlate with parent bodies (chondrite class). In addition, certain chiral amino acids are found in enantiomeric excess in some chondrites. The delivery of these enantiomeric excesses to the early Earth may have contributed to the origin of the homochirality that is central to life on Earth today. This talk will explore the amino acids in carbonaceous chondritcs and their relevance to the origin of life.
Chiral fermions on the lattice
International Nuclear Information System (INIS)
Randjbar Daemi, S.; Strathdee, J.
1995-01-01
The overlap approach to chiral gauge theories on arbitrary D-dimensional lattices is studied. The doubling problem and its relation to chiral anomalies for D = 2 and 4 is examined. In each case it is shown that the doublers can be eliminated and the well known perturbative results for chiral anomalies can be recovered. We also consider the multi-flavour case and give the general criteria for the construction of anomaly free chiral gauge theories on arbitrary lattices. We calculate the second order terms in a continuum approximation to the overlap formula in D dimensions and show that they coincide with the bilinear part of the effective action of D-dimensional Weyl fermions coupled to a background gauge field. Finally, using the same formalism we reproduce the correct Lorentz, diffeomorphism and gauge anomalies in the coupling of a Weyl fermion to 2-dimensional gravitation and Maxwell fields. (author). 15 refs
Switching of chirality by light
Feringa, B.L.; Schoevaars, A.M; Jager, W.F.; de Lange, B.; Huck, N.P.M.
1996-01-01
Optically active photoresponsive molecules are described by which control of chirality is achieved by light. These chiroptical molecular switches are based on inherently dissymmetric overcrowded alkenes and the synthesis, resolution and dynamic stereochemical properties are discussed. Introduction
Chiral dynamics with (nonstrange quarks
Directory of Open Access Journals (Sweden)
Kubis Bastian
2017-01-01
Full Text Available We review the results and achievements of the project B.3. Topics addressed include pion photoproduction off the proton and off deuterium, three-flavor chiral perturbation theory studies, chiral symmetry tests in Goldstone boson decays, the development of unitarized chiral perturbation theory to next-to-leading order, the two-pole structure of the Λ(1405, the dynamical generation of the lowest S11 resonances, the theory of hadronic atoms and its application to various systems, precision studies in light-meson decays based on dispersion theory, the Roy–Steiner analysis of pion–nucleon scattering, a high-precision extraction of the elusive pion–nucleon σ-term, and aspects of chiral dynamics in few-nucleon systems.
Chiral topological insulator of magnons
Li, Bo; Kovalev, Alexey A.
2018-05-01
We propose a magnon realization of 3D topological insulator in the AIII (chiral symmetry) topological class. The topological magnon gap opens due to the presence of Dzyaloshinskii-Moriya interactions. The existence of the topological invariant is established by calculating the bulk winding number of the system. Within our model, the surface magnon Dirac cone is protected by the sublattice chiral symmetry. By analyzing the magnon surface modes, we confirm that the backscattering is prohibited. By weakly breaking the chiral symmetry, we observe the magnon Hall response on the surface due to opening of the gap. Finally, we show that by changing certain parameters, the system can be tuned between the chiral topological insulator, three-dimensional magnon anomalous Hall, and Weyl magnon phases.
Review of chiral perturbation theory
Indian Academy of Sciences (India)
Abstract. A review of chiral perturbation theory and recent developments on the comparison of its predictions with experiment is presented. Some interesting topics with scope for further elaboration are touched upon.
Ultrafast transient-absorption of the solvated electron in water
International Nuclear Information System (INIS)
Kimura, Y.; Alfano, J.C.; Walhout, P.K.; Barbara, P.F.
1994-01-01
Ultrafast near infrared (NIR)-pump/variable wavelength probe transient-absorption spectroscopy has been performed on the aqueous solvated electron. The photodynamics of the solvated electron excited to its p-state are qualitatively similar to previous measurements of the dynamics of photoinjected electrons at high energy. This result confirms the previous interpretation of photoinjected electron dynamics as having a rate-limiting bottleneck at low energies presumably involving the p-state
Chirality-controlled crystallization via screw dislocations.
Sung, Baeckkyoung; de la Cotte, Alexis; Grelet, Eric
2018-04-11
Chirality plays an important role in science from enantiomeric separation in chemistry to chiral plasmonics in nanotechnology. However, the understanding of chirality amplification from chiral building blocks to ordered helical superstructures remains a challenge. Here, we demonstrate that topological defects, such as screw dislocations, can drive the chirality transfer from particle to supramolecular structure level during the crystallization process. By using a model system of chiral particles, which enables direct imaging of single particle incorporation into growing crystals, we show that the crystallization kinetic pathway is the key parameter for monitoring, via the defects, the chirality amplification of the crystalline structures from racemic to predominantly homohelical. We provide an explanation based on the interplay between geometrical frustration, racemization induced by thermal fluctuations, and particle chirality. Our results demonstrate that screw dislocations not only promote the growth, but also control the chiral morphology and therefore the functionality of crystalline states.
Chiral thermodynamics of nuclear matter
Energy Technology Data Exchange (ETDEWEB)
Fiorilla, Salvatore
2012-10-23
The equation of state of nuclear matter is calculated at finite temperature in the framework of in-medium chiral perturbation theory up to three-loop order. The dependence of its thermodynamic properties on the isospin-asymmetry is investigated. The chiral quark condensate is evaluated for symmetric nuclear matter. Its behaviour as a function of density and temperature sets important nuclear physics constraints for the QCD phase diagram.
Homogenization of resonant chiral metamaterials
DEFF Research Database (Denmark)
Andryieuski, Andrei; Menzel, C.; Rockstuhl, Carsten
2010-01-01
Homogenization of metamaterials is a crucial issue as it allows to describe their optical response in terms of effective wave parameters as, e.g., propagation constants. In this paper we consider the possible homogenization of chiral metamaterials. We show that for meta-atoms of a certain size...... an analytical criterion for performing the homogenization and a tool to predict the homogenization limit. We show that strong coupling between meta-atoms of chiral metamaterials may prevent their homogenization at all....
Chiral thermodynamics of nuclear matter
International Nuclear Information System (INIS)
Fiorilla, Salvatore
2012-01-01
The equation of state of nuclear matter is calculated at finite temperature in the framework of in-medium chiral perturbation theory up to three-loop order. The dependence of its thermodynamic properties on the isospin-asymmetry is investigated. The chiral quark condensate is evaluated for symmetric nuclear matter. Its behaviour as a function of density and temperature sets important nuclear physics constraints for the QCD phase diagram.
Macdonald index and chiral algebra
Song, Jaewon
2017-08-01
For any 4d N = 2 SCFT, there is a subsector described by a 2d chiral algebra. The vacuum character of the chiral algebra reproduces the Schur index of the corresponding 4d theory. The Macdonald index counts the same set of operators as the Schur index, but the former has one more fugacity than the latter. We conjecture a prescription to obtain the Macdonald index from the chiral algebra. The vacuum module admits a filtration, from which we construct an associated graded vector space. From this grading, we conjecture a notion of refined character for the vacuum module of a chiral algebra, which reproduces the Macdonald index. We test this prescription for the Argyres-Douglas theories of type ( A 1 , A 2 n ) and ( A 1 , D 2 n+1) where the chiral algebras are given by Virasoro and \\widehat{su}(2) affine Kac-Moody algebra. When the chiral algebra has more than one family of generators, our prescription requires a knowledge of the generators from the 4d.
Noort, van P.C.M.
2013-01-01
Abraham solvation equations find widespread use in environmental chemistry and pharmaco-chemistry. The coefficients in these equations, which are solvent (system) descriptors, are usually determined by fitting experimental data. To simplify the determination of these coefficients in Abraham
Water-enhanced solvation of organics
Energy Technology Data Exchange (ETDEWEB)
Lee, Jane H. [Univ. of California, Berkeley, CA (United States)
1993-07-01
Water-enhanced solvation (WES) was explored for Lewis acid solutes in Lewis base organic solvents, to develop cheap extract regeneration processes. WES for solid solutes was determined from ratios of solubilities of solutes in water-sat. and low-water solvent; both were determined from solid-liquid equilibrium. Vapor-headspace analysis was used to determine solute activity coefficients as function of organic phase water concentration. WES magnitudes of volatile solutes were normalized, set equal to slope of log γ_{s} vs x_{w}/x_{s} curve. From graph shape Δ(log γ_{s}) represents relative change in solute activity coefficient. Solutes investigated by vapor-headspace analysis were acetic acid, propionic acid, ethanol, 1,2-propylene glycol, 2,3-butylene glycol. Monocarboxylic acids had largest decrease in activity coefficient with water addition followed by glycols and alcohols. Propionic acid in cyclohexanone showed greatest water-enhancement Δ(log γ_{acid})/Δ(x_{w}/x_{acid}) = -0.25. In methylcyclohexanone, the decrease of the activity coefficient of propionic acid was -0.19. Activity coefficient of propionic acid in methylcyclohexanone stopped decreasing once the water reached a 2:1 water to acid mole ratio, implying a stoichiometric relation between water, ketone, and acid. Except for 2,3-butanediol, activity coefficients of the solutes studied decreased monotonically with water content. Activity coefficient curves of ethanol, 1,2-propanediol and 2,3-butanediol did not level off at large water/solute mole ratio. Solutes investigated by solid-liquid equilibrium were citric acid, gallic acid, phenol, xylenols, 2-naphthol. Saturation concentration of citric acid in anhydrous butyl acetate increased from 0.0009 to 0.087 mol/L after 1.3 % (g/g) water co-dissolved into organic phase. Effect of water-enhanced solvation for citric acid is very large but very small for phenol and its derivatives.
Chiral memory via chiral amplification and selective depolymerization of porphyrin aggregates
Helmich, F.A.; Lee, C.C.; Schenning, A.P.H.J.; Meijer, E.W.
2010-01-01
Chiral memory at the supramolecular level is obtained via a new approach using chiral Zn porphrins and achiral Cu porphyrins. In a "sergeant-and-soldiers" experiment, the Zn "sergeant" transfers its own chirality to Cu "soldiers" and, after chiral amplification, the "sergeant" is removed from the
Pliego, Josefredo R.
2017-07-01
The cluster expansion method has been used in the imperfect gas theory for several decades. This paper proposes a cluster expansion of the solvation free energy difference. This difference, which results from a change in the solute-solvent potential energy, can be written as the logarithm of a finite series. Similar to the Mayer function, the terms in the series are related to configurational integrals, which makes the integrand relevant only for configurations of the solvent molecules close to the solute. In addition, the terms involve interaction of solute with one, two, and so on solvent molecules. The approach could be used for hybrid quantum mechanical and molecular mechanics methods or mixed cluster-continuum approximation. A simple form of the theory was applied for prediction of pKa in methanol; the results indicated that three explicit methanol molecules and the dielectric continuum lead to a root of mean squared error (RMSE) of only 1.3 pKa units, whereas the pure continuum solvation model based on density method leads to a RMSE of 6.6 pKa units.
Effects of chirality and surface stresses on the bending and buckling of chiral nanowires
International Nuclear Information System (INIS)
Wang, Jian-Shan; Shimada, Takahiro; Kitamura, Takayuki; Wang, Gang-Feng
2014-01-01
Due to their superior optical, elastic and electrical properties, chiral nanowires have many applications as sensors, probes, and building blocks of nanoelectromechanical systems. In this paper, we develop a refined Euler–Bernoulli beam model for chiral nanowires with surface effects and material chirality incorporated. This refined model is employed to investigate the bending and buckling of chiral nanowires. It is found that surface effects and material chirality significantly affect the elastic behaviour of chiral nanowires. This study is helpful not only for understanding the size-dependent behaviour of chiral nanowires, but also for characterizing their mechanical properties. (paper)
Energy Technology Data Exchange (ETDEWEB)
Rahaman, Anisur, E-mail: anisur.rahman@saha.ac.in
2015-10-15
The vector type of interaction of the Thirring–Wess model was replaced by the chiral type and a new model was presented which was termed as chiral Thirring–Wess model in Rahaman (2015). The model was studied there with a Faddeevian class of regularization. Few ambiguity parameters were allowed there with the apprehension that unitarity might be threatened like the chiral generation of the Schwinger model. In the present work it has been shown that no counter term containing the regularization ambiguity is needed for this model to be physically sensible. So the chiral Thirring–Wess model is studied here without the presence of any ambiguity parameter and it has been found that the model not only remains exactly solvable but also does not lose the unitarity like the chiral generation of the Schwinger model. The phase space structure and the theoretical spectrum of this new model have been determined in the present scenario. The theoretical spectrum is found to contain a massive boson with ambiguity free mass and a massless boson.
International Nuclear Information System (INIS)
Rahaman, Anisur
2015-01-01
The vector type of interaction of the Thirring–Wess model was replaced by the chiral type and a new model was presented which was termed as chiral Thirring–Wess model in Rahaman (2015). The model was studied there with a Faddeevian class of regularization. Few ambiguity parameters were allowed there with the apprehension that unitarity might be threatened like the chiral generation of the Schwinger model. In the present work it has been shown that no counter term containing the regularization ambiguity is needed for this model to be physically sensible. So the chiral Thirring–Wess model is studied here without the presence of any ambiguity parameter and it has been found that the model not only remains exactly solvable but also does not lose the unitarity like the chiral generation of the Schwinger model. The phase space structure and the theoretical spectrum of this new model have been determined in the present scenario. The theoretical spectrum is found to contain a massive boson with ambiguity free mass and a massless boson
What's wrong with anomalous chiral gauge theory?
International Nuclear Information System (INIS)
Kieu, T.D.
1994-05-01
It is argued on general ground and demonstrated in the particular example of the Chiral Schwinger Model that there is nothing wrong with apparently anomalous chiral gauge theory. If quantised correctly, there should be no gauge anomaly and chiral gauge theory should be renormalisable and unitary, even in higher dimensions and with non-Abelian gauge groups. Furthermore, it is claimed that mass terms for gauge bosons and chiral fermions can be generated without spoiling the gauge invariance. 19 refs
Chirality: a relational geometric-physical property.
Gerlach, Hans
2013-11-01
The definition of the term chirality by Lord Kelvin in 1893 and 1904 is analyzed by taking crystallography at that time into account. This shows clearly that chirality is a relational geometric-physical property, i.e., two relations between isometric objects are possible: homochiral or heterochiral. In scientific articles the relational term chirality is often mistaken for the two valued measure for the individual (absolute) sense of chirality, an arbitrary attributive term. © 2013 Wiley Periodicals, Inc.
Extreme chirality in Swiss roll metamaterials
International Nuclear Information System (INIS)
Demetriadou, A; Pendry, J B
2009-01-01
The chiral Swiss roll metamaterial is a resonant, magnetic medium that exhibits a negative refractive band for one-wave polarization. Its unique structure facilitates huge chiral effects: a plane polarized wave propagating through this system can change its polarization by 90 deg. in less than a wavelength. Such chirality is at least 100 times greater than previous structures have achieved. In this paper, we discuss this extreme chiral behaviour with both numerical and analytical results.
Order and correlation contributions to the entropy of hydrophobic solvation
Energy Technology Data Exchange (ETDEWEB)
Liu, Maoyuan; Besford, Quinn Alexander; Mulvaney, Thomas; Gray-Weale, Angus, E-mail: gusgw@gusgw.net [School of Chemistry, The University of Melbourne, Victoria 3010 (Australia)
2015-03-21
The entropy of hydrophobic solvation has been explained as the result of ordered solvation structures, of hydrogen bonds, of the small size of the water molecule, of dispersion forces, and of solvent density fluctuations. We report a new approach to the calculation of the entropy of hydrophobic solvation, along with tests of and comparisons to several other methods. The methods are assessed in the light of the available thermodynamic and spectroscopic information on the effects of temperature on hydrophobic solvation. Five model hydrophobes in SPC/E water give benchmark solvation entropies via Widom’s test-particle insertion method, and other methods and models are tested against these particle-insertion results. Entropies associated with distributions of tetrahedral order, of electric field, and of solvent dipole orientations are examined. We find these contributions are small compared to the benchmark particle-insertion entropy. Competitive with or better than other theories in accuracy, but with no free parameters, is the new estimate of the entropy contributed by correlations between dipole moments. Dipole correlations account for most of the hydrophobic solvation entropy for all models studied and capture the distinctive temperature dependence seen in thermodynamic and spectroscopic experiments. Entropies based on pair and many-body correlations in number density approach the correct magnitudes but fail to describe temperature and size dependences, respectively. Hydrogen-bond definitions and free energies that best reproduce entropies from simulations are reported, but it is difficult to choose one hydrogen bond model that fits a variety of experiments. The use of information theory, scaled-particle theory, and related methods is discussed briefly. Our results provide a test of the Frank-Evans hypothesis that the negative solvation entropy is due to structured water near the solute, complement the spectroscopic detection of that solvation structure by
Chiral dynamics of baryons in the perturbative chiral quark model
Energy Technology Data Exchange (ETDEWEB)
Pumsa-ard, K.
2006-07-01
In this work we develop and apply variants of a perturbative chiral quark model (PCQM) to the study of baryonic properties dominantly in the low-energy region. In a first step we consider a noncovariant form of the PCQM, where confinement is modelled by a static, effective potential and chiral corrections are treated to second order, in line with similar chiral quark models. We apply the PCQM to the study of the electromagnetic form factors of the baryon octet. We focus in particular on the low-energy observables such as the magnetic moments, the charge and magnetic radii. In addition, the electromagnetic N-delta transition is also studied in the framework of the PCQM. In the chiral loop calculations we consider a quark propagator, which is restricted to the quark ground state, or in hadronic language to nucleon and delta intermediate states, for simplicity. We furthermore include the low-lying excited states to the quark propagator. In particular, the charge radius of the neutron and the transverse helicity amplitudes of the N-delta transition are considerably improved by this additional effect. In a next step we develop a manifestly Lorentz covariant version of the PCQM, where in addition higher order chiral corrections are included. The full chiral quark Lagrangian is motivated by and in analogy to the one of Chiral Perturbation Theory (ChPT). This Lagrangian contains a set of low energy constants (LECs), which are parameters encoding short distance effects and heavy degrees of freedom. We evaluate the chiral Lagrangian to order O(p{sup 4}) and to one loop to generate the dressing of the bare quark operators by pseudoscalar mesons. In addition we include the vector meson degrees of freedom in our study. Projection of the dressed quark operators on the baryonic level serves to calculate the relevant matrix elements. In a first application of this scheme, we resort to a parameterization of the valence quark form factors in the electromagnetic sector. Constraints
Chiral measurements with the Fixed-Point Dirac operator and construction of chiral currents
International Nuclear Information System (INIS)
Hasenfratz, P.; Hauswirth, S.; Holland, K.; Joerg, T.; Niedermayer, F.
2002-01-01
In this preliminary study, we examine the chiral properties of the parametrized Fixed-Point Dirac operator D FP , see how to improve its chirality via the Overlap construction, measure the renormalized quark condensate Σ-circumflex and the topological susceptibility χ t , and investigate local chirality of near zero modes of the Dirac operator. We also give a general construction of chiral currents and densities for chiral lattice actions
Standard electrode potential, Tafel equation, and the solvation thermodynamics.
Matyushov, Dmitry V
2009-06-21
Equilibrium in the electronic subsystem across the solution-metal interface is considered to connect the standard electrode potential to the statistics of localized electronic states in solution. We argue that a correct derivation of the Nernst equation for the electrode potential requires a careful separation of the relevant time scales. An equation for the standard metal potential is derived linking it to the thermodynamics of solvation. The Anderson-Newns model for electronic delocalization between the solution and the electrode is combined with a bilinear model of solute-solvent coupling introducing nonlinear solvation into the theory of heterogeneous electron transfer. We therefore are capable of addressing the question of how nonlinear solvation affects electrochemical observables. The transfer coefficient of electrode kinetics is shown to be equal to the derivative of the free energy, or generalized force, required to shift the unoccupied electronic level in the bulk. The transfer coefficient thus directly quantifies the extent of nonlinear solvation of the redox couple. The current model allows the transfer coefficient to deviate from the value of 0.5 of the linear solvation models at zero electrode overpotential. The electrode current curves become asymmetric in respect to the change in the sign of the electrode overpotential.
Solvation structures of lithium halides in methanol–water mixtures
International Nuclear Information System (INIS)
Sarkar, Atanu; Dixit, Mayank Kumar; Tembe, B.L.
2015-01-01
Highlights: • Potentials of mean force for Li + -halides are calculated in methanol–water mixtures. • Stable CIP for x methanol = 1.0 becomes unstable at and below x methanol = 0.75. • The Li + ion is preferentially solvated by methanol molecules. • The halide ions are preferentially solvated by water molecules. - Abstract: The potentials of mean force (PMFs) for the ion pairs, Li + −Cl − , Li + −Br − and Li + −I − have been calculated in five methanol–water compositions. The results obtained are verified by trailing the trajectories and calculating the ion pair distance residence times. Local structures around the ions are studied using the radial distribution functions, density profiles, orientational correlation functions, running coordination numbers and excess coordination numbers. The major change in PMF is observed as the methanol mole fraction (x methanol ) is changed from 1.0 to 0.75. The stable contact ion pair occurring for x methanol = 1.0 becomes unstable at and below x methanol = 0.75. The preferential solvation data show that the halide ions are always preferentially solvated by water molecules. Although the lithium ion is preferentially solvated by methanol molecules, there is significant affinity towards water molecules as well
Pion polarizability in a chiral quark model
International Nuclear Information System (INIS)
Volkov, M.K.; Ehbert, D.
1980-01-01
The pion polarizability is calculated in a chiral meson-quark model at the one-loop level. The results are in complete agreement with earlier ones obtained within a chiral meson-baryon theory. A critical discussion of a recent paper by Lanta and Tarrach is given. The results of the paper give evidence to the nonlinear chiral Lagrangian favour
Quenched Chiral Perturbation Theory to one loop
Colangelo, G.; Pallante, E.
The divergences of the generating functional of quenched Chiral Perturbation theory (qCHPT) to one loop are computed in closed form. We show how the quenched chiral logarithms can be reabsorbed in the renormalization of the B0 parameter of the leading order Lagrangian. Finally, we do the chiral
Variational approach to chiral quark models
Energy Technology Data Exchange (ETDEWEB)
Futami, Yasuhiko; Odajima, Yasuhiko; Suzuki, Akira
1987-03-01
A variational approach is applied to a chiral quark model to test the validity of the perturbative treatment of the pion-quark interaction based on the chiral symmetry principle. It is indispensably related to the chiral symmetry breaking radius if the pion-quark interaction can be regarded as a perturbation.
A variational approach to chiral quark models
International Nuclear Information System (INIS)
Futami, Yasuhiko; Odajima, Yasuhiko; Suzuki, Akira.
1987-01-01
A variational approach is applied to a chiral quark model to test the validity of the perturbative treatment of the pion-quark interaction based on the chiral symmetry principle. It is indispensably related to the chiral symmetry breaking radius if the pion-quark interaction can be regarded as a perturbation. (author)
Chirality plays important roles in radiopharmaceuticals
International Nuclear Information System (INIS)
Shen Yumei
2006-01-01
The paper introduces the basic concept of chirality, target specific selectivity and their relationship in radiopharmaceuticals. If the ligands labeled by radionuclides have chiral center, the enantiomers must be separated, or the target specific selectivity will not be good. Chirality is one of the most important factors which must be considered in the study of the structure-activity relationship of radiopharmaceuticals. (authors)
International Nuclear Information System (INIS)
Rho, M.
1982-01-01
As an aid to discussing the structure of nucleons and nuclei conceptual framework, heuristic arguments are presented which indicate that a hadron can be considered as a bag consisting of two different phases. The chiral structure of the phase outside the bag is discussed in terms of effective field theories and it is shown to what extent experiments in nuclei can constrain the structure of such theories. Results thus obtained are then combined to set up a set of equations for the bag structure of u and d hadrons, incorporating asymptotic freedom in the phase inside of the bag confinement of quarks and gluons by boundary conditions and spontaneously broken chiral symmetry in the outside. This set of equations which represent a chirally invariant generalization of the M.I.T. bag model is then solved. (U.K.)
Fusion rules of chiral algebras
International Nuclear Information System (INIS)
Gaberdiel, M.
1994-01-01
Recently we showed that for the case of the WZW and the minimal models fusion can be understood as a certain ring-like tensor product of the symmetry algebra. In this paper we generalize this analysis to arbitrary chiral algebras. We define the tensor product of conformal field theory in the general case and prove that it is associative and symmetric up to equivalence. We also determine explicitly the action of the chiral algebra on this tensor product. In the second part of the paper we demonstrate that this framework provides a powerful tool for calculating restrictions for the fusion rules of chiral algebras. We exhibit this for the case of the W 3 algebra and the N=1 and N=2 NS superconformal algebras. (orig.)
Physics of chiral symmetry breaking
International Nuclear Information System (INIS)
Shuryak, E.V.
1991-01-01
This subsection of the 'Modeling QCD' Workshop has included five talks. E. Shuryak spoke on 'Recent Progress in Understanding Chiral Symmetry Breaking'; below it is split into two parts: (i) a mini-review of the field and (ii) a brief presentation of the status of the theory of interacting instantons. The next sections correspond to the following talks: (iii) K. Goeke et al., 'Chiral Restoration and Medium Corrections to Nucleon in the NJL Model'; (iv) M. Takizawa and K. Kubodera, 'Study of Meson Properties and Quark Condensates in the NJL Model with Instanton Effects'; (v) G. Klein and A. G. Williams, 'Dynamical Chiral Symmetry Breaking in Dual QCD'; and (vi) R. D. Ball, 'Skyrmions and Baryons.' (orig.)
Chirality and gravitational parity violation.
Bargueño, Pedro
2015-06-01
In this review, parity-violating gravitational potentials are presented as possible sources of both true and false chirality. In particular, whereas phenomenological long-range spin-dependent gravitational potentials contain both truly and falsely chiral terms, it is shown that there are models that extend general relativity including also coupling of fermionic degrees of freedom to gravity in the presence of torsion, which give place to short-range truly chiral interactions similar to that usually considered in molecular physics. Physical mechanisms which give place to gravitational parity violation together with the expected size of the effects and their experimental constraints are discussed. Finally, the possible role of parity-violating gravity in the origin of homochirality and a road map for future research works in quantum chemistry is presented. © 2015 Wiley Periodicals, Inc.
Chiral interaction and biomolecular evolution
International Nuclear Information System (INIS)
Gilat, G.
1992-01-01
Recent developments in the concept of chiral interaction open now new options and dynamical possibilities for biomolecules which have so far been overlooked. A few of these possibilities are mentioned, such as the control mechanism of enzymatic activity and the role played by non-ergodicity in evolutionary processes. It is shown that chiral interaction, being a surface phenomenon, does not obey Barron's symmetry constraints, which are suitable for force fields present in bulk interactions. In particular, the situation at the ocean-air surface in the prebiotic era is described, as well as the possible role played by chiral interaction in conjunction with the terrestrial magnetic field normal to the ocean surface, which could have lead to a process of deracernization at the ocean-air interface. (author)
Chiral soliton models for baryons
International Nuclear Information System (INIS)
Weigel, H.
2008-01-01
This concise research monograph introduces and reviews the concept of chiral soliton models for baryons. In these models, baryons emerge as (topological) defects of the chiral field. The many applications shed light on a number of baryon properties, ranging from static properties via nucleon resonances and deep inelastic scattering to even heavy ion collisions. As far as possible, the theoretical investigations are confronted with experiment. Conceived to bridge the gap between advanced graduate textbooks and the research literature, this volume also features a number of appendices to help nonspecialist readers to follow in more detail some of the calculations in the main text. (orig.)
Surface defects and chiral algebras
Energy Technology Data Exchange (ETDEWEB)
Córdova, Clay [School of Natural Sciences, Institute for Advanced Study,1 Einstein Dr, Princeton, NJ 08540 (United States); Gaiotto, Davide [Perimeter Institute for Theoretical Physics,31 Caroline St N, Waterloo, ON N2L 2Y5 (Canada); Shao, Shu-Heng [School of Natural Sciences, Institute for Advanced Study,1 Einstein Dr, Princeton, NJ 08540 (United States)
2017-05-26
We investigate superconformal surface defects in four-dimensional N=2 superconformal theories. Each such defect gives rise to a module of the associated chiral algebra and the surface defect Schur index is the character of this module. Various natural chiral algebra operations such as Drinfeld-Sokolov reduction and spectral flow can be interpreted as constructions involving four-dimensional surface defects. We compute the index of these defects in the free hypermultiplet theory and Argyres-Douglas theories, using both infrared techniques involving BPS states, as well as renormalization group flows onto Higgs branches. In each case we find perfect agreement with the predicted characters.
Asymmetric Synthesis via Chiral Aziridines
DEFF Research Database (Denmark)
Tanner, David Ackland; Harden, Adrian; Wyatt, Paul
1996-01-01
A series of chiral bis(aziridines) has been synthesised and evaluated as chelating ligands for a variety of asymmetric transformations mediated by metals [Os (dihydroxylation), Pd (allylic alkylation) Cu (cyclopropanation and aziridination, Li (1,2-addition of organolithiums to imines)]. In the b......A series of chiral bis(aziridines) has been synthesised and evaluated as chelating ligands for a variety of asymmetric transformations mediated by metals [Os (dihydroxylation), Pd (allylic alkylation) Cu (cyclopropanation and aziridination, Li (1,2-addition of organolithiums to imines...
Chiral symmetry on the lattice
International Nuclear Information System (INIS)
Creutz, M.
1994-11-01
The author reviews some of the difficulties associated with chiral symmetry in the context of a lattice regulator. The author discusses the structure of Wilson Fermions when the hopping parameter is in the vicinity of its critical value. Here one flavor contrasts sharply with the case of more, where a residual chiral symmetry survives anomalies. The author briefly discusses the surface mode approach, the use of mirror Fermions to cancel anomalies, and finally speculates on the problems with lattice versions of the standard model
Reversible optical transcription of supramolecular chirality into molecular chirality
Jong, Jaap J.D. de; Lucas, Linda N.; Kellogg, Richard M.; Esch, Jan H. van; Feringa, Bernard
2004-01-01
In nature, key molecular processes such as communication, replication, and enzyme catalysis all rely on a delicate balance between molecular and supramolecular chirality. Here we report the design, synthesis, and operation of a reversible, photoresponsive, self-assembling molecular system in which
Oscillation damping of chiral string loops
International Nuclear Information System (INIS)
Babichev, Eugeny; Dokuchaev, Vyacheslav
2002-01-01
Chiral cosmic string loops tend to the stationary (vorton) configuration due to energy loss into gravitational and electromagnetic radiation. We describe the asymptotic behavior of near stationary chiral loops and their fading to vortons. General limits on the gravitational and electromagnetic energy losses by near stationary chiral loops are found. For these loops we estimate the oscillation damping time. We present solvable examples of gravitational radiation energy loss by some chiral loop configurations. The analytical dependence of string energy with time is found in the case of the chiral ring with small amplitude radial oscillations
Jenkins, H Donald Brooke; Glasser, Leslie
2004-12-08
We present a quite general thermodynamic "difference" rule, derived from thermochemical first principles, quantifying the difference between the standard thermodynamic properties, P, of a solid n-solvate (or n-hydrate), n-S, containing n molecules of solvate, S (water or other) and the corresponding solid parent (unsolvated) salt: [P[n-solvate] - P[parent
Water Evaporation and Conformational Changes from Partially Solvated Ubiquitin
Directory of Open Access Journals (Sweden)
Saravana Prakash Thirumuruganandham
2010-01-01
Full Text Available Using molecular dynamics simulation, we study the evaporation of water molecules off partially solvated ubiquitin. The evaporation and cooling rates are determined for a molecule at the initial temperature of 300 K. The cooling rate is found to be around 3 K/ns, and decreases with water temperature in the course of the evaporation. The conformation changes are monitored by studying a variety of intermediate partially solvated ubiquitin structures. We find that ubiquitin shrinks with decreasing hydration shell and exposes more of its hydrophilic surface area to the surrounding.
Dipole moments of molecules solvated in helium nanodroplets
International Nuclear Information System (INIS)
Stiles, Paul L.; Nauta, Klaas; Miller, Roger E.
2003-01-01
Stark spectra are reported for hydrogen cyanide and cyanoacetylene solvated in helium nanodroplets. The goal of this study is to understand the influence of the helium solvent on measurements of the permanent electric dipole moment of a molecule. We find that the dipole moments of the helium solvated molecules, calculated assuming the electric field is the same as in vacuum, are slightly smaller than the well-known gas-phase dipole moments of HCN and HCCCN. A simple elliptical cavity model quantitatively accounts for this difference, which arises from the dipole-induced polarization of the helium
Chiral Recognition and Separation by Chirality-Enriched Metal-Organic Frameworks.
Das, Saikat; Xu, Shixian; Ben, Teng; Qiu, Shilun
2018-05-16
Endowed with chiral channels and pores, chiral metal-organic frameworks (MOFs) are highly useful; however, their synthesis remains a challenge given that most chiral building blocks are expensive. Although MOFs with induced chirality have been reported to avoid this shortcoming, no study providing evidence for the ee value of such MOFs has yet been reported. We herein describe the first study on the efficiency of chiral induction in MOFs using inexpensive achiral building blocks and fully recoverable chiral dopants to control the handedness of racemic MOFs. This method yielded chirality-enriched MOFs with accessible pores. The ability of the materials to form host-guest complexes was probed with enantiomers of varying size and coordination and in solvents with varying polarity. Furthermore, mixed-matrix membranes (MMMs) composed of chirality-enriched MOF particles dispersed in a polymer matrix demonstrated a new route for chiral separation. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
DEFF Research Database (Denmark)
Nuermaimaiti, Ajiguli; Bombis, Christian; Knudsen, Martin Markvard
2014-01-01
Molecular-level insights into chiral adsorption phenomena are highly relevant within the fields of asymmetric heterogeneous catalysis or chiral separation and may contribute to understand the origins of homochirality in nature. Here, we investigate chiral induction by the "sergeants and soldiers......" mechanism for an oligo(phenylene ethynylene) based chiral conformational switch by coadsorbing it with an intrinsically chiral seed on Au(111). Through statistical analysis of scanning tunneling microscopy (STM) data we demonstrate successful chiral induction with a very low concentration of seeding...... molecules down to 3%. The microscopic mechanism for the observed chiral induction is suggested to involve nucleation of the intrinsically chiral seeds, allowing for effective transfer and amplification of chirality to large numbers of soldier target molecules....
Chirality effect in disordered graphene ribbon junctions
International Nuclear Information System (INIS)
Long Wen
2012-01-01
We investigate the influence of edge chirality on the electronic transport in clean or disordered graphene ribbon junctions. By using the tight-binding model and the Landauer-Büttiker formalism, the junction conductance is obtained. In the clean sample, the zero-magnetic-field junction conductance is strongly chirality-dependent in both unipolar and bipolar ribbons, whereas the high-magnetic-field conductance is either chirality-independent in the unipolar or chirality-dependent in the bipolar ribbon. Furthermore, we study the disordered sample in the presence of magnetic field and find that the junction conductance is always chirality-insensitive for both unipolar and bipolar ribbons with adequate disorders. In addition, the disorder-induced conductance plateaus can exist in all chiral bipolar ribbons provided the disorder strength is moderate. These results suggest that we can neglect the effect of edge chirality in fabricating electronic devices based on the magnetotransport in a disordered graphene ribbon. (paper)
No chiral truncation of quantum log gravity?
Andrade, Tomás; Marolf, Donald
2010-03-01
At the classical level, chiral gravity may be constructed as a consistent truncation of a larger theory called log gravity by requiring that left-moving charges vanish. In turn, log gravity is the limit of topologically massive gravity (TMG) at a special value of the coupling (the chiral point). We study the situation at the level of linearized quantum fields, focussing on a unitary quantization. While the TMG Hilbert space is continuous at the chiral point, the left-moving Virasoro generators become ill-defined and cannot be used to define a chiral truncation. In a sense, the left-moving asymptotic symmetries are spontaneously broken at the chiral point. In contrast, in a non-unitary quantization of TMG, both the Hilbert space and charges are continuous at the chiral point and define a unitary theory of chiral gravity at the linearized level.
Feringa, Bernard
2001-01-01
One of the great mysteries in science is the homochirality (single handedness) of the essential molecules of life. Natural sugars are almost exclusively right-handed; natural amino acids are almost exclusively left-handed. Current life forms could not exist without the uniform chirality of these
Instantons and chiral symmetry breaking
International Nuclear Information System (INIS)
Carneiro, C.E.I.; McDougall, N.A.
1984-01-01
A detailed investigation of chiral symmetry breaking due to instanton dynamics is carried out, within the framework of the dilute gas approximation, for quarks in both the fundamental and adjoint representations of SU(2). The momentum dependence of the dynamical mass is found to be very similar in each representation. (orig.)
Instantons and chiral symmetry breaking
Energy Technology Data Exchange (ETDEWEB)
Carneiro, C.E.I.; McDougall, N.A. (Oxford Univ. (UK). Dept. of Theoretical Physics)
1984-10-22
A detailed investigation of chiral symmetry breaking due to instanton dynamics is carried out, within the framework of the dilute gas approximation, for quarks in both the fundamental and adjoint representations of SU(2). The momentum dependence of the dynamical mass is found to be very similar in each representation.
Status of chiral perturbation theory
International Nuclear Information System (INIS)
Ecker, G.
1996-10-01
A survey is made of semileptonic and nonleptonic kaon decays in the framework of chiral perturbation theory. The emphasis is on what has been done rather than how it was done. The theoretical predictions are compared with available experimental results. (author)
Principles of chiral perturbation theory
International Nuclear Information System (INIS)
Leutwyler, H.
1995-01-01
An elementary discussion of the main concepts used in chiral perturbation theory is given in textbooks and a more detailed picture of the applications may be obtained from the reviews. Concerning the foundations of the method, the literature is comparatively scarce. So, I will concentrate on the basic concepts and explain why the method works. (author)
Chiral symmetry in perturbative QCD
International Nuclear Information System (INIS)
Trueman, T.L.
1979-04-01
The chiral symmetry of quantum chromodynamics with massless quarks is unbroken in perturbation theory. Dimensional regularization is used. The ratio of the vector and axial vector renormalization constante is shown to be independent of the renormalization mass. The general results are explicitly verified to fourth order in g, the QCD coupling constant
Descendants of the Chiral Anomaly
Jackiw, R.
2000-01-01
Chern-Simons terms are well-known descendants of chiral anomalies, when the latter are presented as total derivatives. Here I explain that also Chern-Simons terms, when defined on a 3-manifold, may be expressed as total derivatives.
Differential geometry based solvation model II: Lagrangian formulation.
Chen, Zhan; Baker, Nathan A; Wei, G W
2011-12-01
Solvation is an elementary process in nature and is of paramount importance to more sophisticated chemical, biological and biomolecular processes. The understanding of solvation is an essential prerequisite for the quantitative description and analysis of biomolecular systems. This work presents a Lagrangian formulation of our differential geometry based solvation models. The Lagrangian representation of biomolecular surfaces has a few utilities/advantages. First, it provides an essential basis for biomolecular visualization, surface electrostatic potential map and visual perception of biomolecules. Additionally, it is consistent with the conventional setting of implicit solvent theories and thus, many existing theoretical algorithms and computational software packages can be directly employed. Finally, the Lagrangian representation does not need to resort to artificially enlarged van der Waals radii as often required by the Eulerian representation in solvation analysis. The main goal of the present work is to analyze the connection, similarity and difference between the Eulerian and Lagrangian formalisms of the solvation model. Such analysis is important to the understanding of the differential geometry based solvation model. The present model extends the scaled particle theory of nonpolar solvation model with a solvent-solute interaction potential. The nonpolar solvation model is completed with a Poisson-Boltzmann (PB) theory based polar solvation model. The differential geometry theory of surfaces is employed to provide a natural description of solvent-solute interfaces. The optimization of the total free energy functional, which encompasses the polar and nonpolar contributions, leads to coupled potential driven geometric flow and PB equations. Due to the development of singularities and nonsmooth manifolds in the Lagrangian representation, the resulting potential-driven geometric flow equation is embedded into the Eulerian representation for the purpose of
Nuclear chiral dynamics and thermodynamics
Holt, Jeremy W.; Kaiser, Norbert; Weise, Wolfram
2013-11-01
This presentation reviews an approach to nuclear many-body systems based on the spontaneously broken chiral symmetry of low-energy QCD. In the low-energy limit, for energies and momenta small compared to a characteristic symmetry breaking scale of order 1 GeV, QCD is realized as an effective field theory of Goldstone bosons (pions) coupled to heavy fermionic sources (nucleons). Nuclear forces at long and intermediate distance scales result from a systematic hierarchy of one- and two-pion exchange processes in combination with Pauli blocking effects in the nuclear medium. Short distance dynamics, not resolved at the wavelengths corresponding to typical nuclear Fermi momenta, are introduced as contact interactions between nucleons. Apart from a set of low-energy constants associated with these contact terms, the parameters of this theory are entirely determined by pion properties and low-energy pion-nucleon scattering observables. This framework (in-medium chiral perturbation theory) can provide a realistic description of both isospin-symmetric nuclear matter and neutron matter, with emphasis on the isospin-dependence determined by the underlying chiral NN interaction. The importance of three-body forces is emphasized, and the role of explicit Δ(1232)-isobar degrees of freedom is investigated in detail. Nuclear chiral thermodynamics is developed and a calculation of the nuclear phase diagram is performed. This includes a successful description of the first-order phase transition from a nuclear Fermi liquid to an interacting Fermi gas and the coexistence of these phases below a critical temperature Tc. Density functional methods for finite nuclei based on this approach are also discussed. Effective interactions, their density dependence and connections to Landau Fermi liquid theory are outlined. Finally, the density and temperature dependences of the chiral (quark) condensate are investigated.
Tschierske, Carsten; Ungar, Goran
2016-01-04
Spontaneous mirror symmetry breaking is an efficient way to obtain homogeneously chiral agents, pharmaceutical ingredients and materials. It is also in the focus of the discussion around the emergence of uniform chirality in biological systems. Tremendous progress has been made by symmetry breaking during crystallisation from supercooled melts or supersaturates solutions and by self-assembly on solid surfaces and in other highly ordered structures. However, recent observations of spontaneous mirror symmetry breaking in liquids and liquid crystals indicate that it is not limited to the well-ordered solid state. Herein, progress in the understanding of a new dynamic mode of symmetry breaking, based on chirality synchronisation of transiently chiral molecules in isotropic liquids and in bicontinuous cubic, columnar, smectic and nematic liquid crystalline phases is discussed. This process leads to spontaneous deracemisation in the liquid state under thermodynamic control, giving rise to long-term stable symmetry-broken fluids, even at high temperatures. These fluids form conglomerates that are capable of extraordinary strong chirality amplification, eventually leading to homochirality and providing a new view on the discussion of emergence of uniform chirality in prebiotic systems. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Thermodynamics of solvation and solvophobic effect in formamide
International Nuclear Information System (INIS)
Sedov, I.A.; Stolov, M.A.; Solomonov, B.N.
2013-01-01
Highlights: • Enthalpies of solution of apolar organic compounds in formamide were measured. • Gibbs free energies of solution were experimentally determined. • Influence of the solvophobic effect on solvation thermodynamics was studied. • Thermodynamic features of solutions in formamide resemble those of aqueous solutions. -- Abstract: Using semi-adiabatic calorimetry, we measured the enthalpies of solution for various low-polar compounds including alkanes, aromatic hydrocarbons and their halogenated derivatives in formamide at temperature of 298 K. For the same compounds, the values of limiting activity coefficients in formamide were determined using GC headspace analysis at 298 K, and Gibbs free energies of solution and solvation were calculated. Based on these data and the available literature values of the Gibbs free energy of solvation in formamide for a number of other low-polar solutes, a study of the solvophobic effect in this solvent is performed, and its resemblance to the hydrophobic effect in aqueous solutions is demonstrated. It is shown that the contribution of the solvophobic effect into the solvation Gibbs free energy in formamide is much higher than that in aliphatic alcohols, but lower than that in water. Like in water, the magnitude of this contribution for different solutes linearly increases with the solute molecular volume. Solvophobic effect also significantly affects the enthalpies of dissolution in formamide, causing them to be more negative in the case of alkanes and more positive in the case of arenes
Isotope effect in enthalpy of solvation of the lithium ion
International Nuclear Information System (INIS)
Krestov, G.A.; Egorov, G.I.; Korolev, V.P.
1989-01-01
At 298.15 K, the authors determined the standard enthalpies of solution for 6 LiCl and 7 LiCl in water, heavy water, dimethylsulfoxide (DMSO) and aqueous solutions of DMSO. The authors have established that solvation of 6 Li + is differentiated in water and DMSO to a greater degree than for 7 Li +
The solvation of carbohydrates in dimethylsulfoxide and water
International Nuclear Information System (INIS)
Berger, S.; Diaz, M.D.; Horwat, Ch.
1999-01-01
The solvation of sucrose and other carbohydrates in DMSO and water is probed by intermolecular NOE measurements. The NOE effects are interpreted in terms of specific binding of the solvent to certain sites of the molecules. It is shown that DMSO attaches to specific sites of the sucrose molecule, whereas for water such a clear differentiation cannot be proven. (author)
Microscopic picture of the aqueous solvation of glutamic acid
Leenders, E.J.M.; Bolhuis, P.G.; Meijer, E.J.
2008-01-01
We present molecular dynamics simulations of glutamic acid and glutamate solvated in water, using both density functional theory (DFT) and the Gromos96 force field. We focus on the microscopic aspects of the solvation−particularly on the hydrogen bond structures and dynamics−and investigate the
On the coupling between molecular diffusion and solvation shell exchange
DEFF Research Database (Denmark)
Møller, Klaus Braagaard; Rey, Rossend; Masia, Marco
2005-01-01
The connection between diffusion and solvent exchanges between first and second solvation shells is studied by means of molecular dynamics simulations and analytic calculations, with detailed illustrations for water exchange for the Li+ and Na+ ions, and for liquid argon. First, two methods...
Comparison between implicit and hybrid solvation methods for the ...
Indian Academy of Sciences (India)
Administrator
Both implicit solvation method (dielectric polarizable continuum model, DPCM) and hybrid ... the free energy change (ΔGsol) as per the PCM ... Here the gas phase change is written as ΔGg = ΔEelec + ..... bution to the field of electrochemistry.
Polarizability and Aqueous Solvation of the Sulfate Dianion
Czech Academy of Sciences Publication Activity Database
Jungwirth, Pavel; Curtis, J. E.; Tobias, D. J.
2003-01-01
Roč. 367, - (2003), s. 704-710 ISSN 0009-2614 R&D Projects: GA MŠk LN00A032 Institutional research plan: CEZ:AV0Z4040901 Keywords : polarizability * aqueous solvation * dianion Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.438, year: 2003
Timoshenko beam model for chiral materials
Ma, T. Y.; Wang, Y. N.; Yuan, L.; Wang, J. S.; Qin, Q. H.
2018-06-01
Natural and artificial chiral materials such as deoxyribonucleic acid (DNA), chromatin fibers, flagellar filaments, chiral nanotubes, and chiral lattice materials widely exist. Due to the chirality of intricately helical or twisted microstructures, such materials hold great promise for use in diverse applications in smart sensors and actuators, force probes in biomedical engineering, structural elements for absorption of microwaves and elastic waves, etc. In this paper, a Timoshenko beam model for chiral materials is developed based on noncentrosymmetric micropolar elasticity theory. The governing equations and boundary conditions for a chiral beam problem are derived using the variational method and Hamilton's principle. The static bending and free vibration problem of a chiral beam are investigated using the proposed model. It is found that chirality can significantly affect the mechanical behavior of beams, making materials more flexible compared with nonchiral counterparts, inducing coupled twisting deformation, relatively larger deflection, and lower natural frequency. This study is helpful not only for understanding the mechanical behavior of chiral materials such as DNA and chromatin fibers and characterizing their mechanical properties, but also for the design of hierarchically structured chiral materials.
Photoexcitation circular dichroism in chiral molecules
Beaulieu, S.; Comby, A.; Descamps, D.; Fabre, B.; Garcia, G. A.; Géneaux, R.; Harvey, A. G.; Légaré, F.; Mašín, Z.; Nahon, L.; Ordonez, A. F.; Petit, S.; Pons, B.; Mairesse, Y.; Smirnova, O.; Blanchet, V.
2018-05-01
Chiral effects appear in a wide variety of natural phenomena and are of fundamental importance in science, from particle physics to metamaterials. The standard technique of chiral discrimination—photoabsorption circular dichroism—relies on the magnetic properties of a chiral medium and yields an extremely weak chiral response. Here, we propose and demonstrate an orders of magnitude more sensitive type of circular dichroism in neutral molecules: photoexcitation circular dichroism. This technique does not rely on weak magnetic effects, but takes advantage of the coherent helical motion of bound electrons excited by ultrashort circularly polarized light. It results in an ultrafast chiral response and the efficient excitation of a macroscopic chiral density in an initially isotropic ensemble of randomly oriented chiral molecules. We probe this excitation using linearly polarized laser pulses, without the aid of further chiral interactions. Our time-resolved study of vibronic chiral dynamics opens a way to the efficient initiation, control and monitoring of chiral chemical change in neutral molecules at the level of electrons.
Ionic Liquids: Radiation Chemistry, Solvation Dynamics and Reactivity Patterns
International Nuclear Information System (INIS)
Wishart, J.F.
2011-01-01
Ionic liquids (ILs) are a rapidly expanding family of condensed-phase media with important applications in energy production, nuclear fuel and waste processing, improving the efficiency and safety of industrial chemical processes, and pollution prevention. ILs generally have low volatilities and are combustion-resistant, highly conductive, recyclable and capable of dissolving a wide variety of materials. They are finding new uses in chemical synthesis, catalysis, separations chemistry, electrochemistry and other areas. Ionic liquids have dramatically different properties compared to conventional molecular solvents, and they provide a new and unusual environment to test our theoretical understanding of primary radiation chemistry, charge transfer and other reactions. We are interested in how IL properties influence physical and dynamical processes that determine the stability and lifetimes of reactive intermediates and thereby affect the courses of reactions and product distributions. We study these issues by characterization of primary radiolysis products and measurements of their yields and reactivity, quantification of electron solvation dynamics and scavenging of electrons in different states of solvation. From this knowledge we wish to learn how to predict radiolytic mechanisms and control them or mitigate their effects on the properties of materials used in nuclear fuel processing, for example, and to apply IL radiation chemistry to answer questions about general chemical reactivity in ionic liquids that will aid in the development of applications listed above. Very early in our radiolysis studies it became evident that the slow solvation dynamics of the excess electron in ILs (which vary over a wide viscosity range) increase the importance of pre-solvated electron reactivity and consequently alter product distributions and subsequent chemistry. This difference from conventional solvents has profound effects on predicting and controlling radiolytic yields
Solvation numbers and hydration constant for thorium(IV) in ethanol-water medium
International Nuclear Information System (INIS)
Sedaira, H.; Idriss, K.A.; Hashem, E.Y.
1996-01-01
The solvation number and hydration constant of Th 4+ in ethanol-water medium were determined at 25 degrees C using UV-spectral and electrochemical measurements. A solvate formation equilibrium is demonstrated and characterized. Three molecules of ethanol (S) can bond to the metal cation with strengths comparable to that for H 2 O to form ThS 3 (H 2 O) 3 4+ . Formation of thorium monochelate with lawsone (2-hydroxy-1.4-naphthoquinone) eliminates bonding with alcohol molecules. The dissociation constant of the chelating agent s K a and the formation contant of the monochelated metal ion s K f * that are essentially independent of the solution composition are evaluated. Hydration titrations involving thorium-lawsone monochlate are performed and the data obtained from the changes of pH with solvent composition are analyzed. The solution independent constant, s K f * for thorium-lawsone complex formation in mixed aqueous ethanol is given by log x K f * =vpK a + log s K h - log [LH] - vpH + 3 log v where vpK a is the dissociation constant of the chelating agent LH in the solvent system of v volume fraction of water and s K h is the solution-independent hydration constant of thorium (IV) in the solvent system. Log-values for the constants s K h , s K f * and s K z * are found to be 7.8 ±0.02, 11.38±0.04 and -0.753, respectively
Inexpensive chirality on the lattice
International Nuclear Information System (INIS)
Kamleh, W.; Williams, A.G.; Adams, D.
2000-01-01
Full text: Implementing lattice fermions that resemble as closely as possible continuum fermions is one of the main goals of the theoretical physics community. Aside from a lack of infinitely powerful computers, one of the main impediments to this is the Nielsen-Ninomiya No-Go theorem for chirality on the lattice. One of the consequences of this theorem is that exact chiral symmetry and a lack of fermion doublers cannot be simultaneously satisfied for fermions on the lattice. In the commonly used Wilson fermion formulation, chiral symmetry is explicitly sacrificed on the lattice to avoid fermion doubling. Recently, an alternative has come forward, namely, the Ginsparg-Wilson relation and one of its solutions, the Overlap fermion. The Ginsparg-Wilson relation is a statement of lattice-deformed chirality. The Overlap-Dirac operator is a member of the family of solutions of the Ginsparg-Wilson relation. In recent times, Overlap fermions have been of great interest to the community due to their excellent chiral properties. However, they are significantly more expensive to implement than Wilson fermions. This expense is primarily due to the fact that the Overlap implementation requires an evaluation of the sign function for the Wilson-Dirac operator. The sign function is approximated by a high order rational polynomial function, but this approximation is poor close to the origin. The less near-zero modes that the Wilson- Dirac operator possesses, the cheaper the Overlap operator will be to implement. A means of improving the eigenvalue properties of the Wilson-Dirac operator by the addition of a so-called 'Clover' term is put forward. Numerical results are given that demonstrate this improvement. The Nielsen-Ninomiya no-go theorem and chirality on the lattice are reviewed. The general form of solutions of the Ginsparg-Wilson relation are given, and the Overlap solution is discussed. Properties of the Overlap-Dirac operator are given, including locality and analytic
Chiral heat wave and mixing of magnetic, vortical and heat waves in chiral media
International Nuclear Information System (INIS)
Chernodub, M.N.
2016-01-01
We show that a hot rotating fluid of relativistic chiral fermions possesses a new gapless collective mode associated with coherent propagation of energy density and chiral density waves along the axis of rotation. This mode, which we call the Chiral Heat Wave, emerges due to a mixed gauge-gravitational anomaly. At finite density the Chiral Heat Wave couples to the Chiral Vortical Wave while in the presence of an external magnetic field it mixes with the Chiral Magnetic Wave. The coupling of the Chiral Magnetic and Chiral Vortical Waves is also demonstrated. We find that the coupled waves — which are coherent fluctuations of the vector, axial and energy currents — have generally different velocities compared to the velocities of the individual waves.
Static and dynamical anomalies caused by chiral soliton lattice in molecular-based chiral magnets
International Nuclear Information System (INIS)
Kishine, Jun-ichiro; Inoue, Katsuya; Kikuchi, Koichi
2007-01-01
Interplay of crystallographic chirality and magnetic chirality has been of great interest in both chemist's and physicist's viewpoints. Crystals belonging to chiral space groups are eligible to stabilize macroscopic chiral magnetic order. This class of magnetic order is described by the chiral XY model, where the transverse magnetic field perpendicular to the chiral axis causes the chiral soliton lattice (CSL) formation. As a clear evidence of the chiral magnetic order, the temperature dependence of the transverse magnetization exhibits sharp cusp just below the mean field ferrimagnetic transition temperature, indicating the formation of the CSL. In addition to the static anomaly, we expect the CSL formation also causes dynamical anomalies such as induction of the spin supercurrent
Chiral supramolecular organization from a sheet-like achiral gel: a study of chiral photoinduction.
Royes, Jorge; Polo, Víctor; Uriel, Santiago; Oriol, Luis; Piñol, Milagros; Tejedor, Rosa M
2017-05-31
Chiral photoinduction in a photoresponsive gel based on an achiral 2D architecture with high geometric anisotropy and low roughness has been investigated. Circularly polarized light (CPL) was used as a chiral source and an azobenzene chromophore was employed as a chiral trigger. The chiral photoinduction was studied by evaluating the preferential excitation of enantiomeric conformers of the azobenzene units. Crystallographic data and density functional theory (DFT) calculations show how chirality is transferred to the achiral azomaterials as a result of the combination of chiral photochemistry and supramolecular interactions. This procedure could be applied to predict and estimate chirality transfer from a chiral physical source to a supramolecular organization using different light-responsive units.
QCD and the chiral critical point
International Nuclear Information System (INIS)
Gavin, S.; Gocksch, A.; Pisarski, R.D.
1994-01-01
As an extension of QCD, consider a theory with ''2+1'' flavors, where the current quark masses are held in a fixed ratio as the overall scale of the quark masses is varied. At nonzero temperature and baryon density it is expected that in the chiral limit the chiral phase transition is of first order. Increasing the quark mass from zero, the chiral transition becomes more weakly first order, and can end in a chiral critical point. We show that the only massless field at the chiral critical point is a σ meson, with the universality class that of the Ising model. Present day lattice simulations indicate that QCD is (relatively) near to the chiral critical point
Asymmetric synthesis using chiral-encoded metal
Yutthalekha, Thittaya; Wattanakit, Chularat; Lapeyre, Veronique; Nokbin, Somkiat; Warakulwit, Chompunuch; Limtrakul, Jumras; Kuhn, Alexander
2016-08-01
The synthesis of chiral compounds is of crucial importance in many areas of society and science, including medicine, biology, chemistry, biotechnology and agriculture. Thus, there is a fundamental interest in developing new approaches for the selective production of enantiomers. Here we report the use of mesoporous metal structures with encoded geometric chiral information for inducing asymmetry in the electrochemical synthesis of mandelic acid as a model molecule. The chiral-encoded mesoporous metal, obtained by the electrochemical reduction of platinum salts in the presence of a liquid crystal phase and the chiral template molecule, perfectly retains the chiral information after removal of the template. Starting from a prochiral compound we demonstrate enantiomeric excess of the (R)-enantiomer when using (R)-imprinted electrodes and vice versa for the (S)-imprinted ones. Moreover, changing the amount of chiral cavities in the material allows tuning the enantioselectivity.
Nucleon parton distributions in chiral perturbation theory
International Nuclear Information System (INIS)
Moiseeva, Alena
2013-01-01
Properties of the chiral expansion of nucleon light-cone operators have been studied. In the framework of the chiral perturbation theory we have demonstrated that convergency of the chiral expansion of nucleon parton distributions strongly depends on the value of the variable x. Three regions in x with essentially different analytical properties of the resulting chiral expansion for parton distributions were found. For each of the regions we have elaborated special power counting rules corresponding to the partial resummation of the chiral series. The nonlocal effective operators for the vector and the axial nucleon parton distributions have been constructed at the zeroth and the first chiral order. Using the derived nonlocal operators and the derived power counting rules we have obtained the second order expressions for the nucleon GPDs H(x,ξ,Δ 2 ), H(x,ξ,Δ 2 ),E(x,ξ,Δ 2 ) valid in the region x>or similar a 2 χ .
Bootstrapping N=2 chiral correlators
Lemos, Madalena; Liendo, Pedro
2016-01-01
We apply the numerical bootstrap program to chiral operators in four-dimensional N=2 SCFTs. In the first part of this work we study four-point functions in which all fields have the same conformal dimension. We give special emphasis to bootstrapping a specific theory: the simplest Argyres-Douglas fixed point with no flavor symmetry. In the second part we generalize our setup and consider correlators of fields with unequal dimension. This is an example of a mixed correlator and allows us to probe new regions in the parameter space of N=2 SCFTs. In particular, our results put constraints on relations in the Coulomb branch chiral ring and on the curvature of the Zamolodchikov metric.
Bootstrapping N=2 chiral correlators
Energy Technology Data Exchange (ETDEWEB)
Lemos, Madalena [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany); Liendo, Pedro [Humboldt-Univ. Berlin (Germany). IMIP
2015-12-15
We apply the numerical bootstrap program to chiral operators in four-dimensional N=2 SCFTs. In the first part of this work we study four-point functions in which all fields have the same conformal dimension. We give special emphasis to bootstrapping a specific theory: the simplest Argyres-Douglas fixed point with no flavor symmetry. In the second part we generalize our setup and consider correlators of fields with unequal dimension. This is an example of a mixed correlator and allows us to probe new regions in the parameter space of N=2 SCFTs. In particular, our results put constraints on relations in the Coulomb branch chiral ring and on the curvature of the Zamolodchikov metric.
Bootstrapping N=2 chiral correlators
Energy Technology Data Exchange (ETDEWEB)
Lemos, Madalena [DESY Hamburg, Theory Group,Notkestrasse 85, D-22607 Hamburg (Germany); Liendo, Pedro [IMIP, Humboldt-Universität zu Berlin, IRIS Adlershof,Zum Großen Windkanal 6, 12489 Berlin (Germany)
2016-01-07
We apply the numerical bootstrap program to chiral operators in four-dimensional N=2 SCFTs. In the first part of this work we study four-point functions in which all fields have the same conformal dimension. We give special emphasis to bootstrapping a specific theory: the simplest Argyres-Douglas fixed point with no flavor symmetry. In the second part we generalize our setup and consider correlators of fields with unequal dimension. This is an example of a mixed correlator and allows us to probe new regions in the parameter space of N=2 SCFTs. In particular, our results put constraints on relations in the Coulomb branch chiral ring and on the curvature of the Zamolodchikov metric.
Chiral Tunnelling in Twisted Graphene Bilayer
He, Wen-Yu; Chu, Zhao-Dong; He, Lin
2013-01-01
The perfect transmission in graphene monolayer and the perfect reflection in Bernal graphene bilayer for electrons incident in the normal direction of a potential barrier are viewed as two incarnations of the Klein paradox. Here we show a new and unique incarnation of the Klein paradox. Owing to the different chiralities of the quasiparticles involved, the chiral fermions in twisted graphene bilayer shows adjustable probability of chiral tunnelling for normal incidence: they can be changed fr...
Enantioselective Biotransformation of Chiral Persistent Organic Pollutants.
Zhang, Ying; Ye, Jing; Liu, Min
2017-01-01
Enantiomers of chiral compounds commonly undergo enantioselective transformation in most biologically mediated processes. As chiral persistent organic pollutants (POPs) are extensively distributed in the environment, differences between enantiomers in biotransformation should be carefully considered to obtain exact enrichment and specific health risks. This review provides an overview of in vivo biotransformation of chiral POPs currently indicated in the Stockholm Convention and their chiral metabolites. Peer-reviewed journal articles focused on the research question were thoroughly searched. A set of inclusion and exclusion criteria were developed to identify relevant studies. We mainly compared the results from different animal models under controlled laboratory conditions to show the difference between enantiomers in terms of distinct transformation potential. Interactions with enzymes involved in enantioselective biotransformation, especially cytochrome P450 (CYP), were discussed. Further research areas regarding this issue were proposed. Limited evidence for a few POPs has been found in 30 studies. Enantioselective biotransformation of α-hexachlorocyclohexane (α-HCH), chlordane, dichlorodiphenyltrichloroethane (DDT), heptachlor, hexabromocyclododecane (HBCD), polychlorinated biphenyls (PCBs), and toxaphene, has been investigated using laboratory mammal, fish, bird, and worm models. Tissue and excreta distributions, as well as bioaccumulation and elimination kinetics after administration of racemate and pure enantiomers, have been analyzed in these studies. Changes in enantiomeric fractions have been considered as an indicator of enantioselective biotransformation of chiral POPs in most studies. Results of different laboratory animal models revealed that chiral POP biotransformation is seriously affected by chirality. Pronounced results of species-, tissue-, gender-, and individual-dependent differences are observed in in vivo biotransformation of chiral POPs
Supersymmetry and the chiral Schwinger model
International Nuclear Information System (INIS)
Amorim, R.; Das, A.
1998-01-01
We have constructed the N= (1) /(2) supersymmetric general Abelian model with asymmetric chiral couplings. This leads to a N= (1) /(2) supersymmetrization of the Schwinger model. We show that the supersymmetric general model is plagued with problems of infrared divergence. Only the supersymmetric chiral Schwinger model is free from such problems and is dynamically equivalent to the chiral Schwinger model because of the peculiar structure of the N= (1) /(2) multiplets. copyright 1998 The American Physical Society
Probing chirality with a femtosecond reaction microscope
Directory of Open Access Journals (Sweden)
Janssen M. H. M.
2013-03-01
Full Text Available Detection of molecular chirality with high sensitivity and selectivity is important for many analytical and practical applications. Photoionization has emerged as a very sensitive probe of chirality in molecules. We show here that a table top setup with a femtosecond laser and a single imaging detector for both photoelectrons and photoions enables detection of chirality up to 3 orders of magnitude better than the existing conventional absorption based techniques.
A spectral route to determining chirality
DEFF Research Database (Denmark)
Pedersen, Jesper Goor; Mortensen, Asger
2009-01-01
We show how one-dimensional structured media can be used to measure chirality, via the spectral shift of the photonic band gap edges. Analytically, we show that a chiral contrast can, in some cases, be mapped unto an index contrast, thereby greatly simplifying the analysis of such structures. Using...... this mapping, we derive a first-order shift of the band gap edges with chirality. Potentially, this effect could be used for measuring enantiomeric excess....
Higher derivative regularization and chiral anomaly
International Nuclear Information System (INIS)
Nagahama, Yoshinori.
1985-02-01
A higher derivative regularization which automatically leads to the consistent chiral anomaly is analyzed in detail. It explicitly breaks all the local gauge symmetry but preserves global chiral symmetry and leads to the chirally symmetric consistent anomaly. This regularization thus clarifies the physics content contained in the consistent anomaly. We also briefly comment on the application of this higher derivative regularization to massless QED. (author)
Chiral anomaly, bosonization and fractional charge
International Nuclear Information System (INIS)
Mignaco, J.A.; Rego Monteiro, M.A. do.
1984-01-01
A method to evaluate the Jacobian of chiral rotations, regulating determinants through the proper time method and using Seeley's asymptotic expansion is presented. With this method the chiral anomaly ofr ν=4,6 dimensions is computed easily, bosonization of some massless two-dimensional models is discussed and the problem of charge fractionization is handled. Besides, the general validity of Fujikawa's approach to regulate the Jacobian of chiral rotations with non-hermitean operators is commented. (Author) [pt
The chirality operators for Heisenberg spin systems
International Nuclear Information System (INIS)
Subrahmanyam, V.
1994-01-01
The ground state of closed Heisenberg spin chains with an odd number of sites has a chiral degeneracy, in addition to a two-fold Kramers degeneracy. A non-zero chirality implies that the spins are not coplanar, and is a measure of handedness. The chirality operator, which can be treated as a spin-1/2 operator, is explicitly constructed in terms of the spin operators, and is given as commutator of permutation operators. (author). 3 refs
Chiral anomaly, bosonization, and fractional charge
International Nuclear Information System (INIS)
Mignaco, J.A.; Monteiro, M.A.R.
1985-01-01
We present a method to evaluate the Jacobian of chiral rotations, regulating determinants through the proper-time method and using Seeley's asymptotic expansion. With this method we compute easily the chiral anomaly for ν = 4,6 dimensions, discuss bosonization of some massless two-dimensional models, and handle the problem of charge fractionization. In addition, we comment on the general validity of Fujikawa's approach to regulate the Jacobian of chiral rotations with non-Hermitian operators
Chen, Xingwu; Wang, Ling; Chen, Yinjie; Li, Chenyue; Hou, Guoyan; Liu, Xin; Zhang, Xiaoguang; He, Wanli; Yang, Huai
2014-01-21
A chiral nematic liquid crystal-photopolymerizable monomer-chiral azobenzene compound composite was prepared and then polymerized under UV irradiation. The reflection wavelength of the composite can be extended to cover the 1000-2400 nm range and also be adjusted to the visible light region by controlling the concentration of chiral compounds.
Staggered chiral random matrix theory
International Nuclear Information System (INIS)
Osborn, James C.
2011-01-01
We present a random matrix theory for the staggered lattice QCD Dirac operator. The staggered random matrix theory is equivalent to the zero-momentum limit of the staggered chiral Lagrangian and includes all taste breaking terms at their leading order. This is an extension of previous work which only included some of the taste breaking terms. We will also present some results for the taste breaking contributions to the partition function and the Dirac eigenvalues.
Homogenization of resonant chiral metamaterials
Andryieuski, Andrei; Menzel, Christoph; Rockstuhl, Carsten; Malureanu, Radu; Lederer, Falk; Lavrinenko, Andrei
2010-01-01
Homogenization of metamaterials is a crucial issue as it allows to describe their optical response in terms of effective wave parameters as e.g. propagation constants. In this paper we consider the possible homogenization of chiral metamaterials. We show that for meta-atoms of a certain size a critical density exists above which increasing coupling between neighboring meta-atoms prevails a reasonable homogenization. On the contrary, a dilution in excess will induce features reminiscent to pho...
Chiral Lagrangians and the SSC
International Nuclear Information System (INIS)
Dawson, S.
1991-09-01
In the event that the SSC does not observe any resonances such as a Higgs boson or a techni-rho meson, we would like to know if the SSC can still discover something about the nature of the electroweak symmetry breaking. We will use chiral Lagrangian techniques to address this question and analyze their utility for studying events containing W and Z gauge bosons at the SSC. 20 refs., 4 figs
Is there chirality in atomic nuclei?
International Nuclear Information System (INIS)
Meng Jie
2009-01-01
Static chiral symmetries are common in nature, for example, the macroscopic spirals of snail shells, the microscopic handedness of certain molecules, and human hands. The concept of chirality in atomic nuclei was first proposed in 1997, and since then many efforts have been made to understand chiral symmetry and its spontaneous breaking in atomic nuclei. Recent theoretical and experimental progress in the verification of chirality in atomic nuclei will be reviewed, together with a discussion of the problems that await to be solved in the future. (authors)
Laser Writing of Multiscale Chiral Polymer Metamaterials
Directory of Open Access Journals (Sweden)
E. P. Furlani
2012-01-01
Full Text Available A new approach to metamaterials is presented that involves laser-based patterning of novel chiral polymer media, wherein chirality is realized at two distinct length scales, intrinsically at the molecular level and geometrically at a length scale on the order of the wavelength of the incident field. In this approach, femtosecond-pulsed laser-induced two-photon lithography (TPL is used to pattern a photoresist-chiral polymer mixture into planar chiral shapes. Enhanced bulk chirality can be realized by tuning the wavelength-dependent chiral response at both the molecular and geometric level to ensure an overlap of their respective spectra. The approach is demonstrated via the fabrication of a metamaterial consisting of a two-dimensional array of chiral polymer-based L-structures. The fabrication process is described and modeling is performed to demonstrate the distinction between molecular and planar geometric-based chirality and the effects of the enhanced multiscale chirality on the optical response of such media. This new approach to metamaterials holds promise for the development of tunable, polymer-based optical metamaterials with low loss.
Self-inductance of chiral conducting nanotubes
International Nuclear Information System (INIS)
Miyamoto, Yoshiyuki; Rubio, Angel; Louie, Steven G.; Cohen, Marvin L.
1998-01-01
Chiral conductivity in nanotubes has recently been predicted theoretically. The realization and application of chiral conducting nanotubes can be of great interest from both fundamental and technological viewpoints. These chiral currents, if they are realized, can be detected by measuring the self-inductance. We have treated Maxwell's equations for chiral conducting nanotubes (nanocoils) and find that the self-inductance and the resistivity of nanocoils should depend on the frequency of the alternating current even when the capacitance of the nanocoils is not taken into account. This is in contrast to elementary treatment of ordinary coils. This fact is useful to distinguish nanocoils by electrical measurements
van Elburg, P.A.; Honig, G.W.N.; Reinhoudt, David
1987-01-01
Chiral four-membered cyclic nitrones were synthesized by the asymmetric (4+2)-cycloaddition of nitroalkenes 1 and chiral ynamines 2. The subsequent stereoselective addition of nucleophiles to these nitrones enabled the synthesis of chiral N-hydroxyazetidines.
Kahle, Kimberly A; Foley, Joe P
2007-06-01
The first simultaneous use of a chiral surfactant and a chiral oil for microemulsion EKC (MEEKC) is reported. Six stereochemical combinations of dodecoxycarbonylvaline (DDCV: R, S, or racemic, 2.00% w/v), racemic 2-hexanol (1.65% v/v), and dibutyl tartrate (D, L, or racemic, 1.23% v/v) were examined as chiral pseudostationary phases (PSPs) for the separation of six pairs of pharmaceutical enantiomers: pseudoephedrine, ephedrine, N-methyl ephedrine, metoprolol, synephrine, and atenolol. Subtle differences were observed for three chromatographic figures of merit (alpha(enant), alpha(meth), k) among the chiral microemulsions; a moderate difference was observed for efficiency (N) and elution range. Dual-chirality microemulsions provided both the largest and smallest enantioselectivities, due to small positive and negative synergies between the chiral microemulsion components. For the ephedrine family of compounds, dual-chiral microemulsions with surfactant and oil in opposite stereochemical configurations provided higher enantioselectivities than the single-chiral component microemulsion (RXX), whereas dual-chiral microemulsions with surfactant and oil in the same stereochemical configurations provided lower enantioselectivities than RXX. Slight to moderate enantioselective synergies were confirmed using a thermodynamic model. Efficiencies observed with microemulsions comprised of racemic dibutyl tartrate or dibutyl-D-tartrate were significantly higher than those obtained with dibutyl-L-tartrate, with an average difference in plate count of about 25 000. Finally, one two-chiral-component microemulsion (RXS) provided significantly better resolution than the remaining one- and two-chiral-component microemulsions for the ephedrine-based compounds, but only slightly better or equivalent resolution for non-ephedrine compounds.
Chiral ferrocenes in asymmetric catalysis: synthesis and applications
National Research Council Canada - National Science Library
Dai, Li-Xin; Hou, Xue-Long
2010-01-01
.... It provides a thorough overview of the synthesis and characterization of different types of chiral ferrocene ligands, their application to various catalytic asymmetric reactions, and versatile chiral...
Ionic Liquids: Radiation Chemistry, Solvation Dynamics and Reactivity Patterns
International Nuclear Information System (INIS)
Wishart, J.F.
2008-01-01
Ionic liquids (ILs) are a rapidly expanding family of condensed-phase media with important applications in energy production, nuclear fuel and waste processing, improving the efficiency and safety of industrial chemical processes, and pollution prevention. ILs are generally nonvolatile, noncombustible, highly conductive, recyclable and capable of dissolving a wide variety of materials. They are finding new uses in chemical synthesis, catalysis, separations chemistry, electrochemistry and other areas. Ionic liquids have dramatically different properties compared to conventional molecular solvents, and they provide a new and unusual environment to test our theoretical understanding of charge transfer and other reactions. We are interested in how IL properties influence physical and dynamical processes that determine the stability and lifetimes of reactive intermediates and thereby affect the courses of chemical reactions and product distributions. Successful use of ionic liquids in radiation-filled environments, where their safety advantages could be significant, requires an understanding of ionic liquid radiation chemistry. For example, characterizing the primary steps of IL radiolysis will reveal radiolytic degradation pathways and suggest ways to prevent them or mitigate their effects on the properties of the material. An understanding of ionic liquid radiation chemistry will also facilitate pulse radiolysis studies of general chemical reactivity in ILs, which will aid in the development of applications listed above. Very early in our radiolysis studies it became evident that slow solvation dynamics of the excess electron in ILs (which vary over a wide viscosity range) increases the importance of pre-solvated electron reactivity and consequently alters product distributions. Parallel studies of IL solvation phenomena using coumarin-153 dynamic Stokes shifts and polarization anisotropy decay rates are done to compare with electron solvation studies and to evaluate
IONIC LIQUIDS: RADIATION CHEMISTRY, SOLVATION DYNAMICS AND REACTIVITY PATTERNS
International Nuclear Information System (INIS)
WISHART, J.F.
2007-01-01
energy production, nuclear fuel and waste processing, improving the efficiency and safety of industrial chemical processes, and pollution prevention. ILs are generally nonvolatile, noncombustible, highly conductive, recyclable and capable of dissolving a wide variety of materials. They are finding new uses in chemical synthesis, catalysis, separations chemistry, electrochemistry and other areas. Ionic liquids have dramatically different properties compared to conventional molecular solvents, and they provide a new and unusual environment to test our theoretical understanding of charge transfer and other reactions. We are interested in how IL properties influence physical and dynamical processes that determine the stability and lifetimes of reactive intermediates and thereby affect the courses of chemical reactions and product distributions. Successful use of ionic liquids in radiation-filled environments, where their safety advantages could be significant, requires an understanding of ionic liquid radiation chemistry. For example, characterizing the primary steps of IL radiolysis will reveal radiolytic degradation pathways and suggest ways to prevent them or mitigate their effects on the properties of the material. An understanding of ionic liquid radiation chemistry will also facilitate pulse radiolysis studies of general chemical reactivity in ILs, which will aid in the development of applications listed above. Very early in our radiolysis studies it became evident that slow solvation dynamics of the excess electron in ILs (which vary over a wide viscosity range) increases the importance of pre-solvated electron reactivity and consequently alters product distributions. Parallel studies of IL solvation phenomena using coumarin-153 dynamic Stokes shifts and polarization anisotropy decay rates are done to compare with electron solvation studies and to evaluate the influence of ILs on charge transport processes. Methods. Picosecond pulse radiolysis studies at BNL
A solvated electron lithium electrode for secondary batteries
Sammells, A. F.; Semkow, K. W.
1986-09-01
Attention is given to a novel method for the achievement of high electro-chemical reversibility in Li-based nonaqueous cells, using a liquid negative electrode that consists of Li dissolved in liquid ammonia as a solvated electron Li electrode. The containment of this liquid negative active material from direct contact to a liquid nonaqueous electrolyte in the positive electrode compartment was realized through the use of a Li-intercalated, electronically conducting ceramic membrane.
Tris[2-(deuteriomethylsulfanylphenyl]phosphine deuteriochloroform 0.125-solvate
Directory of Open Access Journals (Sweden)
Seik Weng Ng
2008-05-01
Full Text Available The title deuterated tripodal phosphine, C21H12D9PS3·0.125CDCl3, crystallizes as two independent molecules, one of which lies on a general position and the other about a threefold rotation axis, and as a deuteriochloroform solvate. The solvent molecule is disordered about a site of symmetry 3, so that the ratio of phosphine to solvent is 8:1. The P atom adopts a pyramidal coordination geometry.
Solvation dynamics of lithium salts in wet nitrobenzene
Czech Academy of Sciences Publication Activity Database
Moakes, G.; Gelbaum, L. T.; Leisen, J.; Janata, J.; Mareček, Vladimír
2006-01-01
Roč. 593, 1-2 (2006), s. 111-118 ISSN 0022-0728 R&D Projects: GA ČR GA203/03/0822 Grant - others:Georgia Research Alliance(US) GRA.CG06.D Institutional research plan: CEZ:AV0Z40400503 Keywords : solvation * NMR * FTIR * nitrobenzene/water * solvatomers Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.339, year: 2006
Benzonitrile: Electron affinity, excited states, and anion solvation
Dixon, Andrew R.; Khuseynov, Dmitry; Sanov, Andrei
2015-10-01
We report a negative-ion photoelectron imaging study of benzonitrile and several of its hydrated, oxygenated, and homo-molecularly solvated cluster anions. The photodetachment from the unsolvated benzonitrile anion to the X ˜ 1 A 1 state of the neutral peaks at 58 ± 5 meV. This value is assigned as the vertical detachment energy (VDE) of the valence anion and the upper bound of adiabatic electron affinity (EA) of benzonitrile. The EA of the lowest excited electronic state of benzonitrile, a ˜ 3 A 1 , is determined as 3.41 ± 0.01 eV, corresponding to a 3.35 eV lower bound for the singlet-triplet splitting. The next excited state, the open-shell singlet A ˜ 1 A 1 , is found about an electron-volt above the triplet, with a VDE of 4.45 ± 0.01 eV. These results are in good agreement with ab initio calculations for neutral benzonitrile and its valence anion but do not preclude the existence of a dipole-bound state of similar energy and geometry. The step-wise and cumulative solvation energies of benzonitrile anions by several types of species were determined, including homo-molecular solvation by benzonitrile, hydration by 1-3 waters, oxygenation by 1-3 oxygen molecules, and mixed solvation by various combinations of O2, H2O, and benzonitrile. The plausible structures of the dimer anion of benzonitrile were examined using density functional theory and compared to the experimental observations. It is predicted that the dimer anion favors a stacked geometry capitalizing on the π-π interactions between the two partially charged benzonitrile moieties.
Comparison of solvation dynamics of electrons in four polyols
Energy Technology Data Exchange (ETDEWEB)
Lampre, I.; Pernot, P.; Bonin, J. [Laboratoire de Chimie Physique/ELYSE, Universite Paris-Sud 11, UMR 8000, Bat. 349, Orsay F-91405 (France); CNRS, Orsay F-91405 (France); Mostafavi, M. [Laboratoire de Chimie Physique/ELYSE, Universite Paris-Sud 11, UMR 8000, Bat. 349, Orsay F-91405 (France); CNRS, Orsay F-91405 (France)], E-mail: mehran.mostafavi@lcp.u-psud.fr
2008-10-15
Using pump-probe transient absorption spectroscopy, we studied the solvation dynamics of the electron in liquid polyalcohols: ethane-1,2-diol, propane-1,2-diol, propane-1,3-diol and propane-1,2,3-triol. Time-resolved absorption spectra ranging from 440 to 720 nm were measured. Our study shows that the excess electron in the diols presents an intense and wide absorption band in the visible and near-IR spectral domain at early time after two-photon ionization of the neat solvent. Then, for the first tens of picoseconds, the electron spectrum shifts toward the blue domain and its bandwidth decreases as the red part of the initial spectrum rapidly drops, while the blue part hardly evolves. In contrast, in the triol, the absorption spectrum of the electron is early situated in the visible range after the pump pulse and then solely evolves in the red part. The Bayesian data analysis of the observed picosecond solvation dynamics with different models is in favor of a heterogeneous continuous relaxation. That is corroborated by the analogy between the change in the absorption band with increasing time or decreasing temperature. That tends to indicate a similar organization disorder of the solvent. Moreover, the electron solvation dynamics is very fast in propane-1,2,3-triol despite its high viscosity and highlight the role of the OH-group in that process.
Improvements to the APBS biomolecular solvation software suite.
Jurrus, Elizabeth; Engel, Dave; Star, Keith; Monson, Kyle; Brandi, Juan; Felberg, Lisa E; Brookes, David H; Wilson, Leighton; Chen, Jiahui; Liles, Karina; Chun, Minju; Li, Peter; Gohara, David W; Dolinsky, Todd; Konecny, Robert; Koes, David R; Nielsen, Jens Erik; Head-Gordon, Teresa; Geng, Weihua; Krasny, Robert; Wei, Guo-Wei; Holst, Michael J; McCammon, J Andrew; Baker, Nathan A
2018-01-01
The Adaptive Poisson-Boltzmann Solver (APBS) software was developed to solve the equations of continuum electrostatics for large biomolecular assemblages that have provided impact in the study of a broad range of chemical, biological, and biomedical applications. APBS addresses the three key technology challenges for understanding solvation and electrostatics in biomedical applications: accurate and efficient models for biomolecular solvation and electrostatics, robust and scalable software for applying those theories to biomolecular systems, and mechanisms for sharing and analyzing biomolecular electrostatics data in the scientific community. To address new research applications and advancing computational capabilities, we have continually updated APBS and its suite of accompanying software since its release in 2001. In this article, we discuss the models and capabilities that have recently been implemented within the APBS software package including a Poisson-Boltzmann analytical and a semi-analytical solver, an optimized boundary element solver, a geometry-based geometric flow solvation model, a graph theory-based algorithm for determining pK a values, and an improved web-based visualization tool for viewing electrostatics. © 2017 The Protein Society.
Enthalpy-entropy compensation: the role of solvation.
Dragan, Anatoliy I; Read, Christopher M; Crane-Robinson, Colyn
2017-05-01
Structural modifications to interacting systems frequently lead to changes in both the enthalpy (heat) and entropy of the process that compensate each other, so that the Gibbs free energy is little changed: a major barrier to the development of lead compounds in drug discovery. The conventional explanation for such enthalpy-entropy compensation (EEC) is that tighter contacts lead to a more negative enthalpy but increased molecular constraints, i.e., a compensating conformational entropy reduction. Changes in solvation can also contribute to EEC but this contribution is infrequently discussed. We review long-established and recent cases of EEC and conclude that the large fluctuations in enthalpy and entropy observed are too great to be a result of only conformational changes and must result, to a considerable degree, from variations in the amounts of water immobilized or released on forming complexes. Two systems exhibiting EEC show a correlation between calorimetric entropies and local mobilities, interpreted to mean conformational control of the binding entropy/free energy. However, a substantial contribution from solvation gives the same effect, as a consequence of a structural link between the amount of bound water and the protein flexibility. Only by assuming substantial changes in solvation-an intrinsically compensatory process-can a more complete understanding of EEC be obtained. Faced with such large, and compensating, changes in the enthalpies and entropies of binding, the best approach to engineering elevated affinities must be through the addition of ionic links, as they generate increased entropy without affecting the enthalpy.
Pion polarizability in a chiral quark model
International Nuclear Information System (INIS)
Ebert, D.; Volkov, M.K.
1981-01-01
The pion polarizability is calculated in a chiral meson-quark model at the one-loop level. The results are in complete agreement with earlier ones obtained within a chiral meson-baryon theory. A critical discussion of a recent paper by Llanta and Tarrach is given. (orig.)
Pion polarizability in a chiral quark model
International Nuclear Information System (INIS)
Volkov, M.K.; Ehbert, D.
1981-01-01
The pion polarizability is calculated in a chiral meson- quark model at the one-loop level. The results are in complete agreement with earlier ones obtained within a chiral meson-baryon theory. A critical discussion of a recent paper by Llanta and Tarrach is given [ru
Pion polarizability in a chiral quark model
International Nuclear Information System (INIS)
Volkov, M.K.; Ebert, D.
1981-01-01
It is shown that the pion polarizability calculated in a chiral model with quark loops agrees exactly with the analogous quantity found in a chiral meson-baryon model. The results of a paper by Llanta and Tarrach are discussed critically
Massive states in chiral perturbation theory
Energy Technology Data Exchange (ETDEWEB)
Mallik, S [Saha Inst. of Nuclear Physics, Calcutta (India)
1995-08-01
It is shown that the chiral nonanalytic terms generated by {Delta}{sub 33} resonance in the nucleon self-energy is reproduced in chiral perturbation theory by perturbing appropriate local operators contained in the pion-nucleon effective Lagrangian itself. (orig.)
LINEARLY POLARIZED PROBES OF SURFACE CHIRALITY
VERBIEST, T; KAURANEN, M; MAKI, JJ; TEERENSTRA, MN; SCHOUTEN, AJ; NOLTE, RJM; PERSOONS, A
1995-01-01
We present a new nonlinear optical technique to study surface chirality. We demonstrate experimentally that the efficiency of second-harmonic generation from isotropic chiral surfaces is different for excitation with fundamental light that is +45 degrees and -45 degrees linearly polarized with
Pentaquarks in chiral color dielectric model
Indian Academy of Sciences (India)
Recent experiments indicate that a narrow baryonic state having strangeness +1 and mass of about 1540 MeV may be existing. Such a state was predicted in chiral model by Diakonov et al. In this work I compute the mass and width of this state in chiral color dielectric model. I show that the computed width is about 30 MeV.
Orientation-Dependent Handedness and Chiral Design
Directory of Open Access Journals (Sweden)
Efi Efrati
2014-01-01
Full Text Available Chirality occupies a central role in fields ranging from biological self-assembly to the design of optical metamaterials. The definition of chirality, as given by Lord Kelvin, associates chirality with the lack of mirror symmetry: the inability to superpose an object on its mirror image. While this definition has guided the classification of chiral objects for over a century, the quantification of handed phenomena based on this definition has proven elusive, if not impossible, as manifest in the paradox of chiral connectedness. In this work, we put forward a quantification scheme in which the handedness of an object depends on the direction in which it is viewed. While consistent with familiar chiral notions, such as the right-hand rule, this framework allows objects to be simultaneously right and left handed. We demonstrate this orientation dependence in three different systems—a biomimetic elastic bilayer, a chiral propeller, and optical metamaterial—and find quantitative agreement with chirality pseudotensors whose form we explicitly compute. The use of this approach resolves the existing paradoxes and naturally enables the design of handed metamaterials from symmetry principles.
Chiral gravity, log gravity, and extremal CFT
International Nuclear Information System (INIS)
Maloney, Alexander; Song Wei; Strominger, Andrew
2010-01-01
We show that the linearization of all exact solutions of classical chiral gravity around the AdS 3 vacuum have positive energy. Nonchiral and negative-energy solutions of the linearized equations are infrared divergent at second order, and so are removed from the spectrum. In other words, chirality is confined and the equations of motion have linearization instabilities. We prove that the only stationary, axially symmetric solutions of chiral gravity are BTZ black holes, which have positive energy. It is further shown that classical log gravity--the theory with logarithmically relaxed boundary conditions--has finite asymptotic symmetry generators but is not chiral and hence may be dual at the quantum level to a logarithmic conformal field theories (CFT). Moreover we show that log gravity contains chiral gravity within it as a decoupled charge superselection sector. We formally evaluate the Euclidean sum over geometries of chiral gravity and show that it gives precisely the holomorphic extremal CFT partition function. The modular invariance and integrality of the expansion coefficients of this partition function are consistent with the existence of an exact quantum theory of chiral gravity. We argue that the problem of quantizing chiral gravity is the holographic dual of the problem of constructing an extremal CFT, while quantizing log gravity is dual to the problem of constructing a logarithmic extremal CFT.
Chirality in nonlinear optics and optical switching
Meijer, E.W.; Feringa, B.L.
1993-01-01
Chirality in molecular opto-electronics is limited sofar to the use of optically active liquid crystals and a number of optical phenomena are related to the helical macroscopic structure obtained by using one enantiomer, only. In this paper, the use of chirality in nonlinear optics and optical
On infinite regular and chiral maps
Arredondo, John A.; Valdez, Camilo Ramírez y Ferrán
2015-01-01
We prove that infinite regular and chiral maps take place on surfaces with at most one end. Moreover, we prove that an infinite regular or chiral map on an orientable surface with genus can only be realized on the Loch Ness monster, that is, the topological surface of infinite genus with one end.
Chiral bosonization on a Riemann surface
International Nuclear Information System (INIS)
Eguchi, Tohru; Ooguri, Hirosi
1987-01-01
We point out that the basic addition theorem of θ-functions, Fay's identity, implies an equivalence between bosons and chiral fermions on Riemann surfaces with arbitrary genus. We present a rule for a bosonized calculation of correlation functions. We also discuss ghost systems of n and (1-n) tensors and derive formulas for their chiral determinants. (orig.)
Dual chiral density wave in quark matter
International Nuclear Information System (INIS)
Tatsumi, Toshitaka
2002-01-01
We prove that quark matter is unstable for forming a dual chiral density wave above a critical density, within the Nambu-Jona-Lasinio model. Presence of a dual chiral density wave leads to a uniform ferromagnetism in quark matter. A similarity with the spin density wave theory in electron gas and the pion condensation theory is also pointed out. (author)
DEVELOPMENT AND REGISTRATION OF CHIRAL DRUGS
WITTE, DT; ENSING, K; FRANKE, JP; DEZEEUW, RA
1993-01-01
In this review we describe the impact of chirality on drug development and registration in the United States, Japan and the European Community. Enantiomers may have differences in their pharmacological profiles, and, therefore, chiral drugs ask for special analytical and pharmacological attention
Chiralities of spiral waves and their transitions.
Pan, Jun-ting; Cai, Mei-chun; Li, Bing-wei; Zhang, Hong
2013-06-01
The chiralities of spiral waves usually refer to their rotation directions (the turning orientations of the spiral temporal movements as time elapses) and their curl directions (the winding orientations of the spiral spatial geometrical structures themselves). Traditionally, they are the same as each other. Namely, they are both clockwise or both counterclockwise. Moreover, the chiralities are determined by the topological charges of spiral waves, and thus they are conserved quantities. After the inwardly propagating spirals were experimentally observed, the relationship between the chiralities and the one between the chiralities and the topological charges are no longer preserved. The chiralities thus become more complex than ever before. As a result, there is now a desire to further study them. In this paper, the chiralities and their transition properties for all kinds of spiral waves are systemically studied in the framework of the complex Ginzburg-Landau equation, and the general relationships both between the chiralities and between the chiralities and the topological charges are obtained. The investigation of some other models, such as the FitzHugh-Nagumo model, the nonuniform Oregonator model, the modified standard model, etc., is also discussed for comparison.
Insights on some chiral smectic phases
Indian Academy of Sciences (India)
journal of. August 2003 physics pp. 285–295. Insights on some chiral ... Liquid crystals; smectics; chirality; frustrated phases; twist grain boundary phases. ... molecules are more or less packed in layers and smectic phases can be seen ..... (imaging plate or CCD camera) which was located at about 300 mm from the sample.
Thermodynamic functions of ion solvation in normal alcohols of aliphatic series
International Nuclear Information System (INIS)
Sergeeva, I.A.
1978-01-01
Thermodynamic functions of ion solvation of alkali, alkaline earth metals and halogenides in 9 alcohols are calculated using the earlier suggested method. It is shown that summary values are in good accord with experimental ones, the deviations do not surpass 0-5%, solvation energies of one and the same electrolyte in the series of n-alcohols do not change, enthalpy and entropy of solvation increase from lower alcohols to higher ones
Transport properties of chiral fermions
Energy Technology Data Exchange (ETDEWEB)
Puhr, Matthias
2017-04-26
Anomalous transport phenomena have their origin in the chiral anomaly, the anomalous non-conservation of the axial charge, and can arise in systems with chiral fermions. The anomalous transport properties of free fermions are well understood, but little is known about possible corrections to the anomalous transport coefficients that can occur if the fermions are strongly interacting. The main goal of this thesis is to study anomalous transport effects in media with strongly interacting fermions. In particular, we investigate the Chiral Magnetic Effect (CME) in a Weyl Semimetal (WSM) and the Chiral Separation Effect (CSE) in finite-density Quantum Chromodynamics (QCD). The recently discovered WSMs are solid state crystals with low-energy excitations that behave like Weyl fermions. The inter-electron interaction in WSMs is typically very strong and non-perturbative calculations are needed to connect theory and experiment. To realistically model an interacting, parity-breaking WSM we use a tight-binding lattice Hamiltonian with Wilson-Dirac fermions. This model features a non-trivial phase diagram and has a phase (Aoki phase/axionic insulator phase) with spontaneously broken CP symmetry, corresponding to the phase with spontaneously broken chiral symmetry for interacting continuum Dirac fermions. We use a mean-field ansatz to study the CME in spatially modulated magnetic fields and find that it vanishes in the Aoki phase. Moreover, our calculations show that outside of the Aoki phase the electron interaction has only a minor influence on the CME. We observe no enhancement of the magnitude of the CME current. For our non-perturbative study of the CSE in QCD we use the framework of lattice QCD with overlap fermions. We work in the quenched approximation to avoid the sign problem that comes with introducing a finite chemical potential on the lattice. The overlap operator calls for the evaluation of the sign function of a matrix with a dimension proportional to the volume
International Nuclear Information System (INIS)
Omelyan, Igor; Kovalenko, Andriy
2013-01-01
We develop efficient handling of solvation forces in the multiscale method of multiple time step molecular dynamics (MTS-MD) of a biomolecule steered by the solvation free energy (effective solvation forces) obtained from the 3D-RISM-KH molecular theory of solvation (three-dimensional reference interaction site model complemented with the Kovalenko-Hirata closure approximation). To reduce the computational expenses, we calculate the effective solvation forces acting on the biomolecule by using advanced solvation force extrapolation (ASFE) at inner time steps while converging the 3D-RISM-KH integral equations only at large outer time steps. The idea of ASFE consists in developing a discrete non-Eckart rotational transformation of atomic coordinates that minimizes the distances between the atomic positions of the biomolecule at different time moments. The effective solvation forces for the biomolecule in a current conformation at an inner time step are then extrapolated in the transformed subspace of those at outer time steps by using a modified least square fit approach applied to a relatively small number of the best force-coordinate pairs. The latter are selected from an extended set collecting the effective solvation forces obtained from 3D-RISM-KH at outer time steps over a broad time interval. The MTS-MD integration with effective solvation forces obtained by converging 3D-RISM-KH at outer time steps and applying ASFE at inner time steps is stabilized by employing the optimized isokinetic Nosé-Hoover chain (OIN) ensemble. Compared to the previous extrapolation schemes used in combination with the Langevin thermostat, the ASFE approach substantially improves the accuracy of evaluation of effective solvation forces and in combination with the OIN thermostat enables a dramatic increase of outer time steps. We demonstrate on a fully flexible model of alanine dipeptide in aqueous solution that the MTS-MD/OIN/ASFE/3D-RISM-KH multiscale method of molecular dynamics
Chiral tunneling in a twisted graphene bilayer.
He, Wen-Yu; Chu, Zhao-Dong; He, Lin
2013-08-09
The perfect transmission in a graphene monolayer and the perfect reflection in a Bernal graphene bilayer for electrons incident in the normal direction of a potential barrier are viewed as two incarnations of the Klein paradox. Here we show a new and unique incarnation of the Klein paradox. Owing to the different chiralities of the quasiparticles involved, the chiral fermions in a twisted graphene bilayer show an adjustable probability of chiral tunneling for normal incidence: they can be changed from perfect tunneling to partial or perfect reflection, or vice versa, by controlling either the height of the barrier or the incident energy. As well as addressing basic physics about how the chiral fermions with different chiralities tunnel through a barrier, our results provide a facile route to tune the electronic properties of the twisted graphene bilayer.
Hadron properties in chiral sigma model
International Nuclear Information System (INIS)
Shen Hong
2005-01-01
The modification of hadron masses in nuclear medium is studied by using the chiral sigma model, which is extended to generate the omega meson mass by the sigma condensation in the vacuum in the same way as the nucleon mass. The chiral sigma model provides proper equilibrium properties of nuclear matter. It is shown that the effective masses of both nucleons and omega mesons decrease in nuclear medium, while the effective mass of sigma mesons increases oat finite density in the chiral sigma model. The results obtained in the chiral sigma model are compared with those obtained in the Walecka model, which includes sigma and omega mesons in a non-chiral fashion. (author)
Cosmic chirality both true and false.
Barron, Laurence D
2012-12-01
The discrete symmetries of parity P, time reversal T, and charge conjugation C may be used to characterize the properties of chiral systems. It is well known that parity violation infiltrates into ordinary matter via an interaction between the nucleons and electrons, mediated by the Z(0) particle, that lifts the degeneracy of the mirror-image enantiomers of a chiral molecule. Being odd under P but even under T, this P-violating interaction exhibits true chirality and so may induce absolute enantioselection under all circumstances. It has been suggested that CP violation may also infiltrate into ordinary matter via a P-odd, T-odd interaction mediated by the (as yet undetected) axion. This CP-violating interaction exhibits false chirality and so may induce absolute enantioselection in processes far from equilibrium. Both true and false cosmic chirality should be considered together as possible sources of homochirality in the molecules of life. Copyright © 2012 Wiley Periodicals, Inc.
Genetically programmed chiral organoborane synthesis
Kan, S. B. Jennifer; Huang, Xiongyi; Gumulya, Yosephine; Chen, Kai; Arnold, Frances H.
2017-12-01
Recent advances in enzyme engineering and design have expanded nature’s catalytic repertoire to functions that are new to biology. However, only a subset of these engineered enzymes can function in living systems. Finding enzymatic pathways that form chemical bonds that are not found in biology is particularly difficult in the cellular environment, as this depends on the discovery not only of new enzyme activities, but also of reagents that are both sufficiently reactive for the desired transformation and stable in vivo. Here we report the discovery, evolution and generalization of a fully genetically encoded platform for producing chiral organoboranes in bacteria. Escherichia coli cells harbouring wild-type cytochrome c from Rhodothermus marinus (Rma cyt c) were found to form carbon-boron bonds in the presence of borane-Lewis base complexes, through carbene insertion into boron-hydrogen bonds. Directed evolution of Rma cyt c in the bacterial catalyst provided access to 16 novel chiral organoboranes. The catalyst is suitable for gram-scale biosynthesis, providing up to 15,300 turnovers, a turnover frequency of 6,100 h-1, a 99:1 enantiomeric ratio and 100% chemoselectivity. The enantiopreference of the biocatalyst could also be tuned to provide either enantiomer of the organoborane products. Evolved in the context of whole-cell catalysts, the proteins were more active in the whole-cell system than in purified forms. This study establishes a DNA-encoded and readily engineered bacterial platform for borylation; engineering can be accomplished at a pace that rivals the development of chemical synthetic methods, with the ability to achieve turnovers that are two orders of magnitude (over 400-fold) greater than those of known chiral catalysts for the same class of transformation. This tunable method for manipulating boron in cells could expand the scope of boron chemistry in living systems.
Insect pest control agents: Novel chiral butanoate esters (juvenogens)
Czech Academy of Sciences Publication Activity Database
Wimmer, Zdeněk; Floro, A.; Zarevúcka, Marie; Wimmerová, Martina; Sello, G.; Orsini, F.
2007-01-01
Roč. 15, č. 18 (2007), s. 6037-6042 ISSN 0968-0896 R&D Projects: GA ČR GA203/05/2146 Institutional research plan: CEZ:AV0Z50380511; CEZ:AV0Z40550506 Source of funding: V - iné verejné zdroje Keywords : JUVENOIDS * ALCOHOLS * ACID Subject RIV: CB - Analytical Chemistry, Separation Impact factor: 2.662, year: 2007 http://dx.doi.org/10.1016/j.bmc.2007.06.043
Principal chiral model on superspheres
International Nuclear Information System (INIS)
Mitev, V.; Schomerus, V.; Quella, T.
2008-09-01
We investigate the spectrum of the principal chiral model (PCM) on odd-dimensional superspheres as a function of the curvature radius R. For volume-filling branes on S 3 vertical stroke 2 , we compute the exact boundary spectrum as a function of R. The extension to higher dimensional superspheres is discussed, but not carried out in detail. Our results provide very convincing evidence in favor of the strong-weak coupling duality between supersphere PCMs and OSP(2S+2 vertical stroke 2S) Gross-Neveu models that was recently conjectured by Candu and Saleur. (orig.)
Nuclear forces and chiral theories
International Nuclear Information System (INIS)
Friar, J.L.; Washington Univ., Seattle, WA
1995-01-01
Recent successes in ab initio calculations of light nuclei (A=2-6) will be reviewed and correlated with the dynamical consequences of chiral symmetry. The tractability of nuclear physics evinced by these results is evidence for that symmetry. The relative importance of three-nucleon forces, four-nucleon forces, multi-pion exchanges, and relativistic corrections will be discussed in the context of effective field theories and dimensional power counting. Isospin violation in the nuclear force will also be discussed in this context
Chiral quarks and proton decay
International Nuclear Information System (INIS)
Chadha, S.; Daniel, M.; Gounaris, G.J.; Murphy, A.J.
1984-04-01
The authors calculate the hadronic matrix elements of baryon decay operators using a chiral effective Lagrangian with quarks, gluons and Goldstone boson fields. The cases where the ΔB=1 operators arise from supersymmetric SU(5) GUT as well as the minimal SU(5) GUT model are studied. In each model the results depend on two parameters. In particular there is a range of values for the two parameters, where the dominant decay modes in the minimal SU(5) GUT are: p→etae + and n→π - e + . (author)
Chiral discrimination in nuclear magnetic resonance spectroscopy
Lazzeretti, Paolo
2017-11-01
Chirality is a fundamental property of molecules whose spatial symmetry is characterized by the absence of improper rotations, making them not superimposable to their mirror image. Chiral molecules constitute the elementary building blocks of living species and one enantiomer is favoured in general (e.g. L-aminoacids and D-sugars pervade terrestrial homochiral biochemistry) because most chemical reactions producing natural substances are enantioselective. Since the effect of chiral chemicals and drugs on living beings can be markedly different between enantiomers, the quest for practical spectroscopical methods to scrutinize chirality is an issue of great importance and interest. Nuclear magnetic resonance (NMR) is a topmost analytical technique, but spectrometers currently used are ‘blind’ to chirality, i.e. unable to discriminate the two mirror-image forms of a chiral molecule, because, in the absence of a chiral solvent, the spectral parameters, chemical shifts and spin-spin coupling constants are identical for enantiomers. Therefore, the development of new procedures for routine chiral recognition would offer basic support to scientists. However, in the presence of magnetic fields, a distinction between true and false chirality is mandatory. The former epitomizes natural optical activity, which is rationalized by a time-even pseudoscalar, i.e. the trace of a second-rank tensor, the mixed electric dipole/magnetic dipole polarizability. The Faraday effect, magnetic circular dichroism and magnetic optical activity are instead related to a time-odd axial vector. The present review summarizes recent theoretical and experimental efforts to discriminate enantiomers via NMR spectroscopy, with the focus on the deep connection between chirality and symmetry properties under the combined set of fundamental discrete operations, namely charge conjugation, parity (space inversion) and time (motion) reversal.
Ionic liquids: radiation chemistry, solvation dynamics and reactivity patterns
International Nuclear Information System (INIS)
Wishart, J.F.; Funston, A.M.; Szreder, T.
2006-01-01
Ionic liquids (ILs) are a rapidly expanding family of condensed-phase media with important applications in energy production, nuclear fuel and waste processing, improving the efficiency and safety of industrial chemical processes, and pollution prevention. ILs are nonvolatile, noncombustible, highly conductive, recyclable and capable of dissolving a wide variety of materials. They are finding new uses in chemical synthesis, catalysis, separations chemistry, electrochemistry and other areas. Ionic liquids have dramatically different properties compared to conventional molecular solvents, and they provide a new and unusual environment to test our theoretical understanding of charge transfer and other reactions. We are interested in how IL properties influence physical and dynamical processes that determine the stability and lifetimes of reactive intermediates and thereby affect the courses of chemical reactions and product distributions. Successful use of ionic liquids in radiation-filled environments, where their safety advantages could be significant, requires an understanding of ionic liquid radiation chemistry. For example, characterizing the primary steps of IL radiolysis will reveal radiolytic degradation pathways and suggest ways to prevent them or mitigate their effects on the properties of the material. An understanding of ionic liquid radiation chemistry will also facilitate pulse radiolysis studies of general chemical reactivity in ILs, which will aid in the development of energy production, chemical industry and environmental applications. Pulse radiolysis of [R 4 N][NTf 2 ] [R 4 N][N(CN) 2 ], and [R 4 P][N(CN) 2 ] ionic liquids produces solvated electrons that absorb over a broad range in the near infrared and persisting for hundreds of nanoseconds. Systematic cation variation shows that solvated electron's spectroscopic properties depend strongly on the lattice structure of the ionic liquid. Very early in our radiolysis studies it became evident that
Synthesis and characterization of mixed ligand chiral nanoclusters
Guven, Zekiye P.
2016-06-22
Chiral mixed ligand silver nanoclusters were synthesized in the presence of a chiral and an achiral ligand. While the chiral ligand led mostly to the formation of nanoparticles, the presence of the achiral ligand drastically increased the yield of nanoclusters with enhanced chiral properties. © 2016 The Royal Society of Chemistry.
Synthesis and characterization of mixed ligand chiral nanoclusters
Guven, Zekiye P.; Ustbas, Burcin; Harkness, Kellen M.; Coskun, Hikmet; Joshi, Chakra Prasad; Besong, Tabot M.D.; Stellacci, Francesco; Bakr, Osman; Akbulut, Ozge
2016-01-01
Chiral mixed ligand silver nanoclusters were synthesized in the presence of a chiral and an achiral ligand. While the chiral ligand led mostly to the formation of nanoparticles, the presence of the achiral ligand drastically increased the yield of nanoclusters with enhanced chiral properties. © 2016 The Royal Society of Chemistry.
Nitrile ylides: diastereoselective cycloadditions using chiral oxazolidinones without Lewis acid.
Sibi, Mukund P; Soeta, Takahiro; Jasperse, Craig P
2009-12-03
Lewis acid complexation is generally required for chiral-auxiliary-controlled stereoselectivity, and chiral Lewis acid catalysis is frequently optimal for introducing asymmetry. In this work, we show that nitrile ylide cycloadditions to electron-poor acceptors attached to chiral auxiliaries proceed in high yield and stereoselectivity in the absence of Lewis acids. In contrast, chiral Lewis acids are inferior in these cycloadditions.
Chiral symmetry breaking and cooling in lattice QCD
International Nuclear Information System (INIS)
Woloshyn, R.M.; Lee, F.X.
1995-08-01
Chiral symmetry breaking is calculated as a function of cooling in quenched lattice QCD. A non-zero signal is found for the chiral condensate beyond one hundred cooling steps, suggesting that there is chiral symmetry breaking associated with instantons. Quantitatively, the chiral condensate in cooled gauge field configurations is small compared to the value without cooling. (author) 7 refs., 1 tab., 3 figs
A Review on Chiral Chromatography and its Application to the ...
African Journals Online (AJOL)
MoZarD
amounts of material and is for measuring the relative proportions of ... the stationary phase must themselves be made chiral, giving differing ... electrophoretic medium that change it to chiral mobile phase (Eliel, et ... column containing a chiral stationary phase is also called a chiral ... densitometry, and a TLC method for the.
Induction of Chirality in Two-Dimensional Nanomaterials: Chiral 2D MoS2 Nanostructures.
Purcell-Milton, Finn; McKenna, Robert; Brennan, Lorcan J; Cullen, Conor P; Guillemeney, Lilian; Tepliakov, Nikita V; Baimuratov, Anvar S; Rukhlenko, Ivan D; Perova, Tatiana S; Duesberg, Georg S; Baranov, Alexander V; Fedorov, Anatoly V; Gun'ko, Yurii K
2018-02-27
Two-dimensional (2D) nanomaterials have been intensively investigated due to their interesting properties and range of potential applications. Although most research has focused on graphene, atomic layered transition metal dichalcogenides (TMDs) and particularly MoS 2 have gathered much deserved attention recently. Here, we report the induction of chirality into 2D chiral nanomaterials by carrying out liquid exfoliation of MoS 2 in the presence of chiral ligands (cysteine and penicillamine) in water. This processing resulted in exfoliated chiral 2D MoS 2 nanosheets showing strong circular dichroism signals, which were far past the onset of the original chiral ligand signals. Using theoretical modeling, we demonstrated that the chiral nature of MoS 2 nanosheets is related to the presence of chiral ligands causing preferential folding of the MoS 2 sheets. There was an excellent match between the theoretically calculated and experimental spectra. We believe that, due to their high aspect ratio planar morphology, chiral 2D nanomaterials could offer great opportunities for the development of chiroptical sensors, materials, and devices for valleytronics and other potential applications. In addition, chirality plays a key role in many chemical and biological systems, with chiral molecules and materials critical for the further development of biopharmaceuticals and fine chemicals, and this research therefore should have a strong impact on relevant areas of science and technology such as nanobiotechnology, nanomedicine, and nanotoxicology.
Ab initio joint density-functional theory of solvated electrodes, with model and explicit solvation
Arias, Tomas
2015-03-01
the electrochemical context and how it is needed for realistic description of solvated electrode systems [], and how simple ``implicit'' polarized continuum methods fail radically in this context. Finally, we shall present a series of results relevant to battery, supercapacitor, and solar-fuel systems, one of which has led to a recent invention disclosure for improving battery cycle lifetimes. Supported as a part of the Energy Materials Center at Cornell, an Energy Frontier Research Center funded by DOE/BES (award de-sc0001086) and by the New York State Division of Science, Technology and Innovation (NYSTAR, award 60923).
Nucleic acids, proteins, and chirality
Usher, D. A.; Profy, A. T.; Walstrum, S. A.; Needels, M. C.; Bulack, S. C.; Lo, K. M.
1984-01-01
The present investigation is concerned with experimental results related, in one case, to the chirality of nucleotides, and, in another case, to the possibility of a link between the chirality of nucleic acids, and that of peptides. It has been found that aminoacylation of the 'internal' hydroxyl group of a dinucleoside monophosphate can occur stereoselectively. However, this reaction has not yet been made a part of a working peptide synthesis scheme. The formation and cleavage of oligonucleotides is considered. In the event of the formation of a helical complex between the oligonucleotide and the polymer, 1-prime,5-prime-bonds in the oligomer are found to become more resistant towards cleavage. The conditions required for peptide bond formation are examined, taking into account the known structures of RNA and possible mechanisms for prebiotic peptide bond formation. The possibility is considered that the 2-prime,5-prime-internucleotide linkage could have played an important part in the early days of biological peptide synthesis.
Hierarchical chirality transfer in the growth of Towel Gourd tendrils
Wang, Jian-Shan; Wang, Gang; Feng, Xi-Qiao; Kitamura, Takayuki; Kang, Yi-Lan; Yu, Shou-Wen; Qin, Qing-Hua
2013-01-01
Chirality plays a significant role in the physical properties and biological functions of many biological materials, e.g., climbing tendrils and twisted leaves, which exhibit chiral growth. However, the mechanisms underlying the chiral growth of biological materials remain unclear. In this paper, we investigate how the Towel Gourd tendrils achieve their chiral growth. Our experiments reveal that the tendrils have a hierarchy of chirality, which transfers from the lower levels to the higher. The change in the helical angle of cellulose fibrils at the subcellular level induces an intrinsic torsion of tendrils, leading to the formation of the helical morphology of tendril filaments. A chirality transfer model is presented to elucidate the chiral growth of tendrils. This present study may help understand various chiral phenomena observed in biological materials. It also suggests that chirality transfer can be utilized in the development of hierarchically chiral materials having unique properties. PMID:24173107
Supersymmetric chiral electrodynamics as a renormalized theory
International Nuclear Information System (INIS)
Ansel'm, A.A.; Iogansen, A.A.
1991-01-01
It is well know that the QED of chiral fermions is a nonrenormalizable theory, inasmuch as the gauge current in it is not conserved because of the presence of an anomaly. It is evident that in this theory unitarity is also violated. The principal object of investigation in the present paper is supersymmetric chiral QED, supersymmetric QED is a renormalizable theory. This happens because the radiative corrections generate here a charged current of a chiral fermion that appears in the chiral (i.e., longitudinal) part of the vector supermultiplet. At first sight, the chiral part of the vector multiplet is unphysical and contains only supergauge degrees of freedom. However, this is valid only at the classical level, whereas, because of the anomaly, the radiative corrections lead to nonconservation of the gauge current, as a result of which the degrees of freedom associated with the chiral part of the vector multiplet become physical. On the other hand, owing to the nonconservation of the gauge charge, the apparently neutral fermion appearing int he chiral (longitudinal) part of the vector superfield becomes charged
Chiral polarization scale of QCD vacuum and spontaneous chiral symmetry breaking
International Nuclear Information System (INIS)
Alexandru, Andrei; Horv, Ivan
2013-01-01
It has recently been found that dynamics of pure glue QCD supports the low energy band of Dirac modes with local chiral properties qualitatively different from that of a bulk: while bulk modes suppress chirality relative to statistical independence between left and right, the band modes enhance it. The width of such chirally polarized zone – chiral polarization scale bigwedge ch – has been shown to be finite in the continuum limit at fixed physical volume. Here we present evidence that bigwedge ch remains non-zero also in the infinite volume, and is therefore a dynamical scale in the theory. Our experiments in N f = 2+1 QCD support the proposition that the same holds in the massless limit, connecting bigwedge ch to spontaneous chiral symmetry breaking. In addition, our results suggest that thermal agitation in quenched QCD destroys both chiral polarization and condensation of Dirac modes at the same temperature T ch > T c .
The paradigm of Pseudodual Chiral Models
International Nuclear Information System (INIS)
Zachos, C.K.; Curtright, T.L.
1994-01-01
This is a synopsis and extension of Phys. Rev. D49 5408 (1994). The Pseudodual Chiral Model illustrates 2-dimensional field theories which possess an infinite number of conservation laws but also allow particle production, at variance with naive expectations-a folk theorem of integrable models. We monitor the symmetries of the pseudodual model, both local and nonlocal, as transmutations of the symmetries of the (very different) usual Chiral Model. We refine the conventional algorithm to more efficiently produce the nonlocal symmetries of the model. We further find the canonical transformation which connects the usual chiral model to its fully equivalent dual model, thus contradistinguishing the pseudodual theory
Recent status of the chiral bag model
International Nuclear Information System (INIS)
Hosaka, Atsushi; Toki, Hiroshi.
1995-01-01
In this note, recent status of the chiral bag model is presented. As it combines the MIT quark bag model and the Skyrme model, the chiral bag model interpolates the two models smoothly as a function of the chiral bag radius R. The correct limit of R → ∞ is reproduced by including the higher order terms in the Ω expansion of the cranking method. It resolves the so-called small g A problem in a class of models where the semiclassical method is used. (author)
A nonlocal model of chiral dynamics
International Nuclear Information System (INIS)
Holdom, B.; Terning, J.; Verbeek, K.
1989-01-01
We consider a nonlocal generalization of the nonlinear σ model. Our chirally symmetric model couples quarks with self-energy Σ(p) to Goldstone bosons (GBs). By integrating out the quarks we obtain a chiral lagrangian, the parameters of which are finite integrals of Σ(p). We find that chiral symmetry is not sufficient to derive the well-known Pagels-Stokar formula for the GB decay constant. We reproduce the Wess-Zumino term and we illustrate the dependence of other four derivative coefficients on Σ(p). (orig.)
Fluxionally chiral DMAP catalysts: kinetic resolution of axially chiral biaryl compounds.
Ma, Gaoyuan; Deng, Jun; Sibi, Mukund P
2014-10-27
Can organocatalysts that incorporate fluxional groups provide enhanced selectivity in asymmetric transformations? To address this issue, we have designed chiral 4-dimethylaminopyridine (DMAP) catalysts with fluxional chirality. These catalysts were found to be efficient in promoting the acylative kinetic resolution of secondary alcohols and axially chiral biaryl compounds with selectivity factors of up to 37 and 51, respectively. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Solvation quantities from a COSMO-RS equation of state
International Nuclear Information System (INIS)
Panayiotou, C.; Tsivintzelis, I.; Aslanidou, D.; Hatzimanikatis, V.
2015-01-01
Highlights: • Extension of the successful COSMO-RS model to an equation-of-state model. • Two scaling constants, obtained from atom-specific contributions. • Overall estimation of the solvation quantities and contributions. - Abstract: This work focuses on the extension of the successful COSMO-RS model of mixtures into an equation-of-state model of fluids and its application for the estimation of solvation/hydration quantities of a variety of chemical substances. These quantities include free-energies, enthalpies and entropies of hydration as well as the separate contributions to each of them. Emphasis is given on the estimation of contributions from the conformational changes of solutes upon solvation and the associated restructuring of solvent in its immediate neighborhood. COSMO-RS is a quantum-mechanics based group/segment contribution model in which the Quasi-Chemical (QC) approach is used for the description of the non-random distribution of interacting segments in the system. Thus, the equation-of-state development is done through such a QC framework. The new model will not need any adjustable parameters for the strong specific interactions, such as hydrogen bonds, since they will be provided by the quantum-mechanics based cosmo-files – a key feature of COSMO-RS model. It will need, however, one volumetric and one energy parameter per fluid, which are scaling constants or molecular descriptors of the fluid and are obtained from rather easily available data such as densities, boiling points, vapor pressures, heats of vaporization or second virial coefficients. The performance and the potential of the new equation-of-state model to become a fully predictive model are critically discussed
Thermal chiral vortical and magnetic waves: New excitation modes in chiral fluids
Energy Technology Data Exchange (ETDEWEB)
Kalaydzhyan, Tigran, E-mail: tigran@caltech.edu [Department of Physics, University of Illinois, 845 W Taylor Street, Chicago, IL 60607 (United States); Jet Propulsion Laboratory, 4800 Oak Grove Dr, M/S 298, Pasadena, CA 91109 (United States); Murchikova, Elena [TAPIR, California Institute of Technology, MC 350-17, Pasadena, CA 91125 (United States)
2017-06-15
In certain circumstances, chiral (parity-violating) medium can be described hydrodynamically as a chiral fluid with microscopic quantum anomalies. Possible examples of such systems include strongly coupled quark–gluon plasma, liquid helium {sup 3}He-A, neutron stars and the Early Universe. We study first-order hydrodynamics of a chiral fluid on a vortex background and in an external magnetic field. We show that there are two previously undiscovered modes describing heat waves propagating along the vortex and magnetic field. We call them the Thermal Chiral Vortical Wave and Thermal Chiral Magnetic Wave. We also identify known gapless excitations of density (chiral vortical and chiral magnetic waves) and transverse velocity (chiral Alfvén wave). We demonstrate that the velocity of the chiral vortical wave is zero, when the full hydrodynamic framework is applied, and hence the wave is absent and the excitation reduces to the charge diffusion mode. We also comment on the frame-dependent contributions to the obtained propagation velocities.
Thermal chiral vortical and magnetic waves: New excitation modes in chiral fluids
International Nuclear Information System (INIS)
Kalaydzhyan, Tigran; Murchikova, Elena
2017-01-01
In certain circumstances, chiral (parity-violating) medium can be described hydrodynamically as a chiral fluid with microscopic quantum anomalies. Possible examples of such systems include strongly coupled quark–gluon plasma, liquid helium "3He-A, neutron stars and the Early Universe. We study first-order hydrodynamics of a chiral fluid on a vortex background and in an external magnetic field. We show that there are two previously undiscovered modes describing heat waves propagating along the vortex and magnetic field. We call them the Thermal Chiral Vortical Wave and Thermal Chiral Magnetic Wave. We also identify known gapless excitations of density (chiral vortical and chiral magnetic waves) and transverse velocity (chiral Alfvén wave). We demonstrate that the velocity of the chiral vortical wave is zero, when the full hydrodynamic framework is applied, and hence the wave is absent and the excitation reduces to the charge diffusion mode. We also comment on the frame-dependent contributions to the obtained propagation velocities.
Thermal chiral vortical and magnetic waves: New excitation modes in chiral fluids
Directory of Open Access Journals (Sweden)
Tigran Kalaydzhyan
2017-06-01
Full Text Available In certain circumstances, chiral (parity-violating medium can be described hydrodynamically as a chiral fluid with microscopic quantum anomalies. Possible examples of such systems include strongly coupled quark–gluon plasma, liquid helium 3He-A, neutron stars and the Early Universe. We study first-order hydrodynamics of a chiral fluid on a vortex background and in an external magnetic field. We show that there are two previously undiscovered modes describing heat waves propagating along the vortex and magnetic field. We call them the Thermal Chiral Vortical Wave and Thermal Chiral Magnetic Wave. We also identify known gapless excitations of density (chiral vortical and chiral magnetic waves and transverse velocity (chiral Alfvén wave. We demonstrate that the velocity of the chiral vortical wave is zero, when the full hydrodynamic framework is applied, and hence the wave is absent and the excitation reduces to the charge diffusion mode. We also comment on the frame-dependent contributions to the obtained propagation velocities.
Solvation of the electron in alcohols studied using the Argonne picosecond pulse radiolysis system
International Nuclear Information System (INIS)
Jonah, C.D.; Kenney-Wallace, G.A.
1979-01-01
With a stroboscopic pulse radiolysis system, it is possible to measure the reactions of solvated electrons and dry electrons and the solvation time of electrons in alcohols from 20 psec to 350 psec. The solvation in alcohol and alcohol-alkane solutions is a complex process which depends on the microscopic structure of the fluid, so that the studies of solvation in alcohols as a function of temperature or as a function of the concentration of the alcohols must take into account the structure of the fluid being studied. The relaxation processes may not be dominant at low temperature. However, in room temperature alcohols, pre-existing traps are the dominant means of electron trapping. The extrapolation to water may be reasonable since water and alcohols both give similar final species. To obtain such idea of the solvation process in alcohols, the change of the absorption of electrons at 500 nm was measured. At very low concentration of alcohols in alkanes, electrons form a complex with a cluster of alcohol molecules, and the most probable size of this cluster is two alcohols (C 4 , C 10 ). The species formed is not solvated electrons, since the characteristic spectrum of solvated electrons is absent, and the conductivity of the species is far above that of solvated electrons. (Yamashita, S.)
Molecular dynamics study of the solvation of an alpha-helical transmembrane peptide by DMSO
Duarte, A.M.; Mierlo, van C.P.M.; Hemminga, M.A.
2008-01-01
10-ns molecular dynamics study of the solvation of a hydrophobic transmembrane helical peptide in dimethyl sulfoxide (DMSO) is presented. The objective is to analyze how this aprotic polar solvent is able to solvate three groups of amino acid residues (i.e., polar, apolar, and charged) that are
Studies of base pair sequence effects on DNA solvation based on all
Indian Academy of Sciences (India)
Detailed analyses of the sequence-dependent solvation and ion atmosphere of DNA are presented based on molecular dynamics (MD) simulations on all the 136 unique tetranucleotide steps obtained by the ABC consortium using the AMBER suite of programs. Significant sequence effects on solvation and ion localization ...
Femtosecond spectroscopic study of the solvation of amphiphilic molecules by water
Rezus, Y.L.A.; Bakker, H.J.
2008-01-01
We use polarization-resolved mid-infrared pump-probe spectroscopy to study the aqueous solvation of proline and N-methylacetamide. These molecules serve as models to study the solvation of proteins. We monitor the orientational dynamics of partly deuterated water molecules (HDO) that are present at
Competitive solvation of (bis)(trifluoromethanesulfonyl)imide anion by acetonitrile and water
DEFF Research Database (Denmark)
Chaban, Vitaly
2014-01-01
Competitive solvation of an ion by two or more solvents is one of the key phenomena determining the identity of our world. Solvation in polar solvents frequently originates from non-additive non-covalent interactions. Pre-parametrized potentials poorly capture these interactions, unless the force...
Time-dependent friction and solvation time correlation function
International Nuclear Information System (INIS)
Samanta, Alok; Ali, Sk Musharaf; Ghosh, Swapan K
2005-01-01
We have derived a new relation between the time-dependent friction and solvation time correlation function (STCF) for non-polar fluids. The friction values calculated using this relation and simulation results on STCF for a Lennard-Jones fluid are shown to have excellent agreement with the same obtained through mode-coupling theory. Also derived is a relation between the time-dependent dielectric friction and STCF for polar fluids. Routes are thus provided to obtain the time-dependent friction (non-polar as well as dielectric) from an experimentally measured quantity like STCF, even if the interparticle interaction potential is not known
Equilibrium and nonequilibrium solvation and solute electronic structure
International Nuclear Information System (INIS)
Kim, H.J.; Hynes, J.T.
1990-01-01
When a molecular solute is immersed in a polar and polarizable solvent, the electronic wave function of the solute system is altered compared to its vacuum value; the solute electronic structure is thus solvent-dependent. Further, the wave function will be altered depending upon whether the polarization of the solvent is or is not in equilibrium with the solute charge distribution. More precisely, while the solvent electronic polarization should be in equilibrium with the solute electronic wave function, the much more sluggish solvent orientational polarization need not be. We call this last situation non-equilibrium solvation. We outline a nonlinear Schroedinger equation approach to these issues
Role of trapped and solvated electrons in Ps formation
International Nuclear Information System (INIS)
Stepanov, S.V.; Byakov, V.M.; Mikhin, K.V.; He, C.; Hirade, T.
2005-01-01
Role of trapped and solvated electrons in Ps formation is discussed. Combination of thermalized positron with such electrons is possible from the view point of the energy balance and may results in Ps formation. This process proceeds during all e = lifetime matter. Fitting of raw experimental e + -e - annihilation spectra has to be based on an adequate physical input, which often leads to necessity of nonexponential deconvolution of the spectra. We have interpreted the Ps formation data in polyethylene, ethylene-methylmethacrylate and polymethylmethacrylate in dark and in light vs. tome of the measurement and temperature. parameters characterized accumulation of trapped electrons and their recombination with counter ions and positrons are obtained. (author)
Electrochemical redox reactions in solvated silica sol-gel glass
International Nuclear Information System (INIS)
Opallo, M.
2002-01-01
The studies of electrochemical redox reactions in solvated silica sol-gel glass were reviewed. The methodology of the experiments with emphasis on the direct preparation of the solid electrolyte and the application ultra microelectrodes was described. Generally, the level of the electrochemical signal is not much below that observed in liquid electrolyte. The current depends on time elapsed after gelation, namely the longer time, the smaller current. The differences between electrochemical behaviour of the redox couples in monoliths and thin layers were described. (author)
Determining chiral couplings at NLO
International Nuclear Information System (INIS)
Rosell, Ignasi
2007-01-01
We present a general method that allows to estimate the low-energy constants of Chiral Perturbation Theory up to next-to-leading corrections in the 1/N C expansion, that is, keeping full control of the renormalization scale dependence. As a first step we have determined L 8 and C 38 , the couplings related to the difference of the two-point correlation functions of two scalar and pseudoscalar currents, L 8 r (μ 0 ) = (0.6±0.4)·10 -3 and C 38 r (μ 0 ) = (2±6)·10 -6 , with μ 0 0.77 GeV. As in many effective approaches, one of the main ingredients of this method is the matching procedure: some comments related to this topic are presented here
Dynamics of inhomogeneous chiral condensates
Carlomagno, Juan Pablo; Krein, Gastão; Kroff, Daniel; Peixoto, Thiago
2018-01-01
We study the dynamics of the formation of inhomogeneous chirally broken phases in the final stages of a heavy-ion collision, with particular interest on the time scales involved in the formation process. The study is conducted within the framework of a Ginzburg-Landau time evolution, driven by a free energy functional motivated by the Nambu-Jona-Lasinio model. Expansion of the medium is modeled by one-dimensional Bjorken flow and its effect on the formation of inhomogeneous condensates is investigated. We also use a free energy functional from a nonlocal Nambu-Jona-Lasinio model which predicts metastable phases that lead to long-lived inhomogeneous condensates before reaching an equilibrium phase with homogeneous condensates.
Chiral equations and fiber bundles
International Nuclear Information System (INIS)
Mateos, T.; Becerril, R.
1992-01-01
Using the hypothesis g = g (lambda i ), the chiral equations (rhog, z g -1 ), z -bar + (rhog, z -barg -1 ), z = 0 are reduced to a Killing equation of a p-dimensional space V p , being lambda i lambda i (z, z-bar) 'geodesic' parameters of V p . Supposing that g belongs to a Lie group G, one writes the corresponding Lie algebra elements (F) in terms of the Killing vectors of V p and the generators of the subalgebra of F of dimension d = dimension of the Killing space. The elements of the subalgebras belong to equivalence classes which in the respective group form a principal fiber bundle. This is used to integrate the matrix g in terms of the complex variables z and z-bar ( Author)
Critical constraints on chiral hierarchies
International Nuclear Information System (INIS)
Chivukula, R.S.; Golden, M.; Simmons, E.H.
1993-01-01
Critical dynamics constrains models of dynamical electroweak symmetry breaking in which the scale of high-energy physics is far above 1 TeV. A big hierarchy requires the high-energy theory to have a second-order chiral phase transition, near which the theory is described by a low-energy effective Lagrangian with composite ''Higgs'' scalars. As scalar theories with more than one Φ 4 coupling can have a Coleman-Weinberg instability and a first-order transition, such dynamical EWSB models cannot always support a large hierarchy. If the large-N c Nambu--Jona-Lasinio model is a good approximation to the top-condensate and strong extended technicolor models, they will not produce acceptable EWSB
Axions from chiral family symmetry
International Nuclear Information System (INIS)
Chang, D.; Pal, P.B.; Maryland Univ., College Park; Senjanovic, G.
1985-01-01
We investigate the possibility that family symmetry, Gsub(F), is spontaneously broken chiral global symmetry. We classify the interesting cases when family symmetry can result in an automatic Peccei-Quinn symmetry U(1)sub(PQ) and thus provide a solution to the strong CP problem. The result disfavors having two or four families. For more than four families, U(1)sub(PQ) is in general automatic. In the case of three families, a unique Higgs sector allows U(1)sub(PQ) in the simplest case of Gsub(F)=[SU(3)] 3 . Cosmological consideration also puts strong constraint on the number of families. For Gsub(F)=[SU(N)] 3 cosmology singles out the three-family (N=3) case as a unique solution if there are three light neutrinos. Possible implication of decoupling theorem as applied to family symmetry breaking is also discussed. (orig.)
Algebraic structure of chiral anomalies
International Nuclear Information System (INIS)
Stora, R.
1985-09-01
I will describe first the algebraic aspects of chiral anomalies, exercising however due care about the topological delicacies. I will illustrate the structure and methods in the context of gauge anomalies and will eventually make contact with results obtained from index theory. I will go into two sorts of generalizations: on the one hand, generalizing the algebraic set up yields e.g. gravitational and mixed gauge anomalies, supersymmetric gauge anomalies, anomalies in supergravity theories; on the other hand most constructions applied to the cohomologies which characterize anomalies easily extend to higher cohomologies. Section II is devoted to a description of the general set up as it applies to gauge anomalies. Section III deals with a number of algebraic set ups which characterize more general types of anomalies: gravitational and mixed gauge anomalies, supersymmetric gauge anomalies, anomalies in supergravity theories. It also includes brief remarks on σ models and a reminder on the full BRST algebra of quantized gauge theories
Biaxiality of chiral liquid crystals
International Nuclear Information System (INIS)
Longa, L.; Trebin, H.R.; Fink, W.
1993-10-01
Using extended deGennes-Ginzburg-Landau free energy expansion in terms of the anisotropic part of the dielectric tensor field Q αβ (χ) a connection between the phase biaxiality and the stability of various chiral liquid crystalline phases is studied. In particular the cholesteric phase, the cubic Blue Phases and the phases characterized by an icosahedral space group symmetry are analysed in detail. Also a general question concerning the applicability of the mean-field approximation in describing the chiral phases is addressed. By an extensive study of the model over a wide range of the parameters a new class of phenomena, not present in the original deGennes-Ginzburg-Landau model, has been found. These include: a) re-entrant phase transitions between the cholesteric and the cubic blue phases and b) the existence of distinct phases of the same symmetry but of different biaxialities. The phase biaxiality serves here as an extra scalar order parameter. Furthermore, it has been shown that due to the presence of the competing bulk terms in the free energy, the stable phases may acquire a large degree of biaxiality, also in liquid crystalline materials composed of effectively uniaxial molecules. A study of icosahedral space group symmetries gives a partial answer to the question as to whether an icosahedral quasicrystalline liquid could be stabilized in liquid crystals. Although, in general, the stability of icosahedral structures could be enhanced by the extra terms in the free energy no absolutely stable icosahedral phase has been found. (author). 16 refs, 3 figs, 1 tab
Symmetry properties of chiral carbon nanotubes
International Nuclear Information System (INIS)
Jishi, R.A.; Venkataraman, L.; Dresselhaus, M.S.; Dresselhaus, G.
1995-01-01
The method of zone folding is applied to the calculation of the phonon mode frequencies in carbon nanotubules. The Raman and infrared-active mode frequencies are determined for nanotubules of different diameters and chiralities
Parity doublers in chiral potential quark models
International Nuclear Information System (INIS)
Kalashnikova, Yu. S.; Nefediev, A. V.; Ribeiro, J. E. F. T.
2007-01-01
The effect of spontaneous breaking of chiral symmetry over the spectrum of highly excited hadrons is addressed in the framework of a microscopic chiral potential quark model (Generalised Nambu-Jona-Lasinio model) with a vectorial instantaneous quark kernel of a generic form. A heavy-light quark-antiquark bound system is considered, as an example, and the Lorentz nature of the effective light-quark potential is identified to be a pure Lorentz-scalar, for low-lying states in the spectrum, and to become a pure spatial Lorentz vector, for highly excited states. Consequently, the splitting between the partners in chiral doublets is demonstrated to decrease fast in the upper part of the spectrum so that neighboring states of an opposite parity become almost degenerate. A detailed microscopic picture of such a 'chiral symmetry restoration' in the spectrum of highly excited hadrons is drawn and the corresponding scale of restoration is estimated
Chiral Selectivity as a Bridge to Homochirality
Burton, A. S.; Berger, E. L.
2017-07-01
We investigate the transition from racemic, abiotic chemistry to homochiral polymers used in proteins; exploring the polymerization behavior of chiral amino acids to determine if they show a preference for homochiral or heterochiral polymerization.
Functional chiral hydrogen-bonded assemblies
Mateos timoneda, Miguel
2005-01-01
In this thesis different aspects of functional hydrogen-bonded (double and tetrarosette) assemblies are described. The functions were inspired by naturally occurring mechanisms such as molecular recognition, supramolecular chirality and its origin, and biostrategies for the correct folding of
Chiral Pesticide Pharmacokinetics: A Range of Values
Approximately 30% of pesticides are chiral and used as mixtures of two or more stereoisomers. In biological systems, these stereoisomers can exhibit significantly different pharmacokinetics (absorption, distribution, metabolism, and elimination). In spite of these differences, th...
Chiral dynamics with (non)strange quarks
International Nuclear Information System (INIS)
Kubis, Bastian; Meißner, Ulf-G.
2017-01-01
We review the results and achievements of the project B.3. Topics addressed include pion photoproduction off the proton and off deuterium, three-flavor chiral perturbation theory studies, chiral symmetry tests in Goldstone boson decays, the development of unitarized chiral perturbation theory to next-to-leading order, the two-pole structure of the Λ(1405), the dynamical generation of the lowest S_1_1 resonances, the theory of hadronic atoms and its application to various systems, precision studies in light-meson decays based on dispersion theory, the Roy–Steiner analysis of pion–nucleon scattering, a high-precision extraction of the elusive pion–nucleon σ-term, and aspects of chiral dynamics in few-nucleon systems.
Chiral dynamics with (non)strange quarks
Kubis, Bastian; Meißner, Ulf-G.
2017-01-01
We review the results and achievements of the project B.3. Topics addressed include pion photoproduction off the proton and off deuterium, three-flavor chiral perturbation theory studies, chiral symmetry tests in Goldstone boson decays, the development of unitarized chiral perturbation theory to next-to-leading order, the two-pole structure of the Λ(1405), the dynamical generation of the lowest S11 resonances, the theory of hadronic atoms and its application to various systems, precision studies in light-meson decays based on dispersion theory, the Roy-Steiner analysis of pion-nucleon scattering, a high-precision extraction of the elusive pion-nucleon σ-term, and aspects of chiral dynamics in few-nucleon systems.
Chiral unitary theory: Application to nuclear problems
Indian Academy of Sciences (India)
Chiral unitary theory: Application to nuclear problems ... Physics Department, Nara Women University, Nara, Japan. 5 ... RCNP, Osaka University, Osaka, Japan ...... We acknowledge partial financial support from the DGICYT under contract ...
Unified Chiral models of mesons and baryons
International Nuclear Information System (INIS)
Mendez-Galain, R.; Ripka, G.
1990-01-01
Unified Chiral models of mesons and baryons are presented. Emphasis is placed on the underlying quark structure of hadrons including the Skyrmion. The Nambu Jona-Lasinio model with vector mesons is discussed
Quark matter in a chiral chromodielectric model
International Nuclear Information System (INIS)
Broniowski, W.; Kutschera, M.; Cibej, M.; Rosina, M.
1989-03-01
Zero and finite temperature quark matter is studied in a chiral chromodielectric model with quark, meson and chromodielectric degrees of freedom. Mean field approximation is used. Two cases are considered: two-flavor and three-flavor quark matter. It is found that at sufficiently low densities and temperatures the system is in a chirally broken phase, with quarks acquiring effective masses of the order of 100 MeV. At higher densities and temperatures a chiral phase transition occurs and the quarks become massless. A comparison to traditional nuclear physics suggests that the chirally broken phase with massive quark gas may be the ground state of matter at densities of the order of a few nuclear saturation densities. 24 refs., 5 figs. (author)
Chiral symmetry breaking and confinement - solutions of relativistic wave equations
International Nuclear Information System (INIS)
Murugesan, P.
1983-01-01
In this thesis, an attempt is made to explore the question whether confinement automatically leads to chiral symmetry breaking. While it should be accepted that chiral symmetry breaking manifests in nature in the absence of scalar partners of pseudoscalar mesons, it does not necessarily follow that confinement should lead to chiral symmetry breaking. If chiral conserving forces give rise to observed spectrum of hadrons, then the conjuncture that confinement is responsible for chiral symmetry breaking is not valid. The method employed to answer the question whether confinement leads to chiral symmetry breaking or not is to solve relativistic wave equations by introducing chiral conserving as well as chiral breaking confining potentials and compare the results with experimental observations. It is concluded that even though chiral symmetry is broken in nature, confinement of quarks need not be the cause of it
Lattice quantum chromodynamics with approximately chiral fermions
Energy Technology Data Exchange (ETDEWEB)
Hierl, Dieter
2008-05-15
In this work we present Lattice QCD results obtained by approximately chiral fermions. We use the CI fermions in the quenched approximation to investigate the excited baryon spectrum and to search for the {theta}{sup +} pentaquark on the lattice. Furthermore we developed an algorithm for dynamical simulations using the FP action. Using FP fermions we calculate some LECs of chiral perturbation theory applying the epsilon expansion. (orig.)
Analytic progress on exact lattice chiral symmetry
International Nuclear Information System (INIS)
Kikukawa, Y.
2002-01-01
Theoretical issues of exact chiral symmetry on the lattice are discussed and related recent works are reviewed. For chiral theories, the construction with exact gauge invariance is reconsidered from the point of view of domain wall fermion. The issue in the construction of electroweak theory is also discussed. For vector-like theories, we discuss unitarity (positivity), Hamiltonian approach, and several generalizations of the Ginsparg-Wilson relation (algebraic and odd-dimensional)
Quantum chromodynamics, chiral symmetry and bag models
International Nuclear Information System (INIS)
Soyeur, M.
1983-08-01
This course deals with the following subjects: quarks; quantum chromodynamics (the classical Lagrangian of QCD, quark masses, the classical equations of motion of QCD, general properties, lattices); chiral symmetry (massless free Dirac theory, realizations, the σ-model); the M.I.T. bag model (basic assumptions and equations of motion, spherical cavity approximation, properties of hadrons); the chiral bag models (basic assumptions, the cloudy bag model, the little bag model); non-topological soliton bag models
On the covariantization of the Chiral constraints
International Nuclear Information System (INIS)
Wotzasek, Clovis; Abreu, E.M.C. de; Neves, C.
1994-01-01
We show that a complete covariantization of the chiral constraint in the Floreanini-Jackiw necessitates an infinite number of auxiliary Wess-Zumino fields otherwise the covariantization is only partial and unable to remove the nonlocality in the chiral boson operator. We comment on recent works that claim to obtain covariantization through the use of Batalin-Fradklin-Tyutin method, that uses just one Wess-Zumino field. (author)
Biocatalytic Synthesis of Chiral Pharmaceutical Intermediates
Directory of Open Access Journals (Sweden)
Ramesh N. Patel
2004-01-01
Full Text Available The production of single enantiomers of drug intermediates has become increasingly important in the pharmaceutical industry. Chiral intermediates and fine chemicals are in high demand from both the pharmaceutical and agrochemical industries for the preparation of bulk drug substances and agricultural products. The enormous potential of microorganisms and enzymes for the transformation of synthetic chemicals with high chemo-, regio- and enantioselectivities has been demonstrated. In this article, biocatalytic processes are described for the synthesis of chiral pharmaceutical intermediates.
Lattice quantum chromodynamics with approximately chiral fermions
International Nuclear Information System (INIS)
Hierl, Dieter
2008-05-01
In this work we present Lattice QCD results obtained by approximately chiral fermions. We use the CI fermions in the quenched approximation to investigate the excited baryon spectrum and to search for the Θ + pentaquark on the lattice. Furthermore we developed an algorithm for dynamical simulations using the FP action. Using FP fermions we calculate some LECs of chiral perturbation theory applying the epsilon expansion. (orig.)
Chiral bags, skyrmions and quarks in nuclei
International Nuclear Information System (INIS)
Rho, M.
1984-09-01
Recent developments on an intriguing connection between the quark-bag description of the baryons (nucleons in particular) and the Skyrmion model are discussed in terms of the constraints coming from chiral anomalies. Topics treated are the leaking baryon charge, axial charge and energy density; the role of chiral anomalies; the role of Skyrme's quartic term and the connection to the meson degrees of freedom; and finally some qualitative implications in nuclei. The presentation is purposely descriptive and intuitive instead of mathematically precise
Bag model with broken chiral symmetry
International Nuclear Information System (INIS)
Efrosinin, V.P.; Zaikin, D.A.
1986-01-01
A variant of the bag model in which chiral symmetry is broken and which provides a description of all the experimental data on the light hadrons, including the pion, is discussed. The pion and kaon decay constants are calculated in this model. The problem of taking into account the center-of-mass motion in bag models and the boundary conditions in the bag model with broken chiral symmetry are also discussed
Symmetries of Ginsparg-Wilson chiral fermions
International Nuclear Information System (INIS)
Mandula, Jeffrey E.
2009-01-01
The group structure of the variant chiral symmetry discovered by Luescher in the Ginsparg-Wilson description of lattice chiral fermions is analyzed. It is shown that the group contains an infinite number of linearly independent symmetry generators, and the Lie algebra is given explicitly. CP is an automorphism of this extended chiral group, and the CP transformation properties of the symmetry generators are found. The group has an infinite-parameter invariant subgroup, and the factor group, whose elements are its cosets, is isomorphic to the continuum chiral symmetry group. Features of the currents associated with these symmetries are discussed, including the fact that some different, noncommuting symmetry generators lead to the same Noether current. These are universal features of lattice chiral fermions based on the Ginsparg-Wilson relation; they occur in the overlap, domain-wall, and perfect-action formulations. In a solvable example, free overlap fermions, these noncanonical elements of lattice chiral symmetry are related to complex energy singularities that violate reflection positivity and impede continuation to Minkowski space.
Chirality and chiroptical properties of amyloid fibrils.
Dzwolak, Wojciech
2014-09-01
Chirality of amyloid fibrils-linear beta-sheet-rich aggregates of misfolded protein chains-often manifests in morphological traits such as helical twist visible in atomic force microscopy and in chiroptical properties accessible to vibrational circular dichroism (VCD). According to recent studies the relationship between molecular chirality of polypeptide building blocks and superstructural chirality of amyloid fibrils may be more intricate and less deterministic than previously assumed. Several puzzling experimental findings have put into question earlier intuitive ideas on: 1) the bottom-up chirality transfer upon amyloidogenic self-assembly, and 2) the structural origins of chiroptical properties of protein aggregates. For example, removal of a single amino acid residue from an amyloidogenic all-L peptide was shown to reverse handedness of fibrils. On the other hand, certain types of amyloid aggregates revealed surprisingly strong VCD spectra with the sign and shape dependent on the conditions of fibrillation. Hence, microscopic and chiroptical studies have highlighted chirality as one more aspect of polymorphism of amyloid fibrils. This brief review is intended to outline the current state of research on amyloid-like fibrils from the perspective of their structural and superstructural chirality and chiroptical properties. © 2014 Wiley Periodicals, Inc.
Illuminating the chirality of Weyl fermions
Ma, Qiong; Xu, Su-Yang; Chan, Ching-Kit; Zhang, Cheng-Long; Chang, Guoqing; Lin, Hsin; Jia, Shuang; Lee, Patrick; Gedik, Nuh; Jarillo-Herrero, Pablo
In particle physics, Weyl fermions (WF) are elementary particles that travel at the speed of light and have a definite chirality. In condensed matter, it has been recently realized that WFs can arise as magnetic monopoles in the momentum space of a novel topological metal, the Weyl semimetal (WSM). Their chirality, given by the sign of the monopole charge, is the defining property of a WSM, since it directly serves as the topological number and gives rise to exotic properties such as Fermi arcs and the chiral anomaly. Moreover, the two chiralities, analogous to the two valleys in 2D materials, lead to a new degree of freedom in a 3D crystal, suggesting novel pathways to store and carry information. By shining circularly polarized light on the WSM TaAs, we illuminate the chirality of the WFs and achieve an electrical current that is highly controllable based on the WFs' chirality. Our results open up a wide range of new possibilities for experimentally studying and controlling the WFs and their associated quantum anomalies by optical and electrical means, which suggest the exciting prospect of ``Weyltronics''.
Molecular modeling of nucleic Acid structure: electrostatics and solvation.
Bergonzo, Christina; Galindo-Murillo, Rodrigo; Cheatham, Thomas E
2014-12-19
This unit presents an overview of computer simulation techniques as applied to nucleic acid systems, ranging from simple in vacuo molecular modeling techniques to more complete all-atom molecular dynamics treatments that include an explicit representation of the environment. The third in a series of four units, this unit focuses on critical issues in solvation and the treatment of electrostatics. UNITS 7.5 & 7.8 introduced the modeling of nucleic acid structure at the molecular level. This included a discussion of how to generate an initial model, how to evaluate the utility or reliability of a given model, and ultimately how to manipulate this model to better understand its structure, dynamics, and interactions. Subject to an appropriate representation of the energy, such as a specifically parameterized empirical force field, the techniques of minimization and Monte Carlo simulation, as well as molecular dynamics (MD) methods, were introduced as a way of sampling conformational space for a better understanding of the relevance of a given model. This discussion highlighted the major limitations with modeling in general. When sampling conformational space effectively, difficult issues are encountered, such as multiple minima or conformational sampling problems, and accurately representing the underlying energy of interaction. In order to provide a realistic model of the underlying energetics for nucleic acids in their native environments, it is crucial to include some representation of solvation (by water) and also to properly treat the electrostatic interactions. These subjects are discussed in detail in this unit. Copyright © 2014 John Wiley & Sons, Inc.
International Nuclear Information System (INIS)
Shen Kun; Qiu Zhongping
1993-01-01
Chiral Ward-Takahashi identities at finite temperature are derived in (2+1) dimensional chiral Gross-Neveu model. In terms of these identities, fermion mass generation and the mass spectra of bound states are investigate at finite temperature. Taking the fermion mass as an order parameter, the authors discuss the phase structure and chiral phase transition and obtain the critical temperature
Magnetoelectronic properties of chiral carbon nanotubes and tori
International Nuclear Information System (INIS)
Shyu, F L; Tsai, C C; Lee, C H; Lin, M F
2006-01-01
Magnetoelectronic properties of chiral carbon nanotubes and toroids are studied for any magnetic field. They are sensitive to the changes in the magnitude and the direction of the magnetic field, as well as the chirality. The important differences between chiral and achiral carbon nanotubes include band symmetry, band curvature, band crossing, band-edge state, state degeneracy, band spacing, energy gap, and semiconductor-metal transition. Carbon tori also exhibit the strong chirality dependence on the field modulation of discrete states. Chiral carbon tori might differ from chiral carbon nanotubes in energy-gap modulation, density of states, and state degeneracy
Witte, van de P.; Neuteboom, E.E.; Brehmer, M.; Lub, Johan
1999-01-01
A method for the production of polarization sensitive recordings in liquid crystalline polymers is presented. The system is based on local modification of the twist angle of chiral nematic polymer films. The twist angle of the polymer film is varied by modifying the chemical structure of the chiral
International Nuclear Information System (INIS)
Guo Zhen; Liu Xianbin; Ng, Siu-Choon; Chen Yuan; Yang Yanhui; Du Yu
2010-01-01
Chiral porous materials have attracted burgeoning attention on account of their potential applications in many areas, such as enantioseparation, chiral catalysis, chemical sensors and drug delivery. In this report, chiral mesoporous silica (CMS) materials with various pore sizes and structures were prepared using conventional achiral templates (other than chiral surfactant) and a chiral cobalt complex as co-template. The synthesized CMS materials were characterized by x-ray diffraction, nitrogen physisorption, scanning electron microscope and transmission electron microscope. These CMS materials, as carriers, were demonstrated to be able to control the enantioselective release of a representative chiral drug (metoprolol). The release kinetics, as modeled by the power law equation, suggested that the release profiles of metoprolol were remarkably dependent on the pore diameter and pore structure of CMS materials. More importantly, R- and S-enantiomers of metoprolol exhibited different release kinetics on CMS compared to the corresponding achiral mesoporous silica (ACMS), attributable to the existence of local chirality on the pore wall surface of CMS materials. The chirality of CMS materials on a molecular level was further substantiated by vibrational circular dichroism measurements.
Sensitive criterion for chirality; Chiral doublet bands in 104Rh59
International Nuclear Information System (INIS)
Koike, T.; Starosta, K.; Vaman, C.; Ahn, T.; Fossan, D.B.; Clark, R.M.; Cromaz, M.; Lee, I.Y.; Macchiavelli, A.O.
2003-01-01
A particle plus triaxial rotor model was applied to odd-odd nuclei in the A ∼ 130 region in order to study the unique parity πh11/2xνh11/2 rotational bands. With maximum triaxiality assumed and the intermediate axis chosen as the quantization axis for the model calculations, the two lowest energy eigenstates of a given spin have chiral properties. The independence of the quantity S(I) on spin can be used as a new criterion for chirality. In addition, a diminishing staggering amplitude of S(I) with increasing spin implies triaxiality in neighboring odd-A nuclei. Chiral quartet bases were constructed specifically to examine electromagnetic properties for chiral structures. A set of selection rules unique to chirality was derived. Doublet bands built on the πg9/2xνh11/2 configuration have been discovered in odd-odd 104Rh using the 96Zr(11B, 3n) reaction. Based on the discussed criteria for chirality, it is concluded that the doublet bands observed in 104Rh exhibit characteristic chiral properties suggesting a new region of chirality around A ∼110. In addition, magnetic moment measurements have been performed to test the πh11/2xνh11/2 configuration in 128Cs and the πg9/2xνh11/2 configuration in 104Rh
Energy Technology Data Exchange (ETDEWEB)
Guo Zhen; Liu Xianbin; Ng, Siu-Choon; Chen Yuan; Yang Yanhui [School of Chemical and Biomedical Engineering, Nanyang Technological University, Singapore 637459 (Singapore); Du Yu, E-mail: du_yu@jlu.edu.cn, E-mail: yhyang@ntu.edu.sg [College of Electronic Science and Engineering, Jilin University, Changchun 130012 (China)
2010-04-23
Chiral porous materials have attracted burgeoning attention on account of their potential applications in many areas, such as enantioseparation, chiral catalysis, chemical sensors and drug delivery. In this report, chiral mesoporous silica (CMS) materials with various pore sizes and structures were prepared using conventional achiral templates (other than chiral surfactant) and a chiral cobalt complex as co-template. The synthesized CMS materials were characterized by x-ray diffraction, nitrogen physisorption, scanning electron microscope and transmission electron microscope. These CMS materials, as carriers, were demonstrated to be able to control the enantioselective release of a representative chiral drug (metoprolol). The release kinetics, as modeled by the power law equation, suggested that the release profiles of metoprolol were remarkably dependent on the pore diameter and pore structure of CMS materials. More importantly, R- and S-enantiomers of metoprolol exhibited different release kinetics on CMS compared to the corresponding achiral mesoporous silica (ACMS), attributable to the existence of local chirality on the pore wall surface of CMS materials. The chirality of CMS materials on a molecular level was further substantiated by vibrational circular dichroism measurements.
Maeda, Katsuhiro; Yashima, Eiji
2017-08-01
Construction of predominantly one-handed helical polyacetylenes with a desired helix sense utilizing noncovalent chiral interactions with nonracemic chiral guest compounds based on a supramolecular approach is described. As with the conventional dynamic helical polymers possessing optically active pendant groups covalently bonded to the polymer chains, this noncovalent helicity induction system can show significant chiral amplification phenomena, in which the chiral information of the nonracemic guests can transfer with high cooperativity through noncovalent bonding interactions to induce an almost single-handed helical conformation in the polymer backbone. An intriguing "memory effect" of the induced macromolecular helicity is observed for some polyacetylenes, which means that the helical conformations induced in dynamic helical polyacetylene can be transformed into metastable static ones by tuning their helix-inversion barriers. Potential applications of helical polyacetylenes with controlled helix sense constructed by the "noncovalent helicity induction and/or memory effect" as chiral materials are also described.
Cell Chirality Drives Left-Right Asymmetric Morphogenesis.
Inaki, Mikiko; Sasamura, Takeshi; Matsuno, Kenji
2018-01-01
Most macromolecules found in cells are chiral, meaning that they cannot be superimposed onto their mirror image. However, cells themselves can also be chiral, a subject that has received little attention until very recently. In our studies on the mechanisms of left-right (LR) asymmetric development in Drosophila , we discovered that cells can have an intrinsic chirality to their structure, and that this "cell chirality" is generally responsible for the LR asymmetric development of certain organs in this species. The actin cytoskeleton plays important roles in the formation of cell chirality. In addition, Myosin31DF ( Myo31DF ), which encodes Drosophila Myosin ID, was identified as a molecular switch for cell chirality. In other invertebrate species, including snails and Caenorhabditis elegans , chirality of the blastomeres, another type of cell chirality, determines the LR asymmetry of structures in the body. Thus, chirality at the cellular level may broadly contribute to LR asymmetric development in various invertebrate species. Recently, cell chirality was also reported for various vertebrate cultured cells, and studies suggested that cell chirality is evolutionarily conserved, including the essential role of the actin cytoskeleton. Although the biological roles of cell chirality in vertebrates remain unknown, it may control LR asymmetric development or other morphogenetic events. The investigation of cell chirality has just begun, and this new field should provide valuable new insights in biology and medicine.
Symmetry, structure, and dynamics of monoaxial chiral magnets
International Nuclear Information System (INIS)
Togawa, Yoshihiko; Kousaka, Yusuke; Inoue, Katsuya; Kishine, Jun-ichiro
2016-01-01
Nontrivial spin orders with magnetic chirality emerge in a particular class of magnetic materials with structural chirality, which are frequently referred to as chiral magnets. Various interesting physical properties are expected to be induced in chiral magnets through the coupling of chiral magnetic orders with conduction electrons and electromagnetic fields. One promising candidate for achieving these couplings is a chiral spin soliton lattice. Here, we review recent experimental observations mainly carried out on the monoaxial chiral magnetic crystal CrNb_3S_6 via magnetic imaging using electron, neutron, and X-ray beams and magnetoresistance measurements, together with the strategy for synthesizing chiral magnetic materials and underlying theoretical backgrounds. The chiral soliton lattice appears under a magnetic field perpendicular to the chiral helical axis and is very robust and stable with phase coherence on a macroscopic length scale. The tunable and topological nature of the chiral soliton lattice gives rise to nontrivial physical properties. Indeed, it is demonstrated that the interlayer magnetoresistance scales to the soliton density, which plays an essential role as an order parameter in chiral soliton lattice formation, and becomes quantized with the reduction of the system size. These interesting features arising from macroscopic phase coherence unique to the chiral soliton lattice will lead to the exploration of routes to a new paradigm for applications in spin electronics using spin phase coherence. (author)
Selectivity in capillary electrophoresis: application to chiral separations with cyclodextrins.
Lelièvre, F; Gareil, P; Jardy, A
1997-02-01
In order to accurately evaluate the performances of any electrolyte medium, a clear concept of selectivity in capillary electrophoresis and related electroseparation techniques is proposed. Selectivity is defined as the ratio of the affinity factors of both analytes for a separating agent (phase, pseudophase, or complexing agent present in the background electrolyte). When in the presence of a complexing agent and if only 1:1 complexation occurs, selectivity corresponds to the ratio of the apparent binding constants and is independent of the concentration of the complexing agent. This concept is illustrated through the separations of neutral and anionic enantiomers in the presence of a cationic cyclodextrin, the mono(6-amino-6-deoxy)-β-cyclodextrin, as a chiral complexing agent. The values obtained for different pairs of enantiomers are discussed with regard to the functional groups that distinguish them. When the analytes have the same mobilities in free solution and in their complexed form, then the resolution equation developed in micellar electrokinetic chromatography may be applied and optimum conditions (affinity factors, chiral agent concentration) can be predicted.
Chirality conservation in the lattice gauge theory
International Nuclear Information System (INIS)
Peskin, M.E.
1978-01-01
The derivation of conservation laws corresponding to chiral invariance in quantum field theories of interacting quarks and gluons are studied. In particular there is interest in observing how these conservation laws are constrained by the requirement that the field theory be locally gauge invariant. To examine this question, a manifestly gauge-invariant definition of local operators in a quantum field theory is introduced, a definition which relies in an essential way on the use of the formulation of gauge fields on a lattice due to Wilson and Polyakov to regulate ultraviolet divergences. The conceptual basis of the formalism is set out and applied to a long-standing puzzle in the phenomenology of quark-gluon theories: the fact that elementary particle interactions reflect the conservation of isospin-carrying chiral currents but not of the isospin-singlet chiral current. It is well known that the equation for the isospin-singlet current contains an extra term, the operator F/sub mu neu/F/sup mu neu/, not present in the other chirality conservation laws; however, this term conventionally has the form of a total divergence and so still allows the definition of a conserved chiral current. It is found that, when the effects of maintaining gauge invariance are properly taken into account, the structure of this operator is altered by renormalization effects, so that it provides an explicit breaking of the unwanted chiral invariance. The relation between this argument, based on renormaliztion, is traced to a set of more heuristic arguments based on gauge field topology given by 't Hooft; it is shown that the discussion provides a validation, through short-distance analysis, of the picture 'Hooft has proposed. The formal derivation of conservation laws for chiral currents are set out in detail
Chiral properties of baryon interpolating fields
International Nuclear Information System (INIS)
Nagata, Keitaro; Hosaka, Atsushi; Dmitrasinovic, V.
2008-01-01
We study the chiral transformation properties of all possible local (non-derivative) interpolating field operators for baryons consisting of three quarks with two flavors, assuming good isospin symmetry. We derive and use the relations/identities among the baryon operators with identical quantum numbers that follow from the combined color, Dirac and isospin Fierz transformations. These relations reduce the number of independent baryon operators with any given spin and isospin. The Fierz identities also effectively restrict the allowed baryon chiral multiplets. It turns out that the non-derivative baryons' chiral multiplets have the same dimensionality as their Lorentz representations. For the two independent nucleon operators the only permissible chiral multiplet is the fundamental one, ((1)/(2),0)+(0,(1)/(2)). For the Δ, admissible Lorentz representations are (1,(1)/(2))+((1)/(2),1) and ((3)/(2),0)+(0,(3)/(2)). In the case of the (1,(1)/(2))+((1)/(2),1) chiral multiplet, the I(J)=(3)/(2)((3)/(2)) Δ field has one I(J)=(1)/(2)((3)/(2)) chiral partner; otherwise it has none. We also consider the Abelian (U A (1)) chiral transformation properties of the fields and show that each baryon comes in two varieties: (1) with Abelian axial charge +3; and (2) with Abelian axial charge -1. In case of the nucleon these are the two Ioffe fields; in case of the Δ, the (1,(1)/(2))+((1)/(2),1) multiplet has an Abelian axial charge -1 and the ((3)/(2),0)+(0,(3)/(2)) multiplet has an Abelian axial charge +3. (orig.)
Chiral dynamics and peripheral transverse densities
Energy Technology Data Exchange (ETDEWEB)
Granados, Carlos G. [Uppsala University (Sweden); Weiss, Christian [JLAB, Newport News, VA (United States)
2014-01-01
In the partonic (or light-front) description of relativistic systems the electromagnetic form factors are expressed in terms of frame-independent charge and magnetization densities in transverse space. This formulation allows one to identify the chiral components of nucleon structure as the peripheral densities at transverse distances b = O(M{sub {pi}}{sup -1}) and compute them in a parametrically controlled manner. A dispersion relation connects the large-distance behavior of the transverse charge and magnetization densities to the spectral functions of the Dirac and Pauli form factors near the two--pion threshold at timelike t = 4 M{ sub {pi}}{sup 2}, which can be computed in relativistic chiral effective field theory. Using the leading-order approximation we (a) derive the asymptotic behavior (Yukawa tail) of the isovector transverse densities in the "chiral" region b = O(M{sub {pi}}{sup -1}) and the "molecular" region b = O(M{sub N}{sup 2}/M{sub {pi}}{sup 3}); (b) perform the heavy-baryon expansion of the transverse densities; (c) explain the relative magnitude of the peripheral charge and magnetization densities in a simple mechanical picture; (d) include Delta isobar intermediate states and study the peripheral transverse densities in the large-N{ sub c} limit of QCD; (e) quantify the region of transverse distances where the chiral components of the densities are numerically dominant; (f) calculate the chiral divergences of the b{sup 2}-weighted moments of the isovector transverse densities (charge and anomalous magnetic radii) in the limit M{sub {pi}} -> 0 and determine their spatial support. Our approach provides a concise formulation of the spatial structure of the nucleon's chiral component and offers new insights into basic properties of the chiral expansion. It relates the information extracted from low-t elastic form factors to the generalized parton distributions probed in peripheral high-energy scattering processes.
International Nuclear Information System (INIS)
Timar, J.; Nyako, B.M.; Berek, G.; Gal, J.; Kalinka, G.; Krasznahorkay, A.; Molnar, J.; Zolnai, L.
2007-01-01
Complete text of publication follows. The existence of nuclear chirality is one of the most intriguing questions of contemporary high-spin nuclear structure studies. Rotational doublet-band candidates for chiral structures have been observed mostly in two regions of the nuclear chart: around 134 Pr, and around 104 Rh. In this second region chirality in the Rh isotopes are rather well studied, chiral doubling have also been observed in 100 Tc, however, results obtained for chirality in the studied Ag nuclei ( 105 Ag and 106 Ag) look rather contradictory. Thus, it is interesting to study these doublet bands in the nearby higher-mass Ag nuclei. In order to search for a chiral-candidate partner band to the yrast πg 9/2 v(h 11/2 ) 2 band in 109 Ag, high-spin states of this nucleus have been studied using the 96 Zr( 18 O,p4n) reaction. The experiment was performed at iThemba LABS using 8 Clover detectors of the AFRODITE array and the DIAMANT charged-particle array to detect the γ-rays and the charged particles, respectively. Altogether ∼140 million γγ-coincidence events were collected. Approximately 10 million events of them correspond to the reaction channel producing 109 Ag. No chiral candidate partner band has been found to the πg 9/2 v(h 11/2 ) 2 band with this statistics, however, the level scheme could be extended by several new levels and γ-transitions. A preliminary level scheme of 109 Ag obtained from the ongoing data analysis is shown in Fig. 1
Chirality, nongauge couplings and compositeness
International Nuclear Information System (INIS)
Suzuki, Mahiko
1985-01-01
We study from a phenomenological viewpoint what constraints exist on a possible scale of compositeness for W, Z, leptons, and quarks. A few critical arguments are presented about excited fermions and spinless partners of W and Z. It is argued that irrespective of a compositeness scale, the coupling of an excited fermion to a ground state light fermion is likely to be maximally parity violating. Besides chirality breaking interactions of light fermions, gauge noninvariant, dimensionless, unrenormalizable couplings are specially interesting in many classes of composite theories. The deviation of the W magnetic moment from the standard theory (g = 2) is such an example. We relate the ''g-2'' of W to a compositeness scale through an unitarity argument and make a guess on its effect on the muon g-2 for a given compositeness scale. The present experimental data on the W-Z mass ratio is already accurate enough to indicate that if a compositeness scale is larger than 0(1 TeV), gauge noninvariant couplings of W and Z should be negligibly small and a composite theory is hardly distinguishable from an elementary particle theory at the electroweak energy scale (≅ 250 GeV). However, a compositeness scale close to the electroweak scale can not be ruled out for W and Z at present. (author)
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Selective solvation extraction of gold from alkaline cyanide solution by alkyl phosphorus esters
Energy Technology Data Exchange (ETDEWEB)
Miller, J.D.; Wan, R.Y.; Mooiman, M.B.; Sibrell, P.L.
1987-01-01
Research efforts have shown that solvation extraction of gold from alkaline cyanide solution is possible by alkyl phosphorus esters. Both tributyl phosphate (TBP) and dibutyl butyl phosphonate (DBBP) appear to be effective extractants for gold and exhibit high loading capacities exceeding 30 gpl. Selective solvation extraction of gold from alkaline cyanide solution can be achieved with selectivity factors relative to other cyanoanions as high as 1000 under certain circumstances. Variables influencing the selectivity such as ionic strength, temperature, and extractant structure, are discussed in terms of the extraction chemistry, which seems to involve the solvation of a M dot, dot, dot Au(CN)2 ion pair.
Solvation of ions in the gas-phase: a molecular dynamics simulation
Cabarcos, Orlando M.; Lisy, James M.
1996-07-01
Molecular dynamics simulations have been performed on the collision between a cesium ion and a cluster of twenty methanol molecules. This process, generating a solvated ion, was studied over a range (1 to 25 eV) of eight collision energies. Preliminary analysis of this gas phase solvation has included the distribution of final ion cluster sizes, fragmentation patterns, solvation timescales and energetics. Two distinct patterns have emerged: a ballistic penetration of the neutral cluster at the higher collision energies and an evaporative evolution of the cluster ion at lower collision energies.
Solvation of graphite oxide in water-methanol binary polar solvents
Energy Technology Data Exchange (ETDEWEB)
You, Shujie; Yu, Junchun; Sundqvist, Bertil; Talyzin, Alexandr V. [Department of Physics, Umeaa University, SE-901 87 Umeaa (Sweden)
2012-12-15
The phase transition between two solvated phases was studied by DSC for graphite oxide (GO) powders immersed in water-methanol mixtures of various compositions. GO forms solid solvates with two different compositions when immersed in methanol. Reversible phase transition between two solvate states due to insertion/desertion of methanol monolayer occurs upon temperature variations. The temperature point and the enthalpy ({Delta}H) of the phase transition are maximal for pure methanol and decrease linearly with increase of water fraction up to 30%. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)
Bakhshiev, N G; Kiselev, M B
1991-09-01
The influence of selective nonspecific solvation on the fluorescence spectra of three substitutedN-methylphthalimides in a binary solvent system consisting of a nonpolar (n-heptane) and a polar (pyridine) component has been studied under conditions close to dielectric saturation. The substantially nonlinearity of the effect is confirmation that the spectral shifts of fluorescence bands depend on the number of polar solvent molecules involved in solvating the dye molecule. The measured fluorescence spectral shifts determined by substituting one nonpolar solvent molecula with a polar one in the proximity of the dye molecule agree quantitatively with the forecasts of the previously proposed semiempirical theory which describes this nonlinear solvation phenomenon.
A web site for calculating the degree of chirality.
Zayit, Amir; Pinsky, Mark; Elgavi, Hadassah; Dryzun, Chaim; Avnir, David
2011-01-01
The web site, http://www.csm.huji.ac.il/, uses the Continuous Chirality Measure to evaluate quantitatively the degree of chirality of a molecule, a structure, a fragment. The value of this measure ranges from zero, the molecule is achiral, to higher values (the upper limit is 100); the higher the chirality value, the more chiral the molecule is. The measure is based on the distance between the chiral molecule and the nearest structure that is achiral. Questions such as the following can be addressed: by how much is one molecule more chiral than the other? how does chirality change along conformational motions? is there a correlation between chirality and enantioselectivity in a series of molecules? Both elementary and advanced features are offered. Related calculation options are the symmetry measures and shape measures. Copyright © 2009 Wiley-Liss, Inc.
Macroscopic chirality of a liquid crystal from nonchiral molecules
International Nuclear Information System (INIS)
Jakli, A.; Nair, G. G.; Lee, C. K.; Sun, R.; Chien, L. C.
2001-01-01
The transfer of chirality from nonchiral polymer networks to the racemic B2 phase of nonchiral banana-shaped molecules is demonstrated. This corresponds to the transfer of chirality from an achiral material to another achiral material. There are two levels of chirality transfers. (a) On a microscopic level the presence of a polymer network (chiral or nonchiral) favors a chiral state over a thermodynamically stable racemic state due to the inversion symmetry breaking at the polymer-liquid crystal interfaces. (b) A macroscopically chiral (enantimerically enriched) sample can be produced if the polymer network has a helical structure, and/or contains chemically chiral groups. The chirality transfer can be locally suppressed by exposing the liquid crystal to a strong electric field treatment
Enantioselective catalytic syntheses of alpha-branched chiral amines
DEFF Research Database (Denmark)
Brase, S.; Baumann, T.; Dahmen, S.
2007-01-01
Chiral amines play a pivotal role in fine chemical and natural product syntheses and the design of novel materials.......Chiral amines play a pivotal role in fine chemical and natural product syntheses and the design of novel materials....
About chiral models of dense matter and its magnetic properties
International Nuclear Information System (INIS)
Kutschera, M.
1990-12-01
The chiral models of dense nucleon matter are discussed. The quark matter with broken chiral symmetry is described. The magnetic properties of dense matter are presented and conclusions are given. 37 refs. (A.S.)
Trimesic acid dimethyl sulfoxide solvate: space group revision
Directory of Open Access Journals (Sweden)
Sylvain Bernès
2008-07-01
Full Text Available The structure of the title solvate, C9H6O6·C2H6OS, was determined 30 years ago [Herbstein, Kapon & Wasserman (1978. Acta Cryst. B34, 1613–1617], with data collected at room temperature, and refined in the space group P21. The present redetermination, based on high-resolution diffraction data, shows that the actual space group is more likely to be P21/m. The crystal structure contains layers of trimesic acid molecules lying on mirror planes. A mirror plane also passes through the S and O atoms of the solvent molecule. The molecules in each layer are interconnected through strong O—H...O hydrogen bonds, forming a two-dimensional supramolecular network within each layer. The donor groups are the hydroxyls of the trimesic acid molecules, while the acceptors are the carbonyl or the sulfoxide O atoms.
Solvation thermodynamics of phenylalcohols in lamellar phase surfactant dispersions
International Nuclear Information System (INIS)
Martyniak, A.; Scheuermann, R.; Dilger, H.; Tucker, I.M.; Burkert, T.; Hashmi, A.S.K.; Vujosevic', D.; Roduner, E.
2006-01-01
The distribution and the stability of five phenylalcohols in a lamellar phase composed of simple bilayers separated by water at 298 and 348K is explored using avoided-level-crossing muon-spin resonance (ALC-μSR). The dependence of the alignment of the bilayer chains on temperature appears to be a crucial factor determining the phenylalcohol partitioning: increasing order of the surfactant tails leads to expulsion of the solute. Moreover, we observed a systematic trend, the longer the chain the deeper the phenyl group dips into the lipid bilayer. Recent studies have shown that the hydrophobic effect is adequate to describe membrane partitioning of small amphiphilic molecules. The solvation thermodynamic properties ΔG sol , ΔH sol , and ΔS sol which determine the solute transfer from the double layer into water prove that the distribution also strongly depends on shape, chemical nature and different structure of phenylalcohols
Solvation thermodynamics of phenylalcohols in lamellar phase surfactant dispersions
Energy Technology Data Exchange (ETDEWEB)
Martyniak, A. [Institut fuer Physikalische Chemie, University of Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart (Germany); Scheuermann, R. [Laboratory for muon Spin Spectroscopy, Paul Scherrer Institute, CH-5232 Villigen (Switzerland); Dilger, H. [Institut fuer Physikalische Chemie, University of Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart (Germany); Tucker, I.M. [Unilever Research and Development, Port Sunlight, Wirral CH63 3JW (United Kingdom); Burkert, T. [Institut fuer Organische Chemie, University of Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart (Germany); Hashmi, A.S.K. [Institut fuer Organische Chemie, University of Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart (Germany); Vujosevic' , D. [Institut fuer Physikalische Chemie, University of Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart (Germany); Roduner, E. [Institut fuer Physikalische Chemie, University of Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart (Germany)]. E-mail: e.roduner@ipc.uni-stuttgart.de
2006-03-31
The distribution and the stability of five phenylalcohols in a lamellar phase composed of simple bilayers separated by water at 298 and 348K is explored using avoided-level-crossing muon-spin resonance (ALC-{mu}SR). The dependence of the alignment of the bilayer chains on temperature appears to be a crucial factor determining the phenylalcohol partitioning: increasing order of the surfactant tails leads to expulsion of the solute. Moreover, we observed a systematic trend, the longer the chain the deeper the phenyl group dips into the lipid bilayer. Recent studies have shown that the hydrophobic effect is adequate to describe membrane partitioning of small amphiphilic molecules. The solvation thermodynamic properties {delta}G{sub sol}, {delta}H{sub sol}, and {delta}S{sub sol} which determine the solute transfer from the double layer into water prove that the distribution also strongly depends on shape, chemical nature and different structure of phenylalcohols.
Patterns of symmetry breaking in chiral QCD
Bolognesi, Stefano; Konishi, Kenichi; Shifman, Mikhail
2018-05-01
We consider S U (N ) Yang-Mills theory with massless chiral fermions in a complex representation of the gauge group. The main emphasis is on the so-called hybrid ψ χ η model. The possible patterns of realization of the continuous chiral flavor symmetry are discussed. We argue that the chiral symmetry is broken in conjunction with a dynamical Higgsing of the gauge group (complete or partial) by bifermion condensates. As a result a color-flavor locked symmetry is preserved. The 't Hooft anomaly matching proceeds via saturation of triangles by massless composite fermions or, in a mixed mode, i.e. also by the "weakly" coupled fermions associated with dynamical Abelianization, supplemented by a number of Nambu-Goldstone mesons. Gauge-singlet condensates are of the multifermion type and, though it cannot be excluded, the chiral symmetry realization via such gauge invariant condensates is more contrived (requires a number of four-fermion condensates simultaneously and, even so, problems remain) and less plausible. We conclude that in the model at hand, chiral flavor symmetry implies dynamical Higgsing by bifermion condensates.
Omelyan, Igor; Kovalenko, Andriy
2015-04-14
We developed a generalized solvation force extrapolation (GSFE) approach to speed up multiple time step molecular dynamics (MTS-MD) of biomolecules steered with mean solvation forces obtained from the 3D-RISM-KH molecular theory of solvation (three-dimensional reference interaction site model with the Kovalenko-Hirata closure). GSFE is based on a set of techniques including the non-Eckart-like transformation of coordinate space separately for each solute atom, extension of the force-coordinate pair basis set followed by selection of the best subset, balancing the normal equations by modified least-squares minimization of deviations, and incremental increase of outer time step in motion integration. Mean solvation forces acting on the biomolecule atoms in conformations at successive inner time steps are extrapolated using a relatively small number of best (closest) solute atomic coordinates and corresponding mean solvation forces obtained at previous outer time steps by converging the 3D-RISM-KH integral equations. The MTS-MD evolution steered with GSFE of 3D-RISM-KH mean solvation forces is efficiently stabilized with our optimized isokinetic Nosé-Hoover chain (OIN) thermostat. We validated the hybrid MTS-MD/OIN/GSFE/3D-RISM-KH integrator on solvated organic and biomolecules of different stiffness and complexity: asphaltene dimer in toluene solvent, hydrated alanine dipeptide, miniprotein 1L2Y, and protein G. The GSFE accuracy and the OIN efficiency allowed us to enlarge outer time steps up to huge values of 1-4 ps while accurately reproducing conformational properties. Quasidynamics steered with 3D-RISM-KH mean solvation forces achieves time scale compression of conformational changes coupled with solvent exchange, resulting in further significant acceleration of protein conformational sampling with respect to real time dynamics. Overall, this provided a 50- to 1000-fold effective speedup of conformational sampling for these systems, compared to conventional MD
Kahle, Kimberly A; Foley, Joe P
2007-08-01
Novel microemulsion formulations containing all chiral components are described for the enantioseparation of six pairs of pharmaceutical enantiomers (atenolol, ephedrine, metoprolol, N-methyl ephedrine, pseudoephedrine, and synephrine). The chiral surfactant dodecoxycarbonylvaline (DDCV, R- and S-), the chiral cosurfactant S-2-hexanol, and the chiral oil diethyl tartrate (R- and S-) were combined to create four different chiral microemulsions, three of which were stable. Results obtained for enantioselectivity, efficiency, and resolution were compared for the triple-chirality systems and the single-chirality system that contained chiral surfactant only. Improvements in enantioselectivity and resolution were achieved by simultaneously incorporating three chiral components into the aggregate. The one-chiral-component microemulsion provided better efficiencies. Enantioselective synergies were identified for the three-chiral-component nanodroplets using a thermodynamic model. Additionally, two types of dual-chirality systems, chiral surfactant/chiral cosurfactant and chiral surfactant/chiral oil, were examined in terms of chromatographic figures of merit, with the former providing much better resolution. The two varieties of two-chiral-component microemulsions gave similar values for enantioselectivity and efficiency. Lastly, the microemulsion formulations were divided into categories based on the number of chiral microemulsion reagents and the average results for each pair of enantiomers were analyzed for trends. In general, enantioselectivity and resolution were enhanced while efficiency was decreased as more chiral components were used to create the pseudostationary phase (PSP).
Chirality - The forthcoming 160th Anniversary of Pasteur's Discovery
Molčanov, K.; Kojić-Prodić., B.
2007-01-01
The presented review on chirality is dedicated to the centennial birth anniversary of Nobel laureate Vladimir Prelog and 160 years of Pasteur's discovery of chirality on tartrates. Chirality has been recognized in nature by artists and architects, who have used it for decorations and basic constructions, as shown in the Introduction. The progress of science through history has enabled the gathering of knowledge on chirality and its many ways of application. The key historical discoveries abou...
Dudowicz, Jacek; Freed, Karl F; Douglas, Jack F
2015-06-07
We develop a statistical mechanical lattice theory for polymer solvation by a pair of relatively low molar mass solvents that compete for binding to the polymer backbone. A theory for the equilibrium mixture of solvated polymer clusters {AiBCj} and free unassociated molecules A, B, and C is formulated in the spirit of Flory-Huggins mean-field approximation. This theoretical framework enables us to derive expressions for the boundaries for phase stability (spinodals) and other basic properties of these polymer solutions: the internal energy U, entropy S, specific heat CV, extent of solvation Φsolv, average degree of solvation 〈Nsolv〉, and second osmotic virial coefficient B2 as functions of temperature and the composition of the mixture. Our theory predicts many new phenomena, but the current paper applies the theory to describe the entropy-enthalpy compensation in the free energy of polymer solvation, a phenomenon observed for many years without theoretical explanation and with significant relevance to liquid chromatography and other polymer separation methods.
Acylation of Chiral Alcohols: A Simple Procedure for Chiral GC Analysis
Directory of Open Access Journals (Sweden)
Mireia Oromí-Farrús
2012-01-01
Full Text Available The use of iodine as a catalyst and either acetic or trifluoroacetic acid as a derivatizing reagent for determining the enantiomeric composition of acyclic and cyclic aliphatic chiral alcohols was investigated. Optimal conditions were selected according to the molar ratio of alcohol to acid, the reaction time, and the reaction temperature. Afterwards, chiral stability of chiral carbons was studied. Although no isomerization was observed when acetic acid was used, partial isomerization was detected with the trifluoroacetic acid. A series of chiral alcohols of a widely varying structural type were then derivatized with acetic acid using the optimal conditions. The resolution of the enantiomeric esters and the free chiral alcohols was measured using a capillary gas chromatograph equipped with a CP Chirasil-DEX CB column. The best resolutions were obtained with 2-pentyl acetates (α=3.00 and 2-hexyl acetates (α=1.95. This method provides a very simple and efficient experimental workup procedure for analyzing chiral alcohols by chiral-phase GC.
Acylation of Chiral Alcohols: A Simple Procedure for Chiral GC Analysis.
Oromí-Farrús, Mireia; Torres, Mercè; Canela, Ramon
2012-01-01
The use of iodine as a catalyst and either acetic or trifluoroacetic acid as a derivatizing reagent for determining the enantiomeric composition of acyclic and cyclic aliphatic chiral alcohols was investigated. Optimal conditions were selected according to the molar ratio of alcohol to acid, the reaction time, and the reaction temperature. Afterwards, chiral stability of chiral carbons was studied. Although no isomerization was observed when acetic acid was used, partial isomerization was detected with the trifluoroacetic acid. A series of chiral alcohols of a widely varying structural type were then derivatized with acetic acid using the optimal conditions. The resolution of the enantiomeric esters and the free chiral alcohols was measured using a capillary gas chromatograph equipped with a CP Chirasil-DEX CB column. The best resolutions were obtained with 2-pentyl acetates (α = 3.00) and 2-hexyl acetates (α = 1.95). This method provides a very simple and efficient experimental workup procedure for analyzing chiral alcohols by chiral-phase GC.
Bifunctional organocatalysts for the asymmetric synthesis of axially chiral benzamides
Directory of Open Access Journals (Sweden)
Ryota Miyaji
2017-08-01
Full Text Available Bifunctional organocatalysts bearing amino and urea functional groups in a chiral molecular skeleton were applied to the enantioselective synthesis of axially chiral benzamides via aromatic electrophilic bromination. The results demonstrate the versatility of bifunctional organocatalysts for the enantioselective construction of axially chiral compounds. Moderate to good enantioselectivities were afforded with a range of benzamide substrates. Mechanistic investigations were also carried out.
Chiral Topological Orders in an Optical Raman Lattice (Open Source)
2016-03-01
PAPER • OPEN ACCESS Chiral topological orders in an optical Raman lattice To cite this article: Xiong-Jun Liu et al 2016 New J. Phys. 18...... chiral spin liquid Abstract Wefind an optical Raman lattice without spin-orbit coupling showing chiral topological orders for cold atoms. Two
The chiral bosonization in non-Abelian gauge theories
International Nuclear Information System (INIS)
Andrianov, A.A.; Novozhilov, Y.
1985-01-01
The chiral bosonization in non-Abelian gauge theories is described starting directly from the QCD functional. For a given mass scale Λ, the QCD may be equivalently represented by colour chiral fields, gauge fields and high energy fermions. The effective action for colour chiral fields may admit the existence of a colour Skyrmion-boson with the baryon number 2/3. (author)
Magnetic test of chiral dynamics in QCD
International Nuclear Information System (INIS)
Simonov, Yu.A.
2014-01-01
Strong magnetic fields in the range eB≫m π 2 effectively probe internal quark structure of chiral mesons and test basic parameters of the chiral theory, such as 〈q-barq〉,f π . We argue on general grounds that 〈q-barq〉 should grow linearly with eB when charged quark degrees of freedom come into play. To make explicit estimates we extend the previously formulated chiral theory, including quark degrees of freedom, to the case of strong magnetic fields and show that the quark condensate |〈q-barq〉| u,d grows quadratically with eB for eB<0.2 GeV 2 and linearly for higher field values. These results agree quantitatively with recent lattice data and differ from χPT predictions
Attosecond-resolved photoionization of chiral molecules.
Beaulieu, S; Comby, A; Clergerie, A; Caillat, J; Descamps, D; Dudovich, N; Fabre, B; Géneaux, R; Légaré, F; Petit, S; Pons, B; Porat, G; Ruchon, T; Taïeb, R; Blanchet, V; Mairesse, Y
2017-12-08
Chiral light-matter interactions have been investigated for two centuries, leading to the discovery of many chiroptical processes used for discrimination of enantiomers. Whereas most chiroptical effects result from a response of bound electrons, photoionization can produce much stronger chiral signals that manifest as asymmetries in the angular distribution of the photoelectrons along the light-propagation axis. We implemented self-referenced attosecond photoelectron interferometry to measure the temporal profile of the forward and backward electron wave packets emitted upon photoionization of camphor by circularly polarized laser pulses. We measured a delay between electrons ejected forward and backward, which depends on the ejection angle and reaches 24 attoseconds. The asymmetric temporal shape of electron wave packets emitted through an autoionizing state further reveals the chiral character of strongly correlated electronic dynamics. Copyright © 2017 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works.
Analysis of chiral symmetry breaking mechanism
International Nuclear Information System (INIS)
Guo, X. H.; Academia Sinica, Beijing; Huang, T.; CCAST
1997-01-01
The renormalization group invariant quark condensate μ is determined both from the consistent equation for quark condensate in the chiral limit and from the Schwinger-Dyson (SD) equation improved by the intermediate range QCD force singular like δ (q) which is associated with the gluon condensate. The solutions of μ in these two equations are consistent. The authors also obtain the critical strong coupling constant α c above which chiral symmetry breaks in these two approaches. The nonperturbative kernel of the SD equation makes α c smaller and μ bigger. An intuitive picture of the condensation above α c is discussed. In addition, with the help of the Slavnov-Taylor-Ward (STW) identity they derive the equations for the nonperturbative quark propagator from the SD equation in the presence of the intermediate range force and find that the intermediate-range force is also responsible for dynamical chiral symmetry breaking
Chiral symmetry and strangeness at SIS energies
International Nuclear Information System (INIS)
Lutz, M.F.M.
2003-11-01
In this talk we review the consequences of the chiral SU(3) symmetry for strangeness propagation in nuclear matter. Objects of crucial importance are the meson-baryon scattering amplitudes obtained within the chiral coupled-channel effective field theory. Results for antikaon and hyperon-resonance spectral functions in cold nuclear matter are presented and discussed. The importance of the Σ(1385) resonance for the subthreshold antikaon production in heavy-ion reaction at SIS is pointed out. The in-medium properties of the latter together with an antikaon spectral function based on chiral SU(3) dynamics suggest a significant enhancement of the π Λ → anti Κ N reaction in nuclear matter. (orig.)
Hidden QCD in Chiral Gauge Theories
DEFF Research Database (Denmark)
Ryttov, Thomas; Sannino, Francesco
2005-01-01
The 't Hooft and Corrigan-Ramond limits of massless one-flavor QCD consider the two Weyl fermions to be respectively in the fundamental representation or the two index antisymmetric representation of the gauge group. We introduce a limit in which one of the two Weyl fermions is in the fundamental...... representation and the other in the two index antisymmetric representation of a generic SU(N) gauge group. This theory is chiral and to avoid gauge anomalies a more complicated chiral theory is needed. This is the generalized Georgi-Glashow model with one vector like fermion. We show that there is an interesting...... phase in which the considered chiral gauge theory, for any N, Higgses via a bilinear condensate: The gauge interactions break spontaneously to ordinary massless one-flavor SU(3) QCD. The additional elementary fermionic matter is uncharged under this SU(3) gauge theory. It is also seen that when...
On chiral-odd Generalized Parton Distributions
Energy Technology Data Exchange (ETDEWEB)
Wallon, Samuel [Laboratoire de Physique Theorique d' Orsay - LPT, Bat. 210, Univ. Paris-Sud 11, 91405 Orsay Cedex (France); UPMC Univ. Paris 6, Paris (France); Pire, Bernard [Centre de Physique Theorique - CPHT, UMR 7644, Ecole Polytechnique, Bat. 6, RDC, F91128 Palaiseau Cedex (France); Szymanowski, Lech [Soltan Institute for Nuclear Studies, Hoza 69, 00691, Warsaw (Poland)
2010-07-01
The chiral-odd transversity generalized parton distributions of the nucleon can be accessed experimentally through the exclusive photoproduction process {gamma} + N {yields} {pi} + {rho} + N', in the kinematics where the meson pair has a large invariant mass and the final nucleon has a small transverse momentum, provided the vector meson is produced in a transversally polarized state. Estimated counting rates show that the experiment is feasible with real or quasi real photon beams expected at JLab at 12 GeV and in the COMPASS experiment. (Phys Letters B688,154,2010) In addition, a consistent classification of the chiral-odd pion GPDs beyond the leading twist 2 is presented. Based on QCD equations of motion and on the invariance under rotation on the light-cone of any scattering amplitude involving such GPDs, we reduce the basis of these chiral-odd GPDs to a minimal set. (author)
Chiral battery, scaling laws and magnetic fields
Energy Technology Data Exchange (ETDEWEB)
Anand, Sampurn; Bhatt, Jitesh R.; Pandey, Arun Kumar, E-mail: sampurn@prl.res.in, E-mail: jeet@prl.res.in, E-mail: arunp@prl.res.in [Physical Research Laboratory, Ahmedabad, 380009 (India)
2017-07-01
We study the generation and evolution of magnetic field in the presence of chiral imbalance and gravitational anomaly which gives an additional contribution to the vortical current. The contribution due to gravitational anomaly is proportional to T {sup 2} which can generate seed magnetic field irrespective of plasma being chirally charged or neutral. We estimate the order of magnitude of the magnetic field to be 10{sup 30} G at T ∼ 10{sup 9} GeV, with a typical length scale of the order of 10{sup −18} cm, which is much smaller than the Hubble radius at that temperature (10{sup −8} cm). Moreover, such a system possess scaling symmetry. We show that the T {sup 2} term in the vorticity current along with scaling symmetry leads to more power transfer from lower to higher length scale as compared to only chiral anomaly without scaling symmetry.
Chiral crossover transition in a finite volume
Shi, Chao; Jia, Wenbao; Sun, An; Zhang, Liping; Zong, Hongshi
2018-02-01
Finite volume effects on the chiral crossover transition of strong interactions at finite temperature are studied by solving the quark gap equation within a cubic volume of finite size L. With the anti-periodic boundary condition, our calculation shows the chiral quark condensate, which characterizes the strength of dynamical chiral symmetry breaking, decreases as L decreases below 2.5 fm. We further study the finite volume effects on the pseudo-transition temperature {T}{{c}} of the crossover, showing a significant decrease in {T}{{c}} as L decreases below 3 fm. Supported by National Natural Science Foundation of China (11475085, 11535005, 11690030, 51405027), the Fundamental Research Funds for the Central Universities (020414380074), China Postdoctoral Science Foundation (2016M591808) and Open Research Foundation of State Key Lab. of Digital Manufacturing Equipment & Technology in Huazhong University of Science & Technology (DMETKF2015015)
Self-assembly of chiral molecular polygons.
Jiang, Hua; Lin, Wenbin
2003-07-09
Treatment of 2,2'-diacetyl-1,1'-binaphthyl-6,6'-bis(ethyne), L-H2, with 1 equiv of trans-Pt(PEt3)2Cl2 led to a mixture of different sizes of chiral metallocycles [trans-(PEt3)2Pt(L)]n (n = 3-8, 1-6). Each of the chiral molecular polygons 1-6 was purified by silica gel column chromatography and characterized by 1H, 13C{1H}, and 31P{1H} NMR spectroscopy, MS, IR, UV-vis, and circular dichroism spectroscopies, and microanalysis. The presence of tunable cavities (1.4-4.3 nm) and chiral functionalities in these molecular polygons promises to make them excellent receptors for a variety of guests.
Intrinsic Chirality Origination in Carbon Nanotubes.
Pierce, Neal; Chen, Gugang; P Rajukumar, Lakshmy; Chou, Nam Hawn; Koh, Ai Leen; Sinclair, Robert; Maruyama, Shigeo; Terrones, Mauricio; Harutyunyan, Avetik R
2017-10-24
Elucidating the origin of carbon nanotube chirality is key for realizing their untapped potential. Currently, prevalent theories suggest that catalyst structure originates chirality via an epitaxial relationship. Here we studied chirality abundances of carbon nanotubes grown on floating liquid Ga droplets, which excludes the influence of catalyst features, and compared them with abundances grown on solid Ru nanoparticles. Results of growth on liquid droplets bolsters the intrinsic preference of carbon nuclei toward certain chiralities. Specifically, the abundance of the (11,1)/χ = 4.31° tube can reach up to 95% relative to (9,4)/χ = 17.48°, although they have exactly the same diameter, (9.156 Å). However, the comparative abundances for the pair, (19,3)/χ = 7.2° and (17,6)/χ = 14.5°, with bigger diameter, (16.405 Å), fluctuate depending on synthesis temperature. The abundances of the same pairs of tubes grown on floating solid polyhedral Ru nanoparticles show completely different trends. Analysis of abundances in relation to nucleation probability, represented by a product of the Zeldovich factor and the deviation interval of a growing nuclei from equilibrium critical size, explain the findings. We suggest that the chirality in the nanotube in general is a result of interplay between intrinsic preference of carbon cluster and induction by catalyst structure. This finding can help to build the comprehensive theory of nanotube growth and offers a prospect for chirality-preferential synthesis of carbon nanotubes by the exploitation of liquid catalyst droplets.
Electrical resistivities and solvation enthalpies for solutions of salts in liquid alkali metals
International Nuclear Information System (INIS)
Hubberstey, P.; Dadd, A.T.
1982-01-01
An empirical correlation is shown to exist between the resistivity coefficients drho/dc for solutes in liquid alkali metals and the corresponding solvation enthalpies Usub(solvn) of the neutral gaseous solute species. Qualitative arguments based on an electrostatic solvation model in which the negative solute atom is surrounded by a solvation sphere of positive solvent ion cores are used to show that both parameters are dependent on the charge density of the solute atom and hence on the extent of charge transfer from solvent to solute. Thus as the charge density of the solute increases, the solvation enthalpy increases regularly and the resistivity coefficients pass through a maximum to give the observed approximately parabolic drho/dc versus Usub(solvn) relationship. (Auth.)
Unusual solvation through both p-orbital lobes of a carbene carbon
Energy Technology Data Exchange (ETDEWEB)
Hadad, C. Z., E-mail: cacier.hadad@udea.edu.co [Grupo de Química-Física Teórica, Instituto de Química, Universidad de Antioquia, A. A. 1226 Medellín (Colombia); Jenkins, Samantha [College of Chemistry and Chemical Engineering, Hunan Normal University, Changsha, Hunan 410081 (China); Flórez, Elizabeth [Departamento de Ciencias Básicas, Universidad de Medellín, Carrera 87 N° 30-65, Medellín (Colombia)
2015-03-07
As a result of a configurational space search done to explain the experimental evidence of transient specific solvation of singlet fluorocarbene amide with tetrahydrofuran, we found that the most stable structures consist in a group in which each oxygen of two tetrahydrofuran molecules act as electron donor to its respective empty p-orbital lobe of the carbene carbon atom, located at each side of the carbene molecular plane. This kind of species, which to our knowledge has not been reported before, explains very well the particular experimental characteristics observed for the transient solvation of this system. We postulate that the simultaneous interaction to both p-orbital lobes seems to confer a special stability to the solvation complexes, because this situation moves away the systems from the proximity of the corresponding transition states for the ylide products. Additionally, we present an analysis of other solvation complexes and a study of the nature of the involved interactions.
Entropic solvation force between surfaces modified by grafted chains: a density functional approach
Directory of Open Access Journals (Sweden)
O. Pizio
2010-01-01
Full Text Available The behavior of a hard sphere fluid in slit-like pores with walls modified by grafted chain molecules composed of hard sphere segments is studied using density functional theory. The chains are grafted to opposite walls via terminating segments forming pillars. The effects of confinement and of "chemical" modification of pore walls on the entropic solvation force are investigated in detail. We observe that in the absence of adsorbed fluid the solvation force is strongly repulsive for narrow pores and attractive for wide pores. In the presence of adsorbed fluid both parts of the curve of the solvation force may develop oscillatory behavior dependent on the density of pillars, the number of segments and adsorption conditions. Also, the size ratio between adsorbed fluid species and chain segments is of importance for the development of oscillations. The choice of these parameters is crucial for efficient manipulation of the solvation force as desired for pores of different width.
Phenomenology of chiral damping in noncentrosymmetric magnets
Akosa, Collins Ashu; Miron, Ioan Mihai; Gaudin, Gilles; Manchon, Aurelien
2016-01-01
A phenomenology of magnetic chiral damping is proposed in the context of magnetic materials lacking inversion symmetry. We show that the magnetic damping tensor acquires a component linear in magnetization gradient in the form of Lifshitz invariants. We propose different microscopic mechanisms that can produce such a damping in ferromagnetic metals, among which local spin pumping in the presence of an anomalous Hall effect and an effective “s-d” Dzyaloshinskii-Moriya antisymmetric exchange. The implication of this chiral damping in terms of domain-wall motion is investigated in the flow and creep regimes.
Chiral surface waves for enhanced circular dichroism
Pellegrini, Giovanni; Finazzi, Marco; Celebrano, Michele; Duò, Lamberto; Biagioni, Paolo
2017-06-01
We present a novel chiral sensing platform that combines a one-dimensional photonic crystal design with a birefringent surface defect. The platform sustains simultaneous transverse electric and transverse magnetic surface modes, which are exploited to generate chiral surface waves. The present design provides homogeneous and superchiral fields of both handednesses over arbitrarily large areas in a wide spectral range, resulting in the enhancement of the circular dichroism signal by more than two orders of magnitude, thus paving the road toward the successful combination of surface-enhanced spectroscopies and electromagnetic superchirality.
Covariant, chirally symmetric, confining model of mesons
International Nuclear Information System (INIS)
Gross, F.; Milana, J.
1991-01-01
We introduce a new model of mesons as quark-antiquark bound states. The model is covariant, confining, and chirally symmetric. Our equations give an analytic solution for a zero-mass pseudoscalar bound state in the case of exact chiral symmetry, and also reduce to the familiar, highly successful nonrelativistic linear potential models in the limit of heavy-quark mass and lightly bound systems. In this fashion we are constructing a unified description of all the mesons from the π through the Υ. Numerical solutions for other cases are also presented
Chiral algebras in Landau-Ginzburg models
Dedushenko, Mykola
2018-03-01
Chiral algebras in the cohomology of the {\\overline{Q}}+ supercharge of two-dimensional N=(0,2) theories on flat spacetime are discussed. Using the supercurrent multiplet, we show that the answer is renormalization group invariant for theories with an R-symmetry. For N=(0,2) Landau-Ginzburg models, the chiral algebra is determined by the operator equations of motion, which preserve their classical form, and quantum renormalization of composite operators. We study these theories and then specialize to the N=(2,2) models and consider some examples.
Chirality sensing with stereodynamic biphenolate zinc complexes.
Bentley, Keith W; de Los Santos, Zeus A; Weiss, Mary J; Wolf, Christian
2015-10-01
Two bidentate ligands consisting of a fluxional polyarylacetylene framework with terminal phenol groups were synthesized. Reaction with diethylzinc gives stereodynamic complexes that undergo distinct asymmetric transformation of the first kind upon binding of chiral amines and amino alcohols. The substrate-to-ligand chirality imprinting at the zinc coordination sphere results in characteristic circular dichroism signals that can be used for direct enantiomeric excess (ee) analysis. This chemosensing approach bears potential for high-throughput ee screening with small sample amounts and reduced solvent waste compared to traditional high-performance liquid chromatography methods. © 2015 Wiley Periodicals, Inc.
SU(3) chiral symmetry for baryons
International Nuclear Information System (INIS)
Dmitrasinovic, V.
2011-01-01
Three-quark nucleon interpolating fields in QCD have well-defined SU L (3)xSU R (3) and U A (1) chiral transformation properties, viz. [(6,3)+(3,6)], [(3,3-bar)+(3-bar,3)], [(8,1)+(1,8)] and their 'mirror' images. It has been shown (phenomenologically) in Ref. [2] that mixing of the [(6,3)+(3,6)] chiral multiplet with one ordinary ('naive') and one 'mirror' field belonging to the [(3,3-bar)+(3-bar,3)], [(8,1)+(1,8)] multiplets can be used to fit the values of the isovector (g A (3) ) and the flavor-singlet (isoscalar) axial coupling (g A (0) ) of the nucleon and then predict the axial F and D coefficients, or vice versa, in reasonable agreement with experiment. In an attempt to derive such mixing from an effective Lagrangian, we construct all SU L (3)xSU R (3) chirally invariant non-derivative one-meson-baryon interactions and then calculate the mixing angles in terms of baryons' masses. It turns out that there are (strong) selection rules: for example, there is only one non-derivative chirally symmetric interaction between J 1/2 fields belonging to the [(6,3)+(3,6)] and the [(3,3-bar)+(3-bar,3)] chiral multiplets, that is also U A (1) symmetric. We also study the chiral interactions of the [(3,3-bar)+(3-bar,3)] and [(8,1)+(1,8)] nucleon fields. Again, there are selection rules that allow only one off-diagonal non-derivative chiral SU L (3)xSU R (3) interaction of this type, that also explicitly breaks the U A (1) symmetry. We use this interaction to calculate the corresponding mixing angles in terms of baryon masses and fit two lowest lying observed nucleon (resonance) masses, thus predicting the third (J = 1/2, I = 3/2)Δ resonance, as well as one or two flavor-singlet Λ hyperon(s), depending on the type of mixing. The effective chiral Lagrangians derived here may be applied to high density matter calculations.
Disoriented chiral condensate: Theory and phenomenology
International Nuclear Information System (INIS)
Bjorken, J.D.
1997-12-01
These notes are an abbreviated version of lectures given at the 1997 Zakopane School. They contain two topics. The first is a description in elementary terms of the basic ideas underlying the speculative hypothesis that pieces of strong-interaction vacuum with a rotated chiral order parameter, disoriented chiral condensate or DCC, might be produced in high energy elementary particle collisions. The second topic is a discussion of the phenomenological techniques which may be applied to data in order to experimentally search for the existence of DCC
Low-energy meson physics (chiral theory)
International Nuclear Information System (INIS)
Volkov, M.K.; Pervushin, V.N.
1976-01-01
A quantum chiral theory which allows to obtain low-energy expansions of various hadron processes without introducing arbitrary parameters into the theory with the exception of hadron masses and interaction constants is presented. A hypothesis about the dynamic symmetry of strong interactions is suggested. The interaction lagrangian is derived which satisfies conditions of the dynamic symmetry. Examples of the use of the quantum chiral theory for describing low-energy processes of meson interaction are given. It is noted that the results obtained reproduce the actual qualitative pattern of various physical processes and in most cases result in good quantitative agreement with experiments
Phenomenology of chiral damping in noncentrosymmetric magnets
Akosa, Collins Ashu
2016-06-21
A phenomenology of magnetic chiral damping is proposed in the context of magnetic materials lacking inversion symmetry. We show that the magnetic damping tensor acquires a component linear in magnetization gradient in the form of Lifshitz invariants. We propose different microscopic mechanisms that can produce such a damping in ferromagnetic metals, among which local spin pumping in the presence of an anomalous Hall effect and an effective “s-d” Dzyaloshinskii-Moriya antisymmetric exchange. The implication of this chiral damping in terms of domain-wall motion is investigated in the flow and creep regimes.
Physical properties of the chiral quantum baryon
International Nuclear Information System (INIS)
Mignaco, A.J.; Wulck, S.
1989-01-01
It is presented an account to understand the quantum chiral baryon, which a stable chiral soliton with baryon number one obtained after first quantization by collective coordinates. Starting from the exact series solution to the non-linear sigma model with the hedge-hog configuration, the values of several physical quantities (mass, axial weak coupling, gyromagnetic ratios and radii) as a function of the order of Pade approximants used as approximanted representations of the solution, are calculated. It turns out that consistent results may be obtained, but a better approximation should be developed. (author) [pt
Speciation and gene flow between snails of opposite chirality.
Directory of Open Access Journals (Sweden)
Angus Davison
2005-09-01
Full Text Available Left-right asymmetry in snails is intriguing because individuals of opposite chirality are either unable to mate or can only mate with difficulty, so could be reproductively isolated from each other. We have therefore investigated chiral evolution in the Japanese land snail genus Euhadra to understand whether changes in chirality have promoted speciation. In particular, we aimed to understand the effect of the maternal inheritance of chirality on reproductive isolation and gene flow. We found that the mitochondrial DNA phylogeny of Euhadra is consistent with a single, relatively ancient evolution of sinistral species and suggests either recent "single-gene speciation" or gene flow between chiral morphs that are unable to mate. To clarify the conditions under which new chiral morphs might evolve and whether single-gene speciation can occur, we developed a mathematical model that is relevant to any maternal-effect gene. The model shows that reproductive character displacement can promote the evolution of new chiral morphs, tending to counteract the positive frequency-dependent selection that would otherwise drive the more common chiral morph to fixation. This therefore suggests a general mechanism as to how chiral variation arises in snails. In populations that contain both chiral morphs, two different situations are then possible. In the first, gene flow is substantial between morphs even without interchiral mating, because of the maternal inheritance of chirality. In the second, reproductive isolation is possible but unstable, and will also lead to gene flow if intrachiral matings occasionally produce offspring with the opposite chirality. Together, the results imply that speciation by chiral reversal is only meaningful in the context of a complex biogeographical process, and so must usually involve other factors. In order to understand the roles of reproductive character displacement and gene flow in the chiral evolution of Euhadra, it will be
Solvation thermodynamics and heat capacity of polar and charged solutes in water
Sedlmeier, Felix; Netz, Roland R.
2013-03-01
The solvation thermodynamics and in particular the solvation heat capacity of polar and charged solutes in water is studied using atomistic molecular dynamics simulations. As ionic solutes we consider a F- and a Na+ ion, as an example for a polar molecule with vanishing net charge we take a SPC/E water molecule. The partial charges of all three solutes are varied in a wide range by a scaling factor. Using a recently introduced method for the accurate determination of the solvation free energy of polar solutes, we determine the free energy, entropy, enthalpy, and heat capacity of the three different solutes as a function of temperature and partial solute charge. We find that the sum of the solvation heat capacities of the Na+ and F- ions is negative, in agreement with experimental observations, but our results uncover a pronounced difference in the heat capacity between positively and negatively charged groups. While the solvation heat capacity ΔCp stays positive and even increases slightly upon charging the Na+ ion, it decreases upon charging the F- ion and becomes negative beyond an ion charge of q = -0.3e. On the other hand, the heat capacity of the overall charge-neutral polar solute derived from a SPC/E water molecule is positive for all charge scaling factors considered by us. This means that the heat capacity of a wide class of polar solutes with vanishing net charge is positive. The common ascription of negative heat capacities to polar chemical groups might arise from the neglect of non-additive interaction effects between polar and apolar groups. The reason behind this non-additivity is suggested to be related to the second solvation shell that significantly affects the solvation thermodynamics and due to its large spatial extent induces quite long-ranged interactions between solvated molecular parts and groups.
Mondal, Saptarsi; Chaterjee, Soumit; Halder, Ritaban; Jana, Biman; Singh, Prashant Chandra
2017-08-17
Perfluoro group containing molecules possess an important self-aggregation property through the fluorous (F···F) interaction which makes them useful for diverse applications such as medicinal chemistry, separation techniques, polymer technology, and biology. In this article, we have investigated the solvation dynamics of coumarin-153 (C153) and coumarin-6H (C6H) in ethanol (ETH), 2-fluoroethanol (MFE), and 2,2,2-trifluoroethanol (TFE) using the femtosecond upconversion technique and molecular dynamics (MD) simulation to understand the role of fluorous interaction between the solute and solvent molecules in the solvation dynamics of perfluoro group containing molecules. The femtosecond upconversion data show that the time scales of solvation dynamics of C6H in ETH, MFE, and TFE are approximately the same whereas the solvation dynamics of C153 in TFE is slow as compared to that of ETH and MFE. It has also been observed that the time scale of solvation dynamics of C6H in ETH and MFE is higher than that of C153 in the same solvents. MD simulation results show a qualitative agreement with the experimental data in terms of the time scale of the slow components of the solvation for all the systems. The experimental and simulation studies combined lead to the conclusion that the solvation dynamics of C6H in all solvents as well as C153 in ETH and MFE is mostly governed by the charge distribution of ester moieties (C═O and O) of dye molecules whereas the solvation of C153 in TFE is predominantly due to the dispersive fluorous interaction (F···F) between the perfluoro groups of the C153 and solvent molecules.
Arthurs, Ross A; Ismail, Muhammad; Prior, Christopher C; Oganesyan, Vasily S; Horton, Peter N; Coles, Simon J; Richards, Christopher J
2016-02-24
Reaction of [IrCp*Cl2 ]2 with ferrocenylimines (Fc=NAr, Ar=Ph, p-MeOC6 H4 ) results in ferrocene C-H activation and the diastereoselective synthesis of half-sandwich iridacycles of relative configuration Sp *,RIr *. Extension to (S)-2-ferrocenyl-4-(1-methylethyl)oxazoline gave highly diastereoselective control over the new elements of planar chirality and metal-based pseudo-tetrahedral chirality, to give both neutral and cationic half-sandwich iridacycles of absolute configuration Sc ,Sp ,RIr . Substitution reactions proceed with retention of configuration, with the planar chirality controlling the metal-centred chirality through an iron-iridium interaction in the coordinatively unsaturated cationic intermediate. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Intelligent Chiral Sensing Based on Supramolecular and Interfacial Concepts
Directory of Open Access Journals (Sweden)
Hironori Izawa
2010-07-01
Full Text Available Of the known intelligently-operating systems, the majority can undoubtedly be classed as being of biological origin. One of the notable differences between biological and artificial systems is the important fact that biological materials consist mostly of chiral molecules. While most biochemical processes routinely discriminate chiral molecules, differentiation between chiral molecules in artificial systems is currently one of the challenging subjects in the field of molecular recognition. Therefore, one of the important challenges for intelligent man-made sensors is to prepare a sensing system that can discriminate chiral molecules. Because intermolecular interactions and detection at surfaces are respectively parts of supramolecular chemistry and interfacial science, chiral sensing based on supramolecular and interfacial concepts is a significant topic. In this review, we briefly summarize recent advances in these fields, including supramolecular hosts for color detection on chiral sensing, indicator-displacement assays, kinetic resolution in supramolecular reactions with analyses by mass spectrometry, use of chiral shape-defined polymers, such as dynamic helical polymers, molecular imprinting, thin films on surfaces of devices such as QCM, functional electrodes, FET, and SPR, the combined technique of magnetic resonance imaging and immunoassay, and chiral detection using scanning tunneling microscopy and cantilever technology. In addition, we will discuss novel concepts in recent research including the use of achiral reagents for chiral sensing with NMR, and mechanical control of chiral sensing. The importance of integration of chiral sensing systems with rapidly developing nanotechnology and nanomaterials is also emphasized.
Topological chiral phonons in center-stacked bilayer triangle lattices
Xu, Xifang; Zhang, Wei; Wang, Jiaojiao; Zhang, Lifa
2018-06-01
Since chiral phonons were found in an asymmetric two-dimensional hexagonal lattice, there has been growing interest in the study of phonon chirality, which were experimentally verified very recently in monolayer tungsten diselenide (2018 Science 359 579). In this work, we find chiral phonons with nontrivial topology in center-stacked bilayer triangle lattices. At the Brillouin-zone corners, (), circularly polarized phonons and nonzero phonon Berry curvature are observed. Moreover, we find that the phonon chirality remain robust with changing sublattice mass ratio and interlayer coupling. The chiral phonons at the valleys are demonstrated in doubler-layer sodium chloride along the [1 1 1] direction. We believe that the findings on topological chiral phonons in triangle lattices will give guidance in the study of chiral phonons in real materials and promote the phononic applications.
Chiral symmetry breaking is permitted in supersymmetric QED
International Nuclear Information System (INIS)
Walker, M.
2000-01-01
Full text: A chirally symmetric theory will generally have a chirally symmetric and a chirally asymmetric solution for the dressed fermionic propagator. It has been claimed that no chirally asymmetric solution for the fermionic propagator exists in supersymmetric QED. This result in the superfield formalism uses a gauge dependent argument whose validity has since been questioned. We present an analogous analysis using the component formalism which demonstrates that chiral symmetry breaking is permitted in this theory. We open the presentation with a brief introduction to supersymmetry, supersymmetric QED, and the superfield formalism. We describe chiral symmetry breaking and the Dyson-Schwinger equation used to analyse it. The derivation of the erroneous theorem claiming the lack of an a chiral propagator is outlined and its flaws discussed. We finish with the equivalent derivation in component fields and our contradictory result
Chiral Rayleigh particles discrimination in dynamic dual optical traps
International Nuclear Information System (INIS)
Carretero, Luis; Acebal, Pablo; Blaya, Salvador
2017-01-01
Highlights: • A chiral optical conveyor belt for enantiomeric separation of nanopar-ticles is numerically demonstrated. • Chiral resolution has been theoretically analyzed for chiral spheres immersed in water. • Electromagnetic fields have been designed for obtaining Chiral selective optical tweezers to separate enantiomers in different spatial regions. - Abstract: A chiral optical conveyor belt for enantiomeric separation of nanoparticles is numerically demonstrated by using different types of counter propagating elliptical Laguerre Gaussian beams with different beam waist and topological charge. The analysis of chiral resolution has been made for particles immersed in water demonstrating that in the analyzed conditions one type of enantiomer is trapped in a deep potential and the others are transported by the chiral conveyor toward another trap located in a different geometrical region.
Chirality detection of enantiomers using twisted optical metamaterials
Zhao, Yang; Askarpour, Amir N.; Sun, Liuyang; Shi, Jinwei; Li, Xiaoqin; Alù, Andrea
2017-01-01
Many naturally occurring biomolecules, such as amino acids, sugars and nucleotides, are inherently chiral. Enantiomers, a pair of chiral isomers with opposite handedness, often exhibit similar physical and chemical properties due to their identical functional groups and composition, yet show different toxicity to cells. Detecting enantiomers in small quantities has an essential role in drug development to eliminate their unwanted side effects. Here we exploit strong chiral interactions with plasmonic metamaterials with specifically designed optical response to sense chiral molecules down to zeptomole levels, several orders of magnitude smaller than what is typically detectable with conventional circular dichroism spectroscopy. In particular, the measured spectra reveal opposite signs in the spectral regime directly associated with different chiral responses, providing a way to univocally assess molecular chirality. Our work introduces an ultrathin, planarized nanophotonic interface to sense chiral molecules with inherently weak circular dichroism at visible and near-infrared frequencies. PMID:28120825
Chiral spiral induced by a strong magnetic field
Directory of Open Access Journals (Sweden)
Abuki Hiroaki
2016-01-01
Full Text Available We study the modification of the chiral phase structure of QCD due to an external magnetic field. We first demonstrate how the effect of magnetic field can systematically be incorporated into a generalized Ginzburg-Landau framework. We then analyze the phase structure in the vicinity of the chiral critical point. In the chiral limit, the effect is found to be so drastic that it brings a “continent” of chiral spiral in the phase diagram, by which the chiral tricritical point is totally washed out. This is the case no matter how small the intensity of magnetic field is. On the other hand, the current quark mass protects the chiral critical point from a weak magnetic field. However, the critical point will eventually be covered by the chiral spiral phase as the magnetic field grows.
Chiral anomaly, Berry phase, and chiral kinetic theory from worldlines in quantum field theory
Mueller, Niklas; Venugopalan, Raju
2018-03-01
In previous work, we outlined a worldline framework that can be used for systematic computations of the chiral magnetic effect (CME) in ultrarelativistic heavy-ion collisions. Towards this end, we first expressed the real part of the fermion determinant in the QCD effective action as a supersymmetric worldline action of spinning, colored, Grassmanian point particles in background gauge fields, with equations of motion that are covariant generalizations of the Bargmann-Michel-Telegdi and Wong equations. The chiral anomaly, in contrast, arises from the phase of the fermion determinant. Remarkably, the latter too can be expressed as a point particle worldline path integral, which can be employed to derive the anomalous axial vector current. We will show here how Berry's phase can be obtained in a consistent nonrelativistic adiabatic limit of the real part of the fermion determinant. Our work provides a general first principles demonstration that the topology of Berry's phase is distinct from that of the chiral anomaly confirming prior arguments by Fujikawa in specific contexts. This suggests that chiral kinetic treatments of the CME in heavy-ion collisions that include Berry's phase alone are incomplete. We outline the elements of a worldline covariant relativistic chiral kinetic theory that captures the physics of how the chiral current is modified by many-body scattering and topological fluctuations.
Hegade, Ravindra Suryakant; De Beer, Maarten; Lynen, Frederic
2017-09-15
Chiral Stationary-Phase Optimized Selectivity Liquid Chromatography (SOSLC) is proposed as a tool to optimally separate mixtures of enantiomers on a set of commercially available coupled chiral columns. This approach allows for the prediction of the separation profiles on any possible combination of the chiral stationary phases based on a limited number of preliminary analyses, followed by automated selection of the optimal column combination. Both the isocratic and gradient SOSLC approach were implemented for prediction of the retention times for a mixture of 4 chiral pairs on all possible combinations of the 5 commercial chiral columns. Predictions in isocratic and gradient mode were performed with a commercially available and with an in-house developed Microsoft visual basic algorithm, respectively. Optimal predictions in the isocratic mode required the coupling of 4 columns whereby relative deviations between the predicted and experimental retention times ranged between 2 and 7%. Gradient predictions led to the coupling of 3 chiral columns allowing baseline separation of all solutes, whereby differences between predictions and experiments ranged between 0 and 12%. The methodology is a novel tool allowing optimizing the separation of mixtures of optical isomers. Copyright © 2017 Elsevier B.V. All rights reserved.
Goldstone bosons in a crystalline chiral phase
Energy Technology Data Exchange (ETDEWEB)
Schramm, Marco
2017-07-24
The phase diagram of strong interaction matter is expected to exhibit a rich structure. Different models have shown, that crystalline phases with a spatially varying chiral condensate can occur in the regime of low temperatures and moderate densities, where they replace the first-order phase transition found for spatially constant order parameters. We investigate this inhomogeneous phase, where in addition to the chiral symmetry, translational and rotational symmetry are broken as well, in a two flavor Nambu--Jona-Lasinio model. The main goal of this work is to describe the Goldstone bosons in this phase, massless excitations that occur for spontaneously broken symmetries. We take one of the simplest possible modulations, the chiral density wave, and show how to derive the quark propagator of the theory analytically, by means of transformations in chiral and momentum space. We apply this to a test case for the gap equation. We show the derivation of Nambu-Goldstone modes in the inhomogeneous phase and find, that for our case only three different modes have to be taken into account. We proceed to calculate the Goldstone boson related to the breaking of spatial symmetry, which can be related to the neutral pion. By evaluating a Bethe-Salpeter equation, we can show, that we have indeed found a Goldstone boson and give its dispersion relation in terms of momenta perpendicular, as well as parallel to the mass modulation.
Chiral damping of magnetic domain walls
Jué , Emilie; Safeer, C. K.; Drouard, Marc; Lopez, Alexandre; Balint, Paul; Buda-Prejbeanu, Liliana; Boulle, Olivier; Auffret, Stephane; Schuhl, Alain; Manchon, Aurelien; Miron, Ioan Mihai; Gaudin, Gilles
2015-01-01
Structural symmetry breaking in magnetic materials is responsible for the existence of multiferroics1, current-induced spin–orbit torques2, 3, 4, 5, 6, 7 and some topological magnetic structures8, 9, 10, 11, 12. In this Letter we report that the structural inversion asymmetry (SIA) gives rise to a chiral damping mechanism, which is evidenced by measuring the field-driven domain-wall (DW) motion in perpendicularly magnetized asymmetric Pt/Co/Pt trilayers. The DW dynamics associated with the chiral damping and those with Dzyaloshinskii–Moriya interaction (DMI) exhibit identical spatial symmetry13, 14, 15, 16, 17, 18, 19. However, both scenarios are differentiated by their time reversal properties: whereas DMI is a conservative effect that can be modelled by an effective field, the chiral damping is purely dissipative and has no influence on the equilibrium magnetic texture. When the DW motion is modulated by an in-plane magnetic field, it reveals the structure of the internal fields experienced by the DWs, allowing one to distinguish the physical mechanism. The chiral damping enriches the spectrum of physical phenomena engendered by the SIA, and is essential for conceiving DW and skyrmion devices owing to its coexistence with DMI (ref. 20).
Vortex in the chiral quark model
Hadasz, Leszek
1995-02-01
We construct the classical vortex solution in the model of chiral field interacting with the non-Abelian SU(2) gauge field. This solution is topologically nontrivial and well localized. We discuss its relevance for effective hadron models based on the flux-tube picture and the possibility of its extension to the higher symmetry gauge groups SU(N).
Goldstone bosons in a crystalline chiral phase
International Nuclear Information System (INIS)
Schramm, Marco
2017-01-01
The phase diagram of strong interaction matter is expected to exhibit a rich structure. Different models have shown, that crystalline phases with a spatially varying chiral condensate can occur in the regime of low temperatures and moderate densities, where they replace the first-order phase transition found for spatially constant order parameters. We investigate this inhomogeneous phase, where in addition to the chiral symmetry, translational and rotational symmetry are broken as well, in a two flavor Nambu--Jona-Lasinio model. The main goal of this work is to describe the Goldstone bosons in this phase, massless excitations that occur for spontaneously broken symmetries. We take one of the simplest possible modulations, the chiral density wave, and show how to derive the quark propagator of the theory analytically, by means of transformations in chiral and momentum space. We apply this to a test case for the gap equation. We show the derivation of Nambu-Goldstone modes in the inhomogeneous phase and find, that for our case only three different modes have to be taken into account. We proceed to calculate the Goldstone boson related to the breaking of spatial symmetry, which can be related to the neutral pion. By evaluating a Bethe-Salpeter equation, we can show, that we have indeed found a Goldstone boson and give its dispersion relation in terms of momenta perpendicular, as well as parallel to the mass modulation.
Wave propagation retrieval method for chiral metamaterials
DEFF Research Database (Denmark)
Andryieuski, Andrei; Malureanu, Radu; Lavrinenko, Andrei
2010-01-01
In this paper we present the wave propagation method for the retrieving of effective properties of media with circularly polarized eigenwaves, in particularly for chiral metamaterials. The method is applied for thick slabs and provides bulk effective parameters. Its strong sides are the absence...
Chiral damping of magnetic domain walls
Jué, Emilie
2015-12-21
Structural symmetry breaking in magnetic materials is responsible for the existence of multiferroics1, current-induced spin–orbit torques2, 3, 4, 5, 6, 7 and some topological magnetic structures8, 9, 10, 11, 12. In this Letter we report that the structural inversion asymmetry (SIA) gives rise to a chiral damping mechanism, which is evidenced by measuring the field-driven domain-wall (DW) motion in perpendicularly magnetized asymmetric Pt/Co/Pt trilayers. The DW dynamics associated with the chiral damping and those with Dzyaloshinskii–Moriya interaction (DMI) exhibit identical spatial symmetry13, 14, 15, 16, 17, 18, 19. However, both scenarios are differentiated by their time reversal properties: whereas DMI is a conservative effect that can be modelled by an effective field, the chiral damping is purely dissipative and has no influence on the equilibrium magnetic texture. When the DW motion is modulated by an in-plane magnetic field, it reveals the structure of the internal fields experienced by the DWs, allowing one to distinguish the physical mechanism. The chiral damping enriches the spectrum of physical phenomena engendered by the SIA, and is essential for conceiving DW and skyrmion devices owing to its coexistence with DMI (ref. 20).
Viscoelastic modes in chiral liquid crystals
Indian Academy of Sciences (India)
amit@fs.rri.local.net (Amit Kumar Agarwal)
our studies on the viscoelastic modes of some chiral liquid crystals using dynamic light scattering. We discuss viscoelastic ... In the vicinity of the direct beam for a sample aligned in the Bragg mode and. 297 ... experimental investigations on these modes. Duke and Du ..... scattering volume is not true in practice. In an actual ...
Separation of Chiral Active Pharmaceutical Ingredients
DEFF Research Database (Denmark)
Chaaban, Joussef Hussein
is regarded as a first step towards a fully continuous PC process. The current knowledge of the importance of crystallization processes in the pharmaceutical industry and the complex thermodynamic and kinetic phenomena accompanied with the separation of chiral compounds are addressed. The experimental work...
Anion-π Catalysts with Axial Chirality.
Wang, Chao; Matile, Stefan
2017-09-04
The idea of anion-π catalysis is to stabilize anionic transition states by anion-π interactions on aromatic surfaces. For asymmetric anion-π catalysis, π-acidic surfaces have been surrounded with stereogenic centers. This manuscript introduces the first anion-π catalysts that operate with axial chirality. Bifunctional catalysts with tertiary amine bases next to π-acidic naphthalenediimide planes are equipped with a bulky aromatic substituent in the imide position to produce separable atropisomers. The addition of malonic acid half thioesters to enolate acceptors is used for evaluation. In the presence of a chiral axis, the selective acceleration of the disfavored but relevant enolate addition was much better than with point chirality, and enantioselectivity could be observed for the first time for this reaction with small-molecule anion-π catalysts. Enantioselectivity increased with the π acidity of the π surface, whereas the addition of stereogenic centers around the aromatic plane did not cause further improvements. These results identify axial chirality of the active aromatic plane generated by atropisomerism as an attractive strategy for asymmetric anion-π catalysis. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
Orientifold Planar Equivalence: The Chiral Condensate
DEFF Research Database (Denmark)
Armoni, Adi; Lucini, Biagio; Patella, Agostino
2008-01-01
The recently introduced orientifold planar equivalence is a promising tool for solving non-perturbative problems in QCD. One of the predictions of orientifold planar equivalence is that the chiral condensates of a theory with $N_f$ flavours of Dirac fermions in the symmetric (or antisymmetric...
Hamiltonian formulation of anomaly free chiral bosons
International Nuclear Information System (INIS)
Abdalla, E.; Abdalla, M.C.B.; Devecchi, F.P.; Zadra, A.
1988-01-01
Starting out of an anomaly free Lagrangian formulation for chiral scalars, which a Wess-Zumino Term (to cancel the anomaly), we formulate the corresponding hamiltonian problem. Ther we use the (quantum) Siegel invariance to choose a particular, which turns out coincide with the obtained by Floreanini and Jackiw. (author) [pt
Mirror fermions in chiral gauge theories
International Nuclear Information System (INIS)
Montvay, I.
1992-06-01
Mirror fermions appear naturally in lattice formulations of the standard model. The phenomenological limits on their existence and discovery limits at future colliders are discussed. After an introduction of lattice actions for chiral Yukawa-models, a recent numerical simulation is presented. In particular, the emerging phase structures and features of the allowed region in renormalized couplings are discussed. (orig.)
ISOSPIN BREAKING AND THE CHIRAL CONDENSATE.
Energy Technology Data Exchange (ETDEWEB)
CREUTZ, M.
2005-07-25
With two degenerate quarks, the chiral condensate exhibits a jump as the quark masses pass through zero. I discuss how this single transition splits into two Ising like transitions when the quarks are made non-degenerate. The order parameter is the expectation of the neutral pion field. The transitions represent long distance coherent phenomena occurring without the Dirac operator having vanishingly small eigenvalues.
Chiral discrimination in biomimetic systems: Phenylalanine
Indian Academy of Sciences (India)
Chiral discrimination and recognition is important in peptide biosynthesis, amino acid synthesis and drug designing. Detailed structural information is available about the peptide synthesis in ribosome. However, no detailed study is available about the discrimination in peptide synthesis. We study the conformational energy ...
Chiral symmetry breaking in finite quantum electrodynamics
International Nuclear Information System (INIS)
Montero, J.C.; Pleitez, V.
1987-01-01
The dynamical breakdown of chiral symmetry in a finite Abelian gauge theory using a variational approach for the effective potential for composite operators is discussed. It is shown that, at least in a variational approach, the fermion either remains massless or gets a dynamical mass for every non-zero coupling constant. (Author) [pt
Theory of conductivity of chiral particles
International Nuclear Information System (INIS)
Kailasvuori, Janik; Šopík, Břetislav; Trushin, Maxim
2013-01-01
In this methodology focused paper we scrutinize the application of the band-coherent Boltzmann equation approach to calculating the conductivity of chiral particles. As the ideal testing ground we use the two-band kinetic Hamiltonian with an N-fold chiral twist that arises in a low-energy description of charge carriers in rhombohedrally stacked multilayer graphene. To understand the role of chirality in the conductivity of such particles we also consider the artificial model with the chiral winding number decoupled from the power of the dispersion. We first utilize the approximate but analytically solvable band-coherent Boltzmann approach including the ill-understood principal value terms that are a byproduct of several quantum many-body theory derivations of Boltzmann collision integrals. Further on, we employ the finite-size Kubo formula with the exact diagonalization of the total Hamiltonian perturbed by disorder. Finally, we compare several choices of Ansatz in the derivation of the Boltzmann equation according to the qualitative agreement between the Boltzmann and Kubo conductivities. We find that the best agreement can be reached in the approach where the principal value terms in the collision integral are absent. (paper)
Realization of chiral symmetry in the ERG
International Nuclear Information System (INIS)
Echigo, Yoshio; Igarashi, Yuji
2011-01-01
We discuss within the framework of the ERG how chiral symmetry is realized in a linear σ model. A generalized Ginsparg-Wilson relation is obtained from the Ward-Takahashi identities for the Wilson action assumed to be bilinear in the Dirac fields. We construct a family of its non-perturbative solutions. The family generates the most general solutions to the Ward-Takahashi identities. Some special solutions are discussed. For each solution in this family, chiral symmetry is realized in such a way that a change in the Wilson action under non-linear symmetry transformation is canceled with a change in the functional measure. We discuss that the family of solutions reduces via a field redefinition to a family of the Wilson actions with some composite object of the scalar fields which has a simple transformation property. For this family, chiral symmetry is linearly realized with a continuum analog of the operator extension of γ 5 used on the lattice. We also show that there exist some appropriate Dirac fields which obey the standard chiral transformations with γ 5 in contrast to the lattice case. Their Yukawa interaction with scalars, however, becomes non-linear. (author)
Energy Technology Data Exchange (ETDEWEB)
Light-Wahl, K.J.; Winger, B.E.; Rockwood, A.L.; Smith, R.D.
1992-06-01
Mild (capillary) interface conditions which do not completely desolvate the ions of proteins in electrospray ionization mass spectrometry (ESI-MS) may be required to probe the higher order structures and weak associations. For the small protein bovine ubiquitin, two ion distributions (unsolvated ions and unresolved solvated ions) were observed. The resolvable solvation for leucine-enkephalin with methanol and water shows that the use of countercurrent N{sub 2} flow at the capillary affects the solvation observed. 2 figs. (DLC)
Chirality and angular momentum in optical radiation
Coles, Matt M.; Andrews, David L.
2012-06-01
This paper develops, in precise quantum electrodynamic terms, photonic attributes of the “optical chirality density,” one of several measures long known to be conserved quantities for a vacuum electromagnetic field. The analysis lends insights into some recent interpretations of chiroptical experiments, in which this measure, and an associated chirality flux, have been treated as representing physically distinctive “superchiral” phenomena. In the fully quantized formalism the chirality density is promoted to operator status, whose exploration with reference to an arbitrary polarization basis reveals relationships to optical angular momentum and helicity operators. Analyzing multimode beams with complex wave-front structures, notably Laguerre-Gaussian modes, affords a deeper understanding of the interplay between optical chirality and optical angular momentum. By developing theory with due cognizance of the photonic character of light, it emerges that only the spin-angular momentum of light is engaged in such observations. Furthermore, it is shown that these prominent measures of the helicity of chiral electromagnetic radiation have a common basis in differences between the populations of optical modes associated with angular momenta of opposite sign. Using a calculation of the rate of circular dichroism as an example, with coherent states to model the electromagnetic field, it is discovered that two terms contribute to the differential effect. The primary contribution relates to the difference in left- and right-handed photon populations; the only other contribution, which displays a sinusoidal distance dependence corresponding to the claim of nodal enhancements, is connected with the quantum photon number-phase uncertainty relation. From the full analysis, it appears that the term “superchiral” can be considered redundant.
Quenched QED in the chiral limit
International Nuclear Information System (INIS)
Vandermark, S.W.
1993-01-01
The main goal in this project has been to understand, through analytical methods, whether there could be a continuum limit for QED. This possibility is motivated by recent lattice simulations on quenched QED which apparently exhibit a chiral phase transition at strong coupling in the chiral limit. Another goal is to develop a novel perturbation expansion which may also be usefully applied to other theories. The author begins with the general expression for the chiral order parameter, (bar ψψ), in the quenched limit of euclidean QED, where the number of fermion flavors goes to zero, using the path integral formulation. A cutoff scale, Λ, is introduced into the photon propagator and a new expansion, the open-quotes wormhole expansion,close quotes in powers of Λ 2 /m 2 , where m is the fermion mass, is derived. Graphical rules for the wormhole expansion of left-angle bar ψψ right-angle are described in detail. The author then devises algorithms to generate recursively the graphs at each successive order and to perform the loop momentum integral and γ matrix trace involved in the evaluation of each graph. These algorithms are implemented in Mathmatica and the left-angle bar ψψ right-angle expansion is carried out to order (Λ 2 / m 2 ) 6 . The author employs pade techniques to extrapolate this expansion to the chiral limit (Λ 2 /m 2 → ∞) and looks for a singularity at strong coupling to signal a phase transition. Indications have been found that there may be a phase transition but apparently there are not enough terms in the wormhole expansion to attain stability in our pade analysis. The author therefore cannot conclude that there is a chiral phase transition, although the results are consistent with the existence of one
Mori, Taizo; Sharma, Anshul; Hegmann, Torsten
2016-01-26
Chirality is a fundamental scientific concept best described by the absence of mirror symmetry and the inability to superimpose an object onto its mirror image by translation and rotation. Chirality is expressed at almost all molecular levels, from single molecules to supramolecular systems, and present virtually everywhere in nature. Here, to explore how chirality propagates from a chiral nanoscale surface, we study gold nanoparticles functionalized with axially chiral binaphthyl molecules. In particular, we synthesized three enantiomeric pairs of chiral ligand-capped gold nanoparticles differing in size, curvature, and ligand density to tune the chirality transfer from nanoscale solid surfaces to a bulk anisotropic liquid crystal medium. Ultimately, we are examining how far the chirality from a nanoparticle surface reaches into a bulk material. Circular dichroism spectra of the gold nanoparticles decorated with binaphthyl thiols confirmed that the binaphthyl moieties form a cisoid conformation in isotropic organic solvents. In the chiral nematic liquid crystal phase, induced by dispersing the gold nanoparticles into an achiral anisotropic nematic liquid crystal solvent, the binaphthyl moieties on the nanoparticle surface form a transoid conformation as determined by imaging the helical twist direction of the induced cholesteric phase. This suggests that the ligand density on the nanoscale metal surfaces provides a dynamic space to alter and adjust the helicity of binaphthyl derivatives in response to the ordering of the surrounding medium. The helical pitch values of the induced chiral nematic phase were determined, and the helical twisting power (HTP) of the chiral gold nanoparticles calculated to elucidate the chirality transfer efficiency of the binaphthyl ligand capped gold nanoparticles. Remarkably, the HTP increases with increasing diameter of the particles, that is, the efficiency of the chirality transfer of the binaphthyl units bound to the nanoparticle
Nonequilibrium quantum solvation with a time-dependent Onsager cavity
Kirchberg, H.; Nalbach, P.; Thorwart, M.
2018-04-01
We formulate a theory of nonequilibrium quantum solvation in which parameters of the solvent are explicitly depending on time. We assume in a simplest approach a spherical molecular Onsager cavity with a time-dependent radius. We analyze the relaxation properties of a test molecular point dipole in a dielectric solvent and consider two cases: (i) a shrinking Onsager sphere and (ii) a breathing Onsager sphere. Due to the time-dependent solvent, the frequency-dependent response function of the dipole becomes time-dependent. For a shrinking Onsager sphere, the dipole relaxation is in general enhanced. This is reflected in a temporally increasing linewidth of the absorptive part of the response. Furthermore, the effective frequency-dependent response function shows two peaks in the absorptive part which are symmetrically shifted around the eigenfrequency. By contrast, a breathing sphere reduces damping as compared to the static sphere. Interestingly, we find a non-monotonous dependence of the relaxation rate on the breathing rate and a resonant suppression of damping when both rates are comparable. Moreover, the linewidth of the absorptive part of the response function is strongly reduced for times when the breathing sphere reaches its maximal extension.
Cluster Formation of Polyphilic Molecules Solvated in a DPPC Bilayer
Directory of Open Access Journals (Sweden)
Xiang-Yang Guo
2017-10-01
Full Text Available We analyse the initial stages of cluster formation of polyphilic additive molecules which are solvated in a dipalmitoylphosphatidylcholine (DPPC lipid bilayer. Our polyphilic molecules comprise an aromatic (trans-bilayer core domain with (out-of-bilayer glycerol terminations, complemented with a fluorophilic and an alkyl side chain, both of which are confined within the aliphatic segment of the bilayer. Large-scale molecular dynamics simulations (1 μ s total duration of a set of six of such polyphilic additives reveal the initial steps towards supramolecular aggregation induced by the specific philicity properties of the molecules. For our intermediate system size of six polyphiles, the transient but recurrent formation of a trimer is observed on a characteristic timescale of about 100 ns. The alkane/perfluoroalkane side chains show a very distinct conformational distribution inside the bilayer thanks to their different philicity, despite their identical anchoring in the trans-bilayer segment of the polyphile. The diffusive mobility of the polyphilic additives is about the same as that of the surrounding lipids, although it crosses both bilayer leaflets and tends to self-associate.
Ionic strength independence of charge distributions in solvation of biomolecules
Energy Technology Data Exchange (ETDEWEB)
Virtanen, J. J. [Department of Chemistry, University of Chicago, Chicago, Illinois 60637 (United States); James Franck Institute, University of Chicago, Chicago, Illinois 60637 (United States); Sosnick, T. R. [Department of Biochemistry and Molecular Biology, Institute for Biophysical Dynamics, University of Chicago, Chicago, Illinois 60637 (United States); Computation Institute, University of Chicago, Chicago, Illinois 60637 (United States); Freed, K. F. [Department of Chemistry, University of Chicago, Chicago, Illinois 60637 (United States); James Franck Institute, University of Chicago, Chicago, Illinois 60637 (United States); Computation Institute, University of Chicago, Chicago, Illinois 60637 (United States)
2014-12-14
Electrostatic forces enormously impact the structure, interactions, and function of biomolecules. We perform all-atom molecular dynamics simulations for 5 proteins and 5 RNAs to determine the dependence on ionic strength of the ion and water charge distributions surrounding the biomolecules, as well as the contributions of ions to the electrostatic free energy of interaction between the biomolecule and the surrounding salt solution (for a total of 40 different biomolecule/solvent combinations). Although water provides the dominant contribution to the charge density distribution and to the electrostatic potential even in 1M NaCl solutions, the contributions of water molecules and of ions to the total electrostatic interaction free energy with the solvated biomolecule are comparable. The electrostatic biomolecule/solvent interaction energies and the total charge distribution exhibit a remarkable insensitivity to salt concentrations over a huge range of salt concentrations (20 mM to 1M NaCl). The electrostatic potentials near the biomolecule's surface obtained from the MD simulations differ markedly, as expected, from the potentials predicted by continuum dielectric models, even though the total electrostatic interaction free energies are within 11% of each other.
Molecular hydrogen solvated in water – A computational study
International Nuclear Information System (INIS)
Śmiechowski, Maciej
2015-01-01
The aqueous hydrogen molecule is studied with molecular dynamics simulations at ambient temperature and pressure conditions, using a newly developed flexible and polarizable H 2 molecule model. The design and implementation of this model, compatible with an existing flexible and polarizable force field for water, is presented in detail. The structure of the hydration layer suggests that first-shell water molecules accommodate the H 2 molecule without major structural distortions and two-dimensional, radial-angular distribution functions indicate that as opposed to strictly tangential, the orientation of these water molecules is such that the solute is solvated with one of the free electron pairs of H 2 O. The calculated self-diffusion coefficient of H 2 (aq) agrees very well with experimental results and the time dependence of mean square displacement suggests the presence of caging on a time scale corresponding to hydrogen bond network vibrations in liquid water. Orientational correlation function of H 2 experiences an extremely short-scale decay, making the H 2 –H 2 O interaction potential essentially isotropic by virtue of rotational averaging. The inclusion of explicit polarizability in the model allows for the calculation of Raman spectra that agree very well with available experimental data on H 2 (aq) under differing pressure conditions, including accurate reproduction of the experimentally noted trends with solute pressure or concentration
Ionic strength independence of charge distributions in solvation of biomolecules
International Nuclear Information System (INIS)
Virtanen, J. J.; Sosnick, T. R.; Freed, K. F.
2014-01-01
Electrostatic forces enormously impact the structure, interactions, and function of biomolecules. We perform all-atom molecular dynamics simulations for 5 proteins and 5 RNAs to determine the dependence on ionic strength of the ion and water charge distributions surrounding the biomolecules, as well as the contributions of ions to the electrostatic free energy of interaction between the biomolecule and the surrounding salt solution (for a total of 40 different biomolecule/solvent combinations). Although water provides the dominant contribution to the charge density distribution and to the electrostatic potential even in 1M NaCl solutions, the contributions of water molecules and of ions to the total electrostatic interaction free energy with the solvated biomolecule are comparable. The electrostatic biomolecule/solvent interaction energies and the total charge distribution exhibit a remarkable insensitivity to salt concentrations over a huge range of salt concentrations (20 mM to 1M NaCl). The electrostatic potentials near the biomolecule's surface obtained from the MD simulations differ markedly, as expected, from the potentials predicted by continuum dielectric models, even though the total electrostatic interaction free energies are within 11% of each other
Farajtabar, Ali; Jaberi, Fatemeh; Gharib, Farrokh
2011-12-01
The solvatochromic properties of the free base and the protonated 5, 10, 15, 20-tetrakis(4-sulfonatophenyl)porphyrin (TPPS) were studied in pure water, methanol, ethanol (protic solvents), dimethylsulfoxide, DMSO, (non-protic solvent), and their corresponding aqueous-organic binary mixed solvents. The correlation of the empirical solvent polarity scale ( ET) values of TPPS with composition of the solvents was analyzed by the solvent exchange model of Bosch and Roses to clarify the preferential solvation of the probe dyes in the binary mixed solvents. The solvation shell composition and the synergistic effects in preferential solvation of the solute dyes were investigated in terms of both solvent-solvent and solute-solvent interactions and also, the local mole fraction of each solvent composition was calculated in cybotactic region of the probe. The effective mole fraction variation may provide significant physico-chemical insights in the microscopic and molecular level of interactions between TPPS species and the solvent components and therefore, can be used to interpret the solvent effect on kinetics and thermodynamics of TPPS. The obtained results from the preferential solvation and solvent-solvent interactions have been successfully applied to explain the variation of equilibrium behavior of protonation of TPPS occurring in aqueous organic mixed solvents of methanol, ethanol and DMSO.
Energy Technology Data Exchange (ETDEWEB)
Knippschild, Bastian
2012-03-05
Quantum Chromodynamics (QCD) is the theory of strong interactions, one of the four fundamental forces in our Universe. It describes the interaction of gluons and quarks which build up hadrons like protons and neutrons. Most of the visible matter in our universe is made of protons and neutrons. Hence, we are interested in their fundamental properties like their masses, their distribution of charge and their shape. The only known theoretical, non-perturbative and ab initio method to investigate hadron properties at low energies is lattice Quantum Chromodynamics (lattice QCD). However, up-to-date simulations (especially for baryonic quantities) do not achieve the accuracy of experiments. In fact, current simulations do not even reproduce the experimental values for the form factors. The question arises wether these deviations can be explained by systematic effects in lattice QCD simulations. This thesis is about the computation of nucleon form factors and other hadronic quantities from lattice QCD. So called Wilson fermions are used and the u- and d-quarks are treated fully dynamically. The simulations were performed using gauge ensembles with a range of lattice spacings, volumes and pion masses. First of all, the lattice spacing was set to be able to make contact between the lattice results and their experimental complement and to be able to perform a continuum extrapolation. The light quark mass has been computed and found to be m{sub ud}{sup MS}(2 GeV)=3.03(17)(38) MeV. This value is in good agreement with values from experiments and other lattice determinations. Electro-magnetic and axial form factors of the nucleon have been calculated. From these form factors the nucleon radii and the coupling constants were computed. The different ensembles enabled us to investigate systematically the dependence of these quantities on the volume, the lattice spacing and the pion mass. Finally we perform a continuum extrapolation and chiral extrapolations to the physical point
International Nuclear Information System (INIS)
Knippschild, Bastian
2012-01-01
Quantum Chromodynamics (QCD) is the theory of strong interactions, one of the four fundamental forces in our Universe. It describes the interaction of gluons and quarks which build up hadrons like protons and neutrons. Most of the visible matter in our universe is made of protons and neutrons. Hence, we are interested in their fundamental properties like their masses, their distribution of charge and their shape. The only known theoretical, non-perturbative and ab initio method to investigate hadron properties at low energies is lattice Quantum Chromodynamics (lattice QCD). However, up-to-date simulations (especially for baryonic quantities) do not achieve the accuracy of experiments. In fact, current simulations do not even reproduce the experimental values for the form factors. The question arises whether these deviations can be explained by systematic effects in lattice QCD simulations. This thesis is about the computation of nucleon form factors and other hadronic quantities from lattice QCD. So called Wilson fermions are used and the u- and d-quarks are treated fully dynamically. The simulations were performed using gauge ensembles with a range of lattice spacings, volumes and pion masses. First of all, the lattice spacing was set to be able to make contact between the lattice results and their experimental complement and to be able to perform a continuum extrapolation. The light quark mass has been computed and found to be m ud MS (2 GeV)=3.03(17)(38) MeV. This value is in good agreement with values from experiments and other lattice determinations. Electro-magnetic and axial form factors of the nucleon have been calculated. From these form factors the nucleon radii and the coupling constants were computed. The different ensembles enabled us to investigate systematically the dependence of these quantities on the volume, the lattice spacing and the pion mass. Finally we perform a continuum extrapolation and chiral extrapolations to the physical point. In
Light-front realization of chiral symmetry breaking
International Nuclear Information System (INIS)
Itakura, Kazunori; Maedan, Shinji
2001-01-01
We discuss a description of chiral symmetry breaking in the light-front (LF) formalism. Based on careful analyses of several modes, we give clear answers to the following three fundamental questions: (i) What is the difference between the LF chiral transformation and the ordinary chiral transformation? (ii) How does a gap equation for the chiral condensate emerge? (iii) What is the consequence of the coexistence of a nonzero chiral condensate and the trivial Fock vacuum? The answer to Question (i) is given through a classical analysis of each model. Question (ii) is answered based on our recognition of the importance of characteristic constraints, such as the zero-mode and fermionic constraints. Question (iii) is intimately related to another important problem, reconciliation of the nonzero chiral condensate ≠ 0 and the invariance of the vacuum under the LF chiral transformation Q 5 LF | 0> = 0. This and Question (iii) are understood in terms of the modified chiral transformation laws of the dependent variables. The characteristic ways in which the chiral symmetry breaking is realized are that the chiral charge Q 5 LF is no longer conserved and that the transformation of the scalar and pseudoscalar fields is modified. We also discuss other outcomes, such as the light-cone wave function of the pseudoscalar meson in the Nambu-Jona-Lasinio model. (author)
Chiral corrections to the Adler-Weisberger sum rule
Beane, Silas R.; Klco, Natalie
2016-12-01
The Adler-Weisberger sum rule for the nucleon axial-vector charge, gA , offers a unique signature of chiral symmetry and its breaking in QCD. Its derivation relies on both algebraic aspects of chiral symmetry, which guarantee the convergence of the sum rule, and dynamical aspects of chiral symmetry breaking—as exploited using chiral perturbation theory—which allow the rigorous inclusion of explicit chiral symmetry breaking effects due to light-quark masses. The original derivations obtained the sum rule in the chiral limit and, without the benefit of chiral perturbation theory, made various attempts at extrapolating to nonvanishing pion masses. In this paper, the leading, universal, chiral corrections to the chiral-limit sum rule are obtained. Using PDG data, a recent parametrization of the pion-nucleon total cross sections in the resonance region given by the SAID group, as well as recent Roy-Steiner equation determinations of subthreshold amplitudes, threshold parameters, and correlated low-energy constants, the Adler-Weisberger sum rule is confronted with experimental data. With uncertainty estimates associated with the cross-section parametrization, the Goldberger-Treimann discrepancy, and the truncation of the sum rule at O (Mπ4) in the chiral expansion, this work finds gA=1.248 ±0.010 ±0.007 ±0.013 .
Dirac operator, chirality and random matrix theory
International Nuclear Information System (INIS)
Pullirsch, R.
2001-05-01
Quantum Chromodynamics (QCD) is considered to be the correct theory which describes quarks and gluons and, thus, all strong interaction phenomena from the fundamental forces of nature. However, important properties of QCD such as the physical mechanism of color confinement and the spontaneous breaking of chiral symmetry are still not completely understood and under extensive discussion. Analytical calculations are limited, because in the low-energy regime where quarks are confined, application of perturbation theory is restricted due to the large gluon coupling. A powerful tool to investigate numerically and analytically the non-perturbative region is provided by the lattice formulation of QCD. From Monte Carlo simulations of lattice QCD we know that chiral symmetry is restored above a critical temperature. As the chiral condensate is connected to the spectral density of the Dirac operator via the Banks-Casher relation, the QCD Dirac spectrum is an interesting object for detailed studies. In search for an analytical expression of the infrared limit of the Dirac spectrum it has been realized that chiral random-matrix theory (chRMT) is a suitable tool to compare with the distribution and the correlations of the small Dirac eigenvalues. Further, it has been shown that the correlations of eigenvalues on the scale of mean level spacings are universal for complex physical systems and are given by random-matrix theory (Rm). This has been formulated as the Baghouse-Giannoni-Schmit conjecture which states that spectral correlations of a classically chaotic system are given by RMT on the quantum level. The aim of this work is to analyze the relationship between chiral phase transitions and chaos to order transitions in quantum field theories. We study the eigenvalues of the Dirac operator for Quantum Electrodynamics (QED) with compact gauge group U(1) on the lattice. This theory shows chiral symmetry breaking and confinement in the strong coupling region. Although being
Breaking the polar-nonpolar division in solvation free energy prediction.
Wang, Bao; Wang, Chengzhang; Wu, Kedi; Wei, Guo-Wei
2018-02-05
Implicit solvent models divide solvation free energies into polar and nonpolar additive contributions, whereas polar and nonpolar interactions are inseparable and nonadditive. We present a feature functional theory (FFT) framework to break this ad hoc division. The essential ideas of FFT are as follows: (i) representability assumption: there exists a microscopic feature vector that can uniquely characterize and distinguish one molecule from another; (ii) feature-function relationship assumption: the macroscopic features, including solvation free energy, of a molecule is a functional of microscopic feature vectors; and (iii) similarity assumption: molecules with similar microscopic features have similar macroscopic properties, such as solvation free energies. Based on these assumptions, solvation free energy prediction is carried out in the following protocol. First, we construct a molecular microscopic feature vector that is efficient in characterizing the solvation process using quantum mechanics and Poisson-Boltzmann theory. Microscopic feature vectors are combined with macroscopic features, that is, physical observable, to form extended feature vectors. Additionally, we partition a solvation dataset into queries according to molecular compositions. Moreover, for each target molecule, we adopt a machine learning algorithm for its nearest neighbor search, based on the selected microscopic feature vectors. Finally, from the extended feature vectors of obtained nearest neighbors, we construct a functional of solvation free energy, which is employed to predict the solvation free energy of the target molecule. The proposed FFT model has been extensively validated via a large dataset of 668 molecules. The leave-one-out test gives an optimal root-mean-square error (RMSE) of 1.05 kcal/mol. FFT predictions of SAMPL0, SAMPL1, SAMPL2, SAMPL3, and SAMPL4 challenge sets deliver the RMSEs of 0.61, 1.86, 1.64, 0.86, and 1.14 kcal/mol, respectively. Using a test set of 94
Hydrophilic Solvation Dominates the Terahertz Fingerprint of Amino Acids in Water.
Esser, Alexander; Forbert, Harald; Sebastiani, Federico; Schwaab, Gerhard; Havenith, Martina; Marx, Dominik
2018-02-01
Spectroscopy in the terahertz frequency regime is a sensitive tool to probe solvation-induced effects in aqueous solutions. Yet, a systematic understanding of spectral lineshapes as a result of distinct solvation contributions remains terra incognita. We demonstrate that modularization of amino acids in terms of functional groups allows us to compute their distinct contributions to the total terahertz response. Introducing the molecular cross-correlation analysis method provides unique access to these site-specific contributions. Equivalent groups in different amino acids lead to look-alike spectral contributions, whereas side chains cause characteristic but additive complexities. Specifically, hydrophilic solvation of the zwitterionic groups in valine and glycine leads to similar terahertz responses which are fully decoupled from the side chain. The terahertz response due to H-bonding within the large hydrophobic solvation shell of valine turns out to be nearly indistinguishable from that in bulk water in direct comparison to the changes imposed by the charged functional groups that form strong H-bonds with their hydration shells. Thus, the hydrophilic groups and their solvation shells dominate the terahertz absorption difference, while on the same intensity scale, the influence of hydrophobic water can be neglected.
Duignan, Timothy T.; Baer, Marcel D.; Schenter, Gregory K.; Mundy, Chistopher J.
2017-10-01
Determining the solvation free energies of single ions in water is one of the most fundamental problems in physical chemistry and yet many unresolved questions remain. In particular, the ability to decompose the solvation free energy into simple and intuitive contributions will have important implications for models of electrolyte solution. Here, we provide definitions of the various types of single ion solvation free energies based on different simulation protocols. We calculate solvation free energies of charged hard spheres using density functional theory interaction potentials with molecular dynamics simulation and isolate the effects of charge and cavitation, comparing to the Born (linear response) model. We show that using uncorrected Ewald summation leads to unphysical values for the single ion solvation free energy and that charging free energies for cations are approximately linear as a function of charge but that there is a small non-linearity for small anions. The charge hydration asymmetry for hard spheres, determined with quantum mechanics, is much larger than for the analogous real ions. This suggests that real ions, particularly anions, are significantly more complex than simple charged hard spheres, a commonly employed representation.
Solvation pressure as real pressure: I. Ethanol and starch under negative pressure
Uden, N W A V; Faux, D A; Tanczos, A C; Howlin, B; Dunstan, D J
2003-01-01
The reality of the solvation pressure generated by the cohesive energy density of liquids is demonstrated by three methods. Firstly, the Raman spectrum of ethanol as a function of cohesive energy density (solvation pressure) in ethanol-water and ethanol-chloroform mixtures is compared with the Raman spectrum of pure ethanol under external hydrostatic pressure and the solvation pressure and hydrostatic pressure are found to be equivalent for some transitions. Secondly, the bond lengths of ethanol are calculated by molecular dynamics modelling for liquid ethanol under pressure and for ethanol vapour. The difference in bond lengths between vapour and liquid are found to be equivalent to the solvation pressure for the C-H sub 3 , C-H sub 2 and O-H bond lengths, with discrepancies for the C-C and C-O bond lengths. Thirdly, the pressure-induced gelation of potato starch is measured in pure water and in mixtures of water and ethanol. The phase transition pressure varies in accordance with the change in solvation pre...
Sundararaman, Ravishankar; Letchworth-Weaver, Kendra; Schwarz, Kathleen A.
2018-04-01
Reliable first-principles calculations of electrochemical processes require accurate prediction of the interfacial capacitance, a challenge for current computationally efficient continuum solvation methodologies. We develop a model for the double layer of a metallic electrode that reproduces the features of the experimental capacitance of Ag(100) in a non-adsorbing, aqueous electrolyte, including a broad hump in the capacitance near the potential of zero charge and a dip in the capacitance under conditions of low ionic strength. Using this model, we identify the necessary characteristics of a solvation model suitable for first-principles electrochemistry of metal surfaces in non-adsorbing, aqueous electrolytes: dielectric and ionic nonlinearity, and a dielectric-only region at the interface. The dielectric nonlinearity, caused by the saturation of dipole rotational response in water, creates the capacitance hump, while ionic nonlinearity, caused by the compactness of the diffuse layer, generates the capacitance dip seen at low ionic strength. We show that none of the previously developed solvation models simultaneously meet all these criteria. We design the nonlinear electrochemical soft-sphere solvation model which both captures the capacitance features observed experimentally and serves as a general-purpose continuum solvation model.
Energy Technology Data Exchange (ETDEWEB)
Bhatia, Harsh [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Gyulassy, Attila [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Ong, Mitchell [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Lordi, Vincenzo [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Draeger, Erik [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Pask, John [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Pascucci, Valerio [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Bremer, Peer -Timo [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
2016-09-27
The performance of lithium-ion batteries is strongly influenced by the ionic conductivity of the electrolyte, which depends on the speed at which Li ions migrate across the cell and relates to their solvation structure. The choice of solvent can greatly impact, both, the solvation and diffusivity of Li ions. In this work, we present our application of the topological techniques to extract and predict such behavior in the data generated by the first-principles molecular dynamics simulation of Li ions in an important organic solvent -ethylene carbonate. More specifically, we use the scalar topology of the electron charge density field to analyze the evolution of the solvation structures. This allows us to derive a parameter-free bond definition for lithium-oxygen bonds, to provide a quantitative measure for bond strength, and to understand the regions of influence of each atom in the simulation. This has provided new insights into how and under what conditions certain bonds may form and break. As a result, we can identify and, more importantly, predict, unstable configurations in solvation structures. This can be very useful in understanding when small changes to the atoms' movements can cause significantly different bond structures to evolve. Ultimately, this promises to allow scientists to explore lithium ion solvation and diffusion more systematically, with the aim of new insights and potentially accelerating the calculations themselves.
Belinsky, Moisey I
2016-05-02
The rotation behavior of the vector chirality κ, scalar chirality χ, and magnetization M in the rotating magnetic field H1 is considered for the V3 and Cu3 nanomagnets, in which the Dzialoshinsky-Moriya coupling is active. The polar rotation of the field H1 of the given strength H1 results in the energy spectrum characterized by different vector and scalar chiralities in the ground and excited states. The magnetochiral correlations between the vector and scalar chiralities, energy, and magnetization in the rotating field were considered. Under the uniform polar rotation of the field H1, the ground-state chirality vector κI performs sawtooth oscillations and the magnetization vector MI performs the sawtooth oscillating rotation that is accompanied by the correlated transformation of the scalar chirality χI. This demonstrates the magnetochiral effect of the joint rotation behavior and simultaneous frustrations of the spin chiralities and magnetization in the rotating field, which are governed by the correlation between the chiralities and magnetization.
Nuclear matter from chiral effective field theory
International Nuclear Information System (INIS)
Drischler, Christian
2017-01-01
Nuclear matter is an ideal theoretical system that provides key insights into the physics of different length scales. While recent ab initio calculations of medium-mass to heavy nuclei have demonstrated that realistic saturation properties in infinite matter are crucial for reproducing experimental binding energies and charge radii, the nuclear-matter equation of state allows tight constraints on key quantities of neutron stars. In the present thesis we take advantage of both aspects. Chiral effective field theory (EFT) with pion and nucleon degrees of freedom has become the modern low-energy approach to nuclear forces based on the symmetries of quantum chromodynamics, the fundamental theory of strong interactions. The systematic chiral expansion enables improvable calculations associated with theoretical uncertainty estimates. In recent years, chiral many-body forces were derived up to high orders, allowing consistent calculations including all many-body contributions at next-to-next-to-next-to-leading order (N 3 LO). Many further advances have driven the construction of novel chiral potentials with different regularization schemes. Here, we develop advanced methods for microscopic calculations of the equation of state of homogeneous nuclear matter with arbitrary proton-to-neutron ratio at zero temperature. Specifically, we push the limits of many-body perturbation theory (MBPT) considerations to high orders in the chiral and in the many-body expansion. To address the challenging inclusion of three-body forces, we introduce a new partial-wave method for normal ordering that generalizes the treatment of these contributions. We show improved predictions for the neutron-matter equation of state with consistent N 3 LO nucleon-nucleon (NN) plus three-nucleon (3N) potentials using MBPT up to third order and self-consistent Green's function theory. The latter also provides nonperturbative benchmarks for the many-body convergence. In addition, we extend the normal
Nuclear matter from chiral effective field theory
Energy Technology Data Exchange (ETDEWEB)
Drischler, Christian
2017-11-15
Nuclear matter is an ideal theoretical system that provides key insights into the physics of different length scales. While recent ab initio calculations of medium-mass to heavy nuclei have demonstrated that realistic saturation properties in infinite matter are crucial for reproducing experimental binding energies and charge radii, the nuclear-matter equation of state allows tight constraints on key quantities of neutron stars. In the present thesis we take advantage of both aspects. Chiral effective field theory (EFT) with pion and nucleon degrees of freedom has become the modern low-energy approach to nuclear forces based on the symmetries of quantum chromodynamics, the fundamental theory of strong interactions. The systematic chiral expansion enables improvable calculations associated with theoretical uncertainty estimates. In recent years, chiral many-body forces were derived up to high orders, allowing consistent calculations including all many-body contributions at next-to-next-to-next-to-leading order (N{sup 3}LO). Many further advances have driven the construction of novel chiral potentials with different regularization schemes. Here, we develop advanced methods for microscopic calculations of the equation of state of homogeneous nuclear matter with arbitrary proton-to-neutron ratio at zero temperature. Specifically, we push the limits of many-body perturbation theory (MBPT) considerations to high orders in the chiral and in the many-body expansion. To address the challenging inclusion of three-body forces, we introduce a new partial-wave method for normal ordering that generalizes the treatment of these contributions. We show improved predictions for the neutron-matter equation of state with consistent N{sup 3}LO nucleon-nucleon (NN) plus three-nucleon (3N) potentials using MBPT up to third order and self-consistent Green's function theory. The latter also provides nonperturbative benchmarks for the many-body convergence. In addition, we extend the
Feng, Zhang; Li, Ma; Yan, Yang; Jihai, Tang; Xiao, Li; Wanglin, Li
2013-01-01
A novel method to indicate the degree of chirality in polyaniline (PANI) was developed. The (D-camphorsulfonic acid)- and (HCl)-PANI-based electrodes exhibited significantly different electrochemical performances in D- and L-Alanine (Ala) aqueous solution, respectively, which can be used for the characterization the optical activity of chiral PANI. Cyclic voltammogram, tafel, and open circuit potential of PANI-based electrodes were measured within D- and L-Ala electrolyte solution, respectively. The open circuit potentials under different reacting conditions were analyzed by Doblhofer model formula, in which [C(+)](poly1)/[C(+)](poly2) was used as a parameter to characterize the degree of chirality in chiral PANI. The results showed that [C(+)](poly1)/[C(+)](poly2) can be increased with increasing concentrations of (1S)-(+)- and (1R)-(-)-10-camphorsulfonic acid. In addition, we detected that appropriate response time and lower temperature are necessary to improve the degree of chirality. Copyright © 2012 Wiley Periodicals, Inc.
Fernandes, Carla; Tiritan, Maria Elizabeth; Cass, Quezia; Kairys, Visvaldas; Fernandes, Miguel Xavier; Pinto, Madalena
2012-06-08
A chiral HPLC method using four macrocyclic antibiotic chiral stationary phases (CSPs) has been investigated for determination of the enantiomeric purity of fourteen new chiral derivatives of xanthones (CDXs). The separations were performed with the CSPs Chirobiotic T, Chirobiotic TAG, Chirobiotic V and Chirobiotic R under multimodal elution conditions (normal-phase, reversed-phase and polar ionic mode). The analyses were performed at room temperature in isocratic mode and UV and CD detection at a wavelength of 254 nm. The best enantioselectivity and resolution were achieved on Chirobiotic R and Chirobiotic T CSPs, under normal elution conditions, with R(S) ranging from 1.25 to 2.50 and from 0.78 to 2.06, respectively. The optimized chromatographic conditions allowed the determination of the enantiomeric ratio of eight CDXs, always higher than 99%. In order to better understand the chromatographic behavior at a molecular level, and the structural features associated with the chiral recognition mechanism, computational studies by molecular docking were carried out using VDock. These studies shed light on the mechanisms involved in the enantioseparation for this important class of chiral compounds. Copyright © 2012 Elsevier B.V. All rights reserved.
Chiral fermions in asymptotically safe quantum gravity.
Meibohm, J; Pawlowski, J M
2016-01-01
We study the consistency of dynamical fermionic matter with the asymptotic safety scenario of quantum gravity using the functional renormalisation group. Since this scenario suggests strongly coupled quantum gravity in the UV, one expects gravity-induced fermion self-interactions at energies of the Planck scale. These could lead to chiral symmetry breaking at very high energies and thus to large fermion masses in the IR. The present analysis which is based on the previous works (Christiansen et al., Phys Rev D 92:121501, 2015; Meibohm et al., Phys Rev D 93:084035, 2016), concludes that gravity-induced chiral symmetry breaking at the Planck scale is avoided for a general class of NJL-type models. We find strong evidence that this feature is independent of the number of fermion fields. This finding suggests that the phase diagram for these models is topologically stable under the influence of gravitational interactions.
Stochastic Field evolution of disoriented chiral condensates
International Nuclear Information System (INIS)
Bettencourt, Luis M.A.
2003-01-01
I present a summary of recent work [1] where we describe the time-evolution of a region of disoriented chiral condensate via Langevin field equations for the linear σ model. We analyze the model in equilibrium, paying attention to subtracting ultraviolet divergent classical terms and replacing them by their finite quantum counter-parts. We use results from lattice gauge theory and chiral perturbation theory to fix nonuniversal constants. The result is a ultraviolet cutoff independent theory that reproduces quantitatively the expected equilibrium behavior of pion and σ quantum fields. We also estimate the viscosity η(T), which controls the dynamical timescale in the Langevin equation, so that the near equilibrium dynamical response agrees with theoretical expectations
Chirality of Modern Antidepressants: An Overview
Directory of Open Access Journals (Sweden)
Monica Budău
2017-12-01
Full Text Available The majority of modern antidepressants (selective serotonin reuptake inhibitors and selective serotonin and norepinephrine reuptake inhibitors have one or two centers of asymmetry in their structure; resulting in the formation of enantiomers which may exhibit different pharmacodynamic and pharmacokinetic properties. Recent developments in drug stereochemistry has led to understanding the role of chirality in modern therapy correlated with increased knowledge regarding the molecular structure of specific drug targets and towards the possible advantages of using pure enantiomers instead of racemic mixtures. The current review deals with chiral antidepressant drugs; presenting examples of stereoselectivity in the pharmacological actions of certain antidepressants and their metabolites and emphasizing the differences between pharmacological actions of the racemates and pure enantiomers.
A primer for Chiral Perturbative Theory
International Nuclear Information System (INIS)
Scherer, Stefan; Schindler, Matthias R.; George Washington Univ., Washington, DC
2012-01-01
Chiral Perturbation Theory, as effective field theory, is a commonly accepted and well established working tool, approximating quantum chromodynamics at energies well below typical hadron masses. This volume, based on a number of lectures and supplemented with additional material, provides a pedagogical introduction for graduate students and newcomers entering the field from related areas of nuclear and particle physics. Starting with the the Lagrangian of the strong interactions and general symmetry principles, the basic concepts of Chiral Perturbation Theory in the mesonic and baryonic sectors are developed. The application of these concepts is then illustrated with a number of examples. A large number of exercises (81, with complete solutions) are included to familiarize the reader with helpful calculational techniques. (orig.)
Chiral meta-atoms rotated by light
International Nuclear Information System (INIS)
Liu Mingkai; Powell, David A.; Shadrivov, Ilya V.
2012-01-01
We study the opto-mechanical properties of coupled chiral meta-atoms based on a pair of twisted split-ring resonators. By using a simple analytical model in conjunction with the Maxwell stress tensor, we capture insight into the mechanism and find that this structure can be used as a general prototype of subwavelength light-driven actuators over a wide range of frequencies. This coupled structure can provide a strong and tunable torque, and can support different opto-mechanical modes, including uniform rotation, periodically variable rotation and damped oscillations. Our results suggest that chiral meta-atoms are good candidates for creating sub-wavelength motors or wrenches controlled by light.
Chiral meta-atoms rotated by light
Liu, Mingkai; Powell, David A.; Shadrivov, Ilya V.
2012-07-01
We study the opto-mechanical properties of coupled chiral meta-atoms based on a pair of twisted split-ring resonators. By using a simple analytical model in conjunction with the Maxwell stress tensor, we capture insight into the mechanism and find that this structure can be used as a general prototype of subwavelength light-driven actuators over a wide range of frequencies. This coupled structure can provide a strong and tunable torque, and can support different opto-mechanical modes, including uniform rotation, periodically variable rotation and damped oscillations. Our results suggest that chiral meta-atoms are good candidates for creating sub-wavelength motors or wrenches controlled by light.
Active control of chirality in nonlinear metamaterials
International Nuclear Information System (INIS)
Zhu, Yu; Chai, Zhen; Yang, Hong; Hu, Xiaoyong; Gong, Qihuang
2015-01-01
An all-optical tunabe chirality is realized in a photonic metamaterial, the metamolecule of which consists of a nonlinear nano-Au:polycrystalline indium-tin oxide layer sandwiched between two L-shaped gold nano-antennas twisted 90° with each other. The maximum circular dichroism reached 30%. Under excitation of a 40 kW/cm 2 weak pump light, the peak in the circular dichroism shifts 45 nm in the short-wavelength direction. An ultrafast response time of 35 ps is maintained. This work not only opens up the possibility for the realization of ultralow-power and ultrafast all-optical tunable chirality but also offers a way to construct ultrahigh-speed on-chip biochemical sensors
Instantons, monopoles and chiral symmetry breaking
International Nuclear Information System (INIS)
Feurstein, M.; Markum, H.; Thurner, S.
1996-01-01
We analyze the interplay of topological objects in four dimensional QCD. The distributions of color magnetic monopoles obtained in the maximum abelian gauge are computed around instantons in both pure and full QCD. We find an enhanced probability of encountering monopoles inside the core of an instanton. We show this by means of local correlation functions of the topological variables. For specific gauge field configurations we visualize the situation graphically. Motivated by the fact that a fermion in the field of a static monopole has an energy zero mode we investigate how monopole loops and instantons are locally correlated with the chiral condensate. The observed correlations suggest that monopoles are involved in the mechanism of breaking of chiral symmetry. (orig.)
Chiral charge flux and electroweak baryogenesis
Energy Technology Data Exchange (ETDEWEB)
Funakubo, Koichi [Saga Univ. (Japan). Dept. of Physics; Kakuto, Akira; Otsuki, Shoichiro; Takenaga, Kazunori; Toyoda, Fumihiko
1995-06-01
By treating CP-violating interaction of the electroweak bubble wall as a perturbative term, chiral charge flux through the bubble wall is estimated. It is found that the absolute value of the flux F{sub Q} has a sharp peak at m{sub 0} - a - T with F{sub Q}/(uT{sup 3}) - 10{sup -3}(Q{sub L}-Q{sub R}){Delta}{theta}. Here m{sub 0} is the fermion mass, 1/a is the wall thickness, T is the temperature at which the bubbles are growing, u is the wall velocity, Q{sub L(R)} is the chiral charge of the relevant left (right)-handed fermion and {Delta}{theta} is the measure of CP violation. (author).
Pattern production through a chiral chasing mechanism
Woolley, Thomas E.
2017-09-01
Recent experiments on zebrafish pigmentation suggests that their typical black and white striped skin pattern is made up of a number of interacting chromatophore families. Specifically, two of these cell families have been shown to interact through a nonlocal chasing mechanism, which has previously been modeled using integro-differential equations. We extend this framework to include the experimentally observed fact that the cells often exhibit chiral movement, in that the cells chase, and run away, at angles different to the line connecting their centers. This framework is simplified through the use of multiple small limits leading to a coupled set of partial differential equations which are amenable to Fourier analysis. This analysis results in the production of dispersion relations and necessary conditions for a patterning instability to occur. Beyond the theoretical development and the production of new pattern planiforms we are able to corroborate the experimental hypothesis that the global pigmentation patterns can be dependent on the chirality of the chromatophores.
A primer for chiral perturbation theory
Scherer, Stefan
2012-01-01
Chiral Perturbation Theory, as effective field theory, is a commonly accepted and well established working tool, approximating quantum chromodynamics at energies well below typical hadron masses. This volume, based on a number of lectures and supplemented with additional material, provides a pedagogical introduction for graduate students and newcomers entering the field from related areas of nuclear and particle physics. Starting with the the Lagrangian of the strong interactions and general symmetry principles, the basic concepts of Chiral Perturbation Theory in the mesonic and baryonic sectors are developed. The application of these concepts is then illustrated with a number of examples. A large number of exercises (81, with complete solutions) are included to familiarize the reader with helpful calculational techniques.
Mass generation and chiral symmetry breaking by pseudoparticles
International Nuclear Information System (INIS)
Hietarinta, J.; Palmer, W.F.; Pinsky, S.S.
1978-01-01
Massless QCD is studied with regard to mass generation and chiral SU(N/sub f/) symmetry breaking from pseudoparticle effects. While mass is generated when there is only one massless quark, and chiral U(1) is always broken, no rigorous indication of the breaking of chiral SU(N/sub f/) and mass generation is seen when there are more than one massless quarks in the original theory
Laminar and Turbulent Dynamos in Chiral Magnetohydrodynamics. I. Theory
Energy Technology Data Exchange (ETDEWEB)
Rogachevskii, Igor; Kleeorin, Nathan [Department of Mechanical Engineering, Ben-Gurion University of the Negev, P.O. Box 653, Beer-Sheva 84105 (Israel); Ruchayskiy, Oleg [Discovery Center, Niels Bohr Institute, Blegdamsvej 17, DK-2100 Copenhagen (Denmark); Boyarsky, Alexey [Instituut-Lorentz for Theoretical Physics, Universiteit Leiden, Niels Bohrweg 2, 2333 CA Leiden (Netherlands); Fröhlich, Jürg [Institute of Theoretical Physics, ETH Hönggerberg, CH-8093 Zurich (Switzerland); Brandenburg, Axel; Schober, Jennifer, E-mail: gary@bgu.ac.il [Nordita, KTH Royal Institute of Technology and Stockholm University, Roslagstullsbacken 23, SE-10691 Stockholm (Sweden)
2017-09-10
The magnetohydrodynamic (MHD) description of plasmas with relativistic particles necessarily includes an additional new field, the chiral chemical potential associated with the axial charge (i.e., the number difference between right- and left-handed relativistic fermions). This chiral chemical potential gives rise to a contribution to the electric current density of the plasma ( chiral magnetic effect ). We present a self-consistent treatment of the chiral MHD equations , which include the back-reaction of the magnetic field on a chiral chemical potential and its interaction with the plasma velocity field. A number of novel phenomena are exhibited. First, we show that the chiral magnetic effect decreases the frequency of the Alfvén wave for incompressible flows, increases the frequencies of the Alfvén wave and of the fast magnetosonic wave for compressible flows, and decreases the frequency of the slow magnetosonic wave. Second, we show that, in addition to the well-known laminar chiral dynamo effect, which is not related to fluid motions, there is a dynamo caused by the joint action of velocity shear and chiral magnetic effect. In the presence of turbulence with vanishing mean kinetic helicity, the derived mean-field chiral MHD equations describe turbulent large-scale dynamos caused by the chiral alpha effect, which is dominant for large fluid and magnetic Reynolds numbers. The chiral alpha effect is due to an interaction of the chiral magnetic effect and fluctuations of the small-scale current produced by tangling magnetic fluctuations (which are generated by tangling of the large-scale magnetic field by sheared velocity fluctuations). These dynamo effects may have interesting consequences in the dynamics of the early universe, neutron stars, and the quark–gluon plasma.
Regular Scanning Tunneling Microscope Tips can be Intrinsically Chiral
International Nuclear Information System (INIS)
Tierney, Heather L.; Murphy, Colin J.; Sykes, E. Charles H.
2011-01-01
We report our discovery that regular scanning tunneling microscope tips can themselves be chiral. This chirality leads to differences in electron tunneling efficiencies through left- and right-handed molecules, and, when using the tip to electrically excite molecular rotation, large differences in rotation rate were observed which correlated with molecular chirality. As scanning tunneling microscopy is a widely used technique, this result may have unforeseen consequences for the measurement of asymmetric surface phenomena in a variety of important fields.
Regular scanning tunneling microscope tips can be intrinsically chiral.
Tierney, Heather L; Murphy, Colin J; Sykes, E Charles H
2011-01-07
We report our discovery that regular scanning tunneling microscope tips can themselves be chiral. This chirality leads to differences in electron tunneling efficiencies through left- and right-handed molecules, and, when using the tip to electrically excite molecular rotation, large differences in rotation rate were observed which correlated with molecular chirality. As scanning tunneling microscopy is a widely used technique, this result may have unforeseen consequences for the measurement of asymmetric surface phenomena in a variety of important fields.
Controlling vortex chirality and polarity by geometry in magnetic nanodots
Agramunt Puig, Sebastià
2014-01-01
The independent control of both vortex chirality and polarity is a significant challenge in magnetic devices based on nano-sized magnetic vortex structures. By micromagnetic simulations here, we show that in soft ferromagnetic nanodots with an adequate modulated thickness, the desired combination of chirality and polarity can be achieved just by changing the direction of the in-plane applied magnetic field. Despite the complex behavior, the vortex chirality and polarity control can be summari...
Chiral perturbation theory for nucleon generalized parton distributions
Energy Technology Data Exchange (ETDEWEB)
Diehl, M. [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany); Manashov, A. [Regensburg Univ. (Germany). Inst. fuer Physik 1 - Theoretische Physik]|[Sankt-Petersburg State Univ. (Russian Federation). Dept. of Theoretical Physics; Schaefer, A. [Regensburg Univ. (Germany). Inst. fuer Physik 1 - Theoretische Physik
2006-08-15
We analyze the moments of the isosinglet generalized parton distributions H, E, H, E of the nucleon in one-loop order of heavy-baryon chiral perturbation theory. We discuss in detail the construction of the operators in the effective theory that are required to obtain all corrections to a given order in the chiral power counting. The results will serve to improve the extrapolation of lattice results to the chiral limit. (orig.)
Laminar and Turbulent Dynamos in Chiral Magnetohydrodynamics. I. Theory
International Nuclear Information System (INIS)
Rogachevskii, Igor; Kleeorin, Nathan; Ruchayskiy, Oleg; Boyarsky, Alexey; Fröhlich, Jürg; Brandenburg, Axel; Schober, Jennifer
2017-01-01
The magnetohydrodynamic (MHD) description of plasmas with relativistic particles necessarily includes an additional new field, the chiral chemical potential associated with the axial charge (i.e., the number difference between right- and left-handed relativistic fermions). This chiral chemical potential gives rise to a contribution to the electric current density of the plasma ( chiral magnetic effect ). We present a self-consistent treatment of the chiral MHD equations , which include the back-reaction of the magnetic field on a chiral chemical potential and its interaction with the plasma velocity field. A number of novel phenomena are exhibited. First, we show that the chiral magnetic effect decreases the frequency of the Alfvén wave for incompressible flows, increases the frequencies of the Alfvén wave and of the fast magnetosonic wave for compressible flows, and decreases the frequency of the slow magnetosonic wave. Second, we show that, in addition to the well-known laminar chiral dynamo effect, which is not related to fluid motions, there is a dynamo caused by the joint action of velocity shear and chiral magnetic effect. In the presence of turbulence with vanishing mean kinetic helicity, the derived mean-field chiral MHD equations describe turbulent large-scale dynamos caused by the chiral alpha effect, which is dominant for large fluid and magnetic Reynolds numbers. The chiral alpha effect is due to an interaction of the chiral magnetic effect and fluctuations of the small-scale current produced by tangling magnetic fluctuations (which are generated by tangling of the large-scale magnetic field by sheared velocity fluctuations). These dynamo effects may have interesting consequences in the dynamics of the early universe, neutron stars, and the quark–gluon plasma.
Isotope chirality in long-armed multifunctional organosilicon ("Cephalopod") molecules.
Barabás, Béla; Kurdi, Róbert; Zucchi, Claudia; Pályi, Gyula
2018-07-01
Long-armed multifunctional organosilicon molecules display self-replicating and self-perfecting behavior in asymmetric autocatalysis (Soai reaction). Two representatives of this class were studied by statistical methods aiming at determination of probabilities of natural abundance chiral isotopomers. The results, reported here, show an astonishing richness of possibilities of the formation of chiral isotopically substituted derivatives. This feature could serve as a model for the evolution of biological chirality in prebiotic and early biotic stereochemistry. © 2018 Wiley Periodicals, Inc.
Photonic chiral current and its anomaly in a gravitational field
International Nuclear Information System (INIS)
Dolgov, A.D.; Khriplovich, I.B.; Vajnshtejn, A.I.; Zakharov, V.I.
1988-01-01
The notion of chirality for electromagnetic field which is conserved in interactions with gravitons is formulated. The correponding chiral current is the one-particle-state analogue of the Pauli-Lubansky vector. The anomaly of this current in an external gravitational field is found. The results obtained are used for the calculation of the electromagnetic radiative correction to the fermionic chiral anomaly in a gravitational field
Chiral Drug Analysis in Forensic Chemistry: An Overview
Cláudia Ribeiro; Cristiana Santos; Valter Gonçalves; Ana Ramos; Carlos Afonso; Maria Elizabeth Tiritan
2018-01-01
Many substances of forensic interest are chiral and available either as racemates or pure enantiomers. Application of chiral analysis in biological samples can be useful for the determination of legal or illicit drugs consumption or interpretation of unexpected toxicological effects. Chiral substances can also be found in environmental samples and revealed to be useful for determination of community drug usage (sewage epidemiology), identification of illicit drug manufacturing locations, ille...
Observation of asymmetric electromagnetic field profiles in chiral metamaterials
Hisamoto, Nobuyuki; Ueda, Tetsuya; Sawada, Kei; Tomita, Satoshi
2018-02-01
We experimentally observe asymmetric electromagnetic field profiles along two-dimensional chiral metamaterials. The asymmetric field profiles depending on the chirality and the operation frequency have been reproduced well by the numerical simulation. Around a chiral meta-atom, distribution of a Poynting vector is found to be shifted asymmetrically. These results are explained in terms of an analogy with the side-jump mechanism in the electronic anomalous Hall systems.
International Nuclear Information System (INIS)
Mostafavi, M.
2006-01-01
Here, we report several studies done recently at ELYSE laboratory on the solvation dynamics of electron and on the kinetics of solvated electron in the spur reactions, performed by femtosecond laser spectroscopy and picosecond pulse radiolysis, respectively. Solvated electrons have been produced in polyol (1,2-Etanediol, 1,2-Propanediol and 1,3-Propanediol) by two-photon ionization of the solvent with 263 nm femtosecond laser pulses at room temperature. The two-photon absorption coefficient of these solvents at 263 nm has been determined. The dynamics of electron solvation in polyols has been studied by pump-probe transient absorption spectroscopy. So, time resolved absorption spectra ranging from 430 to 720 nm have been measured (Figure 1). A blue shift of the spectra is observed for the first tens of picoseconds. Using Bayesian data analysis method, the observed solvation dynamics are reconstructed with different models: stepwise mechanisms, continuous relaxation models or combinations of stepwise and continuous relaxation. That analysis clearly indicates that it is not obvious to select a unique model to describe the solvation dynamics of electron in diols. We showed that several models are able to reproduce correctly the data: a two-step model, a heterogeneous or bi-exponential continuous relaxation model and even a hybrid model with a stepwise transition and homogeneous continuous relaxation. Nevertheless, the best fits are given by the continuous spectral relaxation models. The fact that the time-evolution of the absorption spectrum of the solvated electron in diols can be accurately described by the temperature dependent absorption spectrum of the ground state solvated electron suggests that the spectral blue shift is mostly caused by the continuous relaxation of the electron trapped in a large distribution of solvent cages. Similar trends on electron solvation dynamics are observed in the cases of 1,2-ethanediol, 1,3-propanediol and 1,2 propanediol
What flows in the chirally anomalous transport?
Energy Technology Data Exchange (ETDEWEB)
Fukushima, Kenji
2016-12-15
A combination of the magnetic field and the quantum anomaly leads to transport phenomena of chiral fermions. On the microscopic level, however, what really flows is a non-trivial question. I propose an answer to this question; the particle production affected by the magnetic field and the quantum anomaly has an anisotropic distribution in momentum space, which should be realized in the heavy-ion collision by a fast process occurring on top of color flux tubes in the glasma.
Gluonic contributions in the chiral hyperbag
International Nuclear Information System (INIS)
Park, B.Y.; Vento, V.; Valencia Univ./CSIC, Valencia
1990-01-01
We incorporate into a non-perturbative chiral bag model scheme the gluons and the η' in a perturbative fashion. We analyze in this context the proton matrix element for the flavor singlet axial current, where due account is taken of the anomaly, and the delta-nucleon mass difference. Our results show that the contribution due to the gluons is significant for large bag radii and that they are crucial in order to establish the Cheshire cat principle. (orig.)
Chiral Lagrangians and quark condensate in nuclei
International Nuclear Information System (INIS)
Delorme, J.; Chanfray, G.; Ericson, M.
1996-03-01
The evolution of density of quark condensate in nuclear medium with interacting nucleons, including the short range correlations is examined. Two chiral models are used, the linear sigma model and the non-linear one. It is shown that the quark condensate, as other observables, is independent on the variant selected. The application to physical pions excludes the linear sigma model as a credible one. The non-linear models restricted to pure s-wave pion-nucleon scattering are examined. (author)
Chiral quark model with relativistic kinematics
International Nuclear Information System (INIS)
Garcilazo, H.; Valcarce, A.
2003-01-01
The nonstrange baryon spectrum is studied within a three-body model that incorporates relativistic kinematics. We found that the combined effect of relativistic kinematics together with the pion exchange between quarks is able to reverse the order of the first positive- and negative-parity nucleon excited states as observed experimentally. Including the chiral partner of the pion (the σ meson) leads to an overall good description of the spectrum
Chiral quark model with relativistic kinematics
Garcilazo, H.; Valcarce, A.
2003-01-01
The non-strange baryon spectrum is studied within a three-body model that incorporates relativistic kinematics. We found that the combined effect of relativistic kinematics together with the pion exchange between quarks is able to reverse the order of the first positive- and negative-parity nucleon excited states as observed experimentally. Including the chiral partner of the pion (the $\\sigma$ meson) leads to an overall good description of the spectrum.
Baryon form factors in chiral perturbation theory
Energy Technology Data Exchange (ETDEWEB)
Kubis, B.; Meissner, U.G. [Forschungszentrum Juelich GmbH (Germany). Inst. fuer Kernphysik
2001-01-01
We analyze the electromagnetic form factors of the ground state baryon octet to fourth order in relativistic baryon chiral perturbation theory. Predictions for the {sigma}{sup -} charge radius and the {lambda}-{sigma}{sup 0} transition moment are found to be in excellent agreement with the available experimental information. Furthermore, the convergence behavior of the hyperon charge radii is shown to be more than satisfactory. (orig.)
Circular Intensity Differential Scattering of chiral molecules
Energy Technology Data Exchange (ETDEWEB)
Bustamante, C.J.
1980-12-01
In this thesis a theory of the Circular Intensity Differential Scattering (CIDS) of chiral molecules as modelled by a helix oriented with respect to the direction of incidence of light is presented. It is shown that a necessary condition for the existence of CIDS is the presence of an asymmetric polarizability in the scatterer. The polarizability of the scatterer is assumed generally complex, so that both refractive and absorptive phenomena are taken into account.
The nucleon as a topological chiral soliton
International Nuclear Information System (INIS)
Rho, M.
1983-10-01
Through topology, baryon charge ''leaks'' from a confinement region into a meson-cloud region. This suggests that there is a sort of topological equivalence principle which renders physically equivalent the Skyrmion description with a zero bag radius and the chiral bag description with a non-zero bag radius. The issue as to whether future nuclear physics experiments will reveal a ''smoking gun'' evidence for a quark presence in nuclei is discussed in the light of the recently discovered topological structure
Hadron spectroscopy with dynamical chirally improved fermions
Gattringer, Christof; Hagen, Christian; Lang, C. B.; Limmer, Markus; Mohler, Daniel; Schäfer, Andreas
2009-03-01
We simulate two dynamical, mass-degenerate light quarks on 163×32 lattices with a spatial extent of 2.4 fm using the chirally improved Dirac operator. The simulation method, the implementation of the action, and signals of equilibration are discussed in detail. Based on the eigenvalues of the Dirac operator we discuss some qualitative features of our approach. Results for ground-state masses of pseudoscalar and vector mesons as well as for the nucleon and delta baryons are presented.
Baryon mass splittings in chiral perturbation theory
International Nuclear Information System (INIS)
Banerjee, M.K.; Milana, J.
1995-01-01
Baryon masses are calculated in chiral perturbation theory at the one-loop O(p 3 ) level in chiral expansion and to leading order in the heavy baryon expansion. Ultraviolet divergences occur requiring the introduction of counterterms. Despite this necessity, no knowledge of the counterterms is required to determine the violations of the Gell-Mann--Okubo mass relation for the baryon octet or of the decuplet equal-mass-spacing rule, as all divergences cancel exactly at this order. For the same reason all references to an arbitrary scale μ are absent. Neither of these features continue to higher powers in the chiral expansion. We also discuss critically the absolute necessity of simultaneously going beyond the leading-order heavy baryon expansion, if one goes beyond the one-loop O(p 3 ) level. We point out that these corrections in 1/M B generate new divergences ∝m 4 /M 10 . These divergences together with the divergences occurring in one-loop O(p 4 ) graphs of chiral perturbation theory are taken care of by the same set of counterterms. Because of these unknown counterterms one cannot predict the baryon mass splittings at the one-loop O(p 4 ) level even if the parameters of all scrL 1 πN terms are known. We point out another serious problem of going to the one-loop O(p 4 ) level. When the decuplet is off its mass shell there are additional πNΔ and πΔΔ interaction terms. These interactions contribute to the divergent terms ∝(m 4 /M 10 ), and also to nonanalytic terms such as ∝(m 4 /M 10 )ln(m/M 10 ). Without knowledge of the coupling constants appearing in these interactions, one cannot carry out a consistent one-loop O(p 4 ) level calculation
Chiral Schwinger model and lattice fermionic regularizations
International Nuclear Information System (INIS)
Kieu, T.D.; Sen, D.; Xue, S.
1988-01-01
The chiral Schwinger model is studied on the lattice with use of Wilson fermions. The arbitrary mass term for the gauge boson is shown to originate from the arbitrariness of the Wilson parameter, which is required to avoid the doubling phenomenon on the lattice. The necessity for such a term is thus demonstrated in contrast to the mere admissibility as indicated by previous continuum calculations
Modular invariance, chiral anomalies and contact terms
International Nuclear Information System (INIS)
Kutasov, D.
1988-03-01
The chiral anomaly in heterotic strings with full and partial modular invariance in D=2n+2 dimensions is calculated. The boundary terms which were present in previous calculations are shown to be cancelled in the modular invariant case by contact terms, which can be obtained by an appropriate analytic continuation. The relation to the low energy field theory is explained. In theories with partial modular invariance, an expression for the anomaly is obtained and shown to be non zero in general. (author)
The effective action for chiral fermions
International Nuclear Information System (INIS)
Alvarez-Gaume, L.
1985-01-01
This paper reports on recent work which given an exact characterization of the imaginary part of the effective action for chiral fermions in 2n dimensions in terms of the spectral asymmetry of a suitable (2n+1)-dimensional operator. In order to keep the discussion as simple as possible, the author concentrates on four dimensional fermions with arbitrary external gauge fields. This approach can be extended without difficulty to higher dimensions and also to include external gravitational fields
Garbacz, Piotr
2018-05-01
Results of quantum mechanical computations of the antisymmetric part of the indirect spin-spin coupling tensor, ?, performed using the coupled-cluster method, the second-order polarisation propagator approximation, and the density functional theory for 25 molecules and nearly 100 spin-spin couplings are reported. These results are used for an estimation of the magnitude of the recently proposed liquid-state nuclear magnetic resonance chirality-sensitive effect, which allows to determine the molecular chirality directly, i.e. without the need for the application of any chiral agent. The following were found: (i) the antisymmetry J⋆ is usually larger for the coupling between spins separated by two chemical bonds in comparison with the coupling through one bond, (ii) promising samples are those which contain fluorine, and (iii) the antisymmetry of the spin-spin coupling tensor is of the order of a few hertz for commercially available chemical compounds. Therefore, the relevant property of the experiment, the pseudoscalar Jc, for them is of the order of 1 nHz m/V.
Chiral analysis of baryon form factors
Energy Technology Data Exchange (ETDEWEB)
Gail, T.A.
2007-11-08
This work presents an extensive theoretical investigation of the structure of the nucleon within the standard model of elementary particle physics. In particular, the long range contributions to a number of various form factors parametrizing the interactions of the nucleon with an electromagnetic probe are calculated. The theoretical framework for those calculations is chiral perturbation theory, the exact low energy limit of Quantum Chromo Dynamics, which describes such long range contributions in terms of a pion-cloud. In this theory, a nonrelativistic leading one loop order calculation of the form factors parametrizing the vector transition of a nucleon to its lowest lying resonance, the {delta}, a covariant calculation of the isovector and isoscalar vector form factors of the nucleon at next to leading one loop order and a covariant calculation of the isoscalar and isovector generalized vector form factors of the nucleon at leading one loop order are performed. In order to perform consistent loop calculations in the covariant formulation of chiral perturbation theory an appropriate renormalization scheme is defined in this work. All theoretical predictions are compared to phenomenology and results from lattice QCD simulations. These comparisons allow for a determination of the low energy constants of the theory. Furthermore, the possibility of chiral extrapolation, i.e. the extrapolation of lattice data from simulations at large pion masses down to the small physical pion mass is studied in detail. Statistical as well as systematic uncertainties are estimated for all results throughout this work. (orig.)
Li, Li; Hu, Chuanjiang; Shi, Bo; Wang, Yong
2016-05-10
A new host-guest system is formed between a benzene tricarboxamide linked zinc trisporphyrinate and a chiral monoalcohol (1-phenylethylalcohol). CD spectra show the chirality induction and inversion processes, which are controlled by the corresponding 1 : 1 and 1 : 2 coordination complexes. The binding constants calculated by UV-vis and CD spectral data are much larger than that for [Zn(TPP)] (TPP = tetraphenylporphyrin). The crystallographic structure of the host-guest complex reveals that multiple intramolecular hydrogen bonds and π-π interactions could contribute to its high binding affinity to 1-phenylethylalcohol. The DFT calculations suggest that the spatial orientations of porphyrin moieties change from the 1 : 1 complex to the 1 : 2 complex. The chirality induction and inversion processes are rationalized by the summation of pairwise interactions among multichromophores according to pairwise additivity.
International Nuclear Information System (INIS)
Lyubovitskij, V.E.; Gutsche, Th.; Faessler, Amand; Mau, R. Vinh
2002-01-01
We apply the perturbative chiral quark model to the study of the low-energy πN interaction. Using an effective chiral Lagrangian we reproduce the Weinberg-Tomozawa result for the S-wave πN scattering lengths. After inclusion of the photon field we give predictions for the electromagnetic O(p 2 ) low-energy couplings of the chiral perturbation theory effective Lagrangian that define the electromagnetic mass shifts of nucleons and first-order (e 2 ) radiative corrections to the πN scattering amplitude. Finally, we estimate the leading isospin-breaking correction to the strong energy shift of the π - p atom in the 1s state, which is relevant for the experiment 'pionic hydrogen' at PSI
Chirality-induced magnon transport in AA-stacked bilayer honeycomb chiral magnets.
Owerre, S A
2016-11-30
In this Letter, we study the magnetic transport in AA-stacked bilayer honeycomb chiral magnets coupled either ferromagnetically or antiferromagnetically. For both couplings, we observe chirality-induced gaps, chiral protected edge states, magnon Hall and magnon spin Nernst effects of magnetic spin excitations. For ferromagnetically coupled layers, thermal Hall and spin Nernst conductivities do not change sign as function of magnetic field or temperature similar to single-layer honeycomb ferromagnetic insulator. In contrast, for antiferromagnetically coupled layers, we observe a sign change in the thermal Hall and spin Nernst conductivities as the magnetic field is reversed. We discuss possible experimental accessible honeycomb bilayer quantum materials in which these effects can be observed.
Chiral nucleon-nucleon forces in nuclear structure calculations
Directory of Open Access Journals (Sweden)
Coraggio L.
2016-01-01
Full Text Available Realistic nuclear potentials, derived within chiral perturbation theory, are a major breakthrough in modern nuclear structure theory, since they provide a direct link between nuclear physics and its underlying theory, namely the QCD. As a matter of fact, chiral potentials are tailored on the low-energy regime of nuclear structure physics, and chiral perturbation theory provides on the same footing two-nucleon forces as well as many-body ones. This feature fits well with modern advances in ab-initio methods and realistic shell-model. Here, we will review recent nuclear structure calculations, based on realistic chiral potentials, for both finite nuclei and infinite nuclear matter.
Laminar and Turbulent Dynamos in Chiral Magnetohydrodynamics. II. Simulations
Schober, Jennifer; Rogachevskii, Igor; Brandenburg, Axel; Boyarsky, Alexey; Fröhlich, Jürg; Ruchayskiy, Oleg; Kleeorin, Nathan
2018-05-01
Using direct numerical simulations (DNS), we study laminar and turbulent dynamos in chiral magnetohydrodynamics with an extended set of equations that accounts for an additional contribution to the electric current due to the chiral magnetic effect (CME). This quantum phenomenon originates from an asymmetry between left- and right-handed relativistic fermions in the presence of a magnetic field and gives rise to a chiral dynamo. We show that the magnetic field evolution proceeds in three stages: (1) a small-scale chiral dynamo instability, (2) production of chiral magnetically driven turbulence and excitation of a large-scale dynamo instability due to a new chiral effect (α μ effect), and (3) saturation of magnetic helicity and magnetic field growth controlled by a conservation law for the total chirality. The α μ effect becomes dominant at large fluid and magnetic Reynolds numbers and is not related to kinetic helicity. The growth rate of the large-scale magnetic field and its characteristic scale measured in the numerical simulations agree well with theoretical predictions based on mean-field theory. The previously discussed two-stage chiral magnetic scenario did not include stage (2), during which the characteristic scale of magnetic field variations can increase by many orders of magnitude. Based on the findings from numerical simulations, the relevance of the CME and the chiral effects revealed in the relativistic plasma of the early universe and of proto-neutron stars are discussed.
The three dimensional dual of 4D chirality
International Nuclear Information System (INIS)
Porrati, M.; Girardello, L.
2009-01-01
Chiral gauge theories can be defined in four-dimensional Anti de Sitter space, but AdS boundary conditions explicitly break the chiral symmetry in a specific, well defined manner, which in turns results in an anomalous Ward identity. When the 4D theory admits a dual description in terms of a 3D CFT, the 3D dual of the broken chiral symmetry is a certain double-trace deformation of the CFT, which produces the same anomalous chiral Ward identities that obtains in the 4D bulk theory.
Magnetic fields and chiral asymmetry in the early hot universe
International Nuclear Information System (INIS)
Sydorenko, Maksym; Shtanov, Yuri; Tomalak, Oleksandr
2016-01-01
In this paper, we study analytically the process of external generation and subsequent free evolution of the lepton chiral asymmetry and helical magnetic fields in the early hot universe. This process is known to be affected by the Abelian anomaly of the electroweak gauge interactions. As a consequence, chiral asymmetry in the fermion distribution generates magnetic fields of non-zero helicity, and vice versa. We take into account the presence of thermal bath, which serves as a seed for the development of instability in magnetic field in the presence of externally generated lepton chiral asymmetry. The developed helical magnetic field and lepton chiral asymmetry support each other, considerably prolonging their mutual existence, in the process of 'inverse cascade' transferring magnetic-field power from small to large spatial scales. For cosmologically interesting initial conditions, the chiral asymmetry and the energy density of helical magnetic field are shown to evolve by scaling laws, effectively depending on a single combined variable. In this case, the late-time asymptotics of the conformal chiral chemical potential reproduces the universal scaling law previously found in the literature for the system under consideration. This regime is terminated at lower temperatures because of scattering of electrons with chirality change, which exponentially washes out chiral asymmetry. We derive an expression for the termination temperature as a function of the chiral asymmetry and energy density of helical magnetic field.
The ''closed'' chiral symmetry and its application to tetraquark
International Nuclear Information System (INIS)
Chen, Hua-Xing
2012-01-01
We investigate the chiral (flavor) structure of tetraquarks, and study chiral transformation properties of the ''non-exotic'' [(anti 3, 3)+(3, anti 3)] and [(8,1)+(1,8)] tetraquark chiral multiplets. We find that as long as this kind of tetraquark states contains one quark and one antiquark having the same chirality, such as q L q L anti q L anti q R + q R q R anti q R anti q L , they transform in the same way as the lowest level anti q q chiral multiplets under chiral transformations. There is only one [(anti 3, 3)+(3, anti 3)] chiral multiplet whose quark-antiquark pairs all have the opposite chirality (q L q L anti q R anti q R + q R q R anti q L anti q L ), and it transforms differently from others. Based on these studies, we construct local tetraquark currents belonging to the ''non-exotic'' chiral multiplet [(anti 3, 3)+(3, anti 3)] and having quantum numbers J PC =1 -+ . (orig.)
Influence of Chirality in Ordered Block Copolymer Phases
Prasad, Ishan; Grason, Gregory
2015-03-01
Block copolymers are known to assemble into rich spectrum of ordered phases, with many complex phases driven by asymmetry in copolymer architecture. Despite decades of study, the influence of intrinsic chirality on equilibrium mesophase assembly of block copolymers is not well understood and largely unexplored. Self-consistent field theory has played a major role in prediction of physical properties of polymeric systems. Only recently, a polar orientational self-consistent field (oSCF) approach was adopted to model chiral BCP having a thermodynamic preference for cholesteric ordering in chiral segments. We implement oSCF theory for chiral nematic copolymers, where segment orientations are characterized by quadrupolar chiral interactions, and focus our study on the thermodynamic stability of bi-continuous network morphologies, and the transfer of molecular chirality to mesoscale chirality of networks. Unique photonic properties observed in butterfly wings have been attributed to presence of chiral single-gyroid networks, this has made it an attractive target for chiral metamaterial design.
Magnetic fields and chiral asymmetry in the early hot universe
Energy Technology Data Exchange (ETDEWEB)
Sydorenko, Maksym; Shtanov, Yuri [Bogolyubov Institute for Theoretical Physics, 03680 Kiev (Ukraine); Tomalak, Oleksandr, E-mail: maxsydorenko@gmail.com, E-mail: tomalak@uni-mainz.de, E-mail: shtanov@bitp.kiev.ua [Institut für Kernphysik, Johannes Gutenberg Universität, 55128 Mainz (Germany)
2016-10-01
In this paper, we study analytically the process of external generation and subsequent free evolution of the lepton chiral asymmetry and helical magnetic fields in the early hot universe. This process is known to be affected by the Abelian anomaly of the electroweak gauge interactions. As a consequence, chiral asymmetry in the fermion distribution generates magnetic fields of non-zero helicity, and vice versa. We take into account the presence of thermal bath, which serves as a seed for the development of instability in magnetic field in the presence of externally generated lepton chiral asymmetry. The developed helical magnetic field and lepton chiral asymmetry support each other, considerably prolonging their mutual existence, in the process of 'inverse cascade' transferring magnetic-field power from small to large spatial scales. For cosmologically interesting initial conditions, the chiral asymmetry and the energy density of helical magnetic field are shown to evolve by scaling laws, effectively depending on a single combined variable. In this case, the late-time asymptotics of the conformal chiral chemical potential reproduces the universal scaling law previously found in the literature for the system under consideration. This regime is terminated at lower temperatures because of scattering of electrons with chirality change, which exponentially washes out chiral asymmetry. We derive an expression for the termination temperature as a function of the chiral asymmetry and energy density of helical magnetic field.
Mueller matrix spectroscopic ellipsometry study of chiral nanocrystalline cellulose films
Mendoza-Galván, Arturo; Muñoz-Pineda, Eloy; Ribeiro, Sidney J. L.; Santos, Moliria V.; Järrendahl, Kenneth; Arwin, Hans
2018-02-01
Chiral nanocrystalline cellulose (NCC) free-standing films were prepared through slow evaporation of aqueous suspensions of cellulose nanocrystals in a nematic chiral liquid crystal phase. Mueller matrix (MM) spectroscopic ellipsometry is used to study the polarization and depolarization properties of the chiral films. In the reflection mode, the MM is similar to the matrices reported for the cuticle of some beetles reflecting near circular left-handed polarized light in the visible range. The polarization properties of light transmitted at normal incidence for different polarization states of incident light are discussed. By using a differential decomposition of the MM, the structural circular birefringence and dichroism of a NCC chiral film are evaluated.
Corminboeuf, Olivier; Quaranta, Laura; Renaud, Philippe; Liu, Mei; Jasperse, Craig P; Sibi, Mukund P
2003-01-03
Chiral Lewis acid catalysis has emerged as one of the premiere method to control stereochemistry. Much effort has gone into the design of superior ligands with increasing steric extension to shield distant reactive sites. We report here an alternative and complementary approach based on a "chiral relay". This strategy focuses on the improved design of achiral templates which may relay and amplify the stereochemistry from ligands. The essence of this strategy is that the chiral Lewis acid would effectively convert an achiral template into a chiral non-racemic template. This approach combines the advantages of enantioselective catalysis (substoichiometric amount of the chiral inducer) with the ones of chiral auxiliary control (efficient and predictable stereocontrol).
Kehr, Nermin Seda; Jose, Joachim
2017-12-01
We demonstrate the organic molecules loaded and chiral polymers coated periodic mesoporous organosilica (PMO) to generate chiral nanocarriers that we used to study chirality-dependent cellular uptake in serum and serum-free media and the subsequent delivery of different amounts of organic molecules into cells. Our results show that the amount of internalized PMO and thus the transported amount of organic molecules by nanocarrier PMO into cells was chirality dependent and controlled by hard/soft protein corona formation on the PMO surfaces. Therefore, this study demonstrate that chiral porous nanocarriers could potentially be used as advanced drug delivery systems which are able to use the specific chiral surface-protein interactions to influence/control the amount of (bio)active molecules delivered to cells in drug delivery and/or imaging applications.
Chaban, Vitaly
2015-07-01
Electrolyte solutions based on the propylene carbonate (PC)-dimethoxyethane (DME) mixtures are of significant importance and urgency due to emergence of lithium-ion batteries. Solvation and coordination of the lithium cation in these systems have been recently attended in detail. However, analogous information concerning anions (tetrafluoroborate, hexafluorophosphate) is still missed. This work reports PM7-MD simulations (electronic-structure level of description) to include finite-temperature effects on the anion solvation regularities in the PC-DME mixture. The reported result evidences that the anions appear weakly solvated. This observation is linked to the absence of suitable coordination sites in the solvent molecules. In the concentrated electrolyte solutions, both BF4(-) and PF6(-) prefer to exist as neutral ion pairs (LiBF4, LiPF6).
Competitive solvation of (bis)(trifluoromethanesulfonyl)imide anion by acetonitrile and water
Chaban, Vitaly
2014-10-01
Competitive solvation of an ion by two or more solvents is one of the key phenomena determining the identity of our world. Solvation in polar solvents frequently originates from non-additive non-covalent interactions. Pre-parametrized potentials poorly capture these interactions, unless the force field derivation is repeated for every new system. Development cost increases drastically as new chemical species are supplied. This work represents an alternative simulation approach, PM7-MD, by coupling the latest semiempirical parametrization, PM7, with equation-of-motion propagation scheme and temperature coupling. Using a competitive solvation of (bis)(trifluoromethanesulfonyl)imide anion in acetonitrile and water, the work demonstrates efficiency and robustness of PM7-MD.
Solvation of decane and benzene in mixtures of 1-octanol and N, N-dimethylformamide
Kustov, A. V.; Smirnova, N. L.
2016-09-01
The heats of dissolution of decane and benzene in a model system of octanol-1 (OctOH) and N, N-dimethylformamide (DMF) at 308 K are measured using a variable temperature calorimeter equipped with an isothermal shell. Standard enthalpies are determined and standard heat capacities of dissolution in the temperature range of 298-318 K are calculated using data obtained in [1, 2]. The state of hydrocarbon molecules in a binary mixture is studied in terms of the enhanced coordination model (ECM). Benzene is shown to be preferentially solvated by DMF over the range of physiological temperatures. The solvation shell of decane is found to be strongly enriched with 1-octanol. It is obvious that although both hydrocarbons are nonpolar, the presence of the aromatic π-system in benzene leads to drastic differences in their solvation in a lipid-protein medium.
Corrosion Thermodynamics of Magnesium and Alloys from First Principles as a Function of Solvation
Limmer, Krista; Williams, Kristen; Andzelm, Jan
Thermodynamics of corrosion processes occurring on magnesium surfaces, such as hydrogen evolution and water dissociation, have been examined with density functional theory (DFT) to evaluate the effect of impurities and dilute alloying additions. The modeling of corrosion thermodynamics requires examination of species in a variety of chemical and electronic states in order to accurately represent the complex electrochemical corrosion process. In this study, DFT calculations for magnesium corrosion thermodynamics were performed with two DFT codes (VASP and DMol3), with multiple exchange-correlation functionals for chemical accuracy, as well as with various levels of implicit and explicit solvation for surfaces and solvated ions. The accuracy of the first principles calculations has been validated against Pourbaix diagrams constructed from solid, gas and solvated charged ion calculations. For aqueous corrosion, it is shown that a well parameterized implicit solvent is capable of accurately representing all but the first coordinating layer of explicit water for charged ions.
Analysis of biomolecular solvation sites by 3D-RISM theory.
Sindhikara, Daniel J; Hirata, Fumio
2013-06-06
We derive, implement, and apply equilibrium solvation site analysis for biomolecules. Our method utilizes 3D-RISM calculations to quickly obtain equilibrium solvent distributions without either necessity of simulation or limits of solvent sampling. Our analysis of these distributions extracts highest likelihood poses of solvent as well as localized entropies, enthalpies, and solvation free energies. We demonstrate our method on a structure of HIV-1 protease where excellent structural and thermodynamic data are available for comparison. Our results, obtained within minutes, show systematic agreement with available experimental data. Further, our results are in good agreement with established simulation-based solvent analysis methods. This method can be used not only for visual analysis of active site solvation but also for virtual screening methods and experimental refinement.
Solvation of monovalent anions in formamide and methanol: Parameterization of the IEF-PCM model
International Nuclear Information System (INIS)
Boees, Elvis S.; Bernardi, Edson; Stassen, Hubert; Goncalves, Paulo F.B.
2008-01-01
The thermodynamics of solvation for a series of monovalent anions in formamide and methanol has been studied using the polarizable continuum model (PCM). The parameterization of this continuum model was guided by molecular dynamics simulations. The parameterized PCM model predicts the Gibbs free energies of solvation for 13 anions in formamide and 16 anions in methanol in very good agreement with experimental data. Two sets of atomic radii were tested in the definition of the solute cavities in the PCM and their performances are evaluated and discussed. Mean absolute deviations of the calculated free energies of solvation from the experimental values are in the range of 1.3-2.1 kcal/mol
Quantitative measurement of solvation shells using frequency modulated atomic force microscopy
Uchihashi, T.; Higgins, M.; Nakayama, Y.; Sader, J. E.; Jarvis, S. P.
2005-03-01
The nanoscale specificity of interaction measurements and additional imaging capability of the atomic force microscope make it an ideal technique for measuring solvation shells in a variety of liquids next to a range of materials. Unfortunately, the widespread use of atomic force microscopy for the measurement of solvation shells has been limited by uncertainties over the dimensions, composition and durability of the tip during the measurements, and problems associated with quantitative force calibration of the most sensitive dynamic measurement techniques. We address both these issues by the combined use of carbon nanotube high aspect ratio probes and quantifying the highly sensitive frequency modulation (FM) detection technique using a recently developed analytical method. Due to the excellent reproducibility of the measurement technique, additional information regarding solvation shell size as a function of proximity to the surface has been obtained for two very different liquids. Further, it has been possible to identify differences between chemical and geometrical effects in the chosen systems.
Pourquier, Philippe
2011-11-01
With the approval of mechlorethamine by the FDA in 1949 for the treatment of hematologic malignancies, alkylating agents are the oldest class of anticancer agents. Even though their clinical use is far beyond the use of new targeted therapies, they still occupy a major place in specific indications and sometimes represent the unique option for the treatment of refractory diseases. Here, we are reviewing the major classes of alkylating agents and their mechanism of action, with a particular emphasis for the new generations of alkylating agents. As for most of the chemotherapeutic agents used in the clinic, these compounds are derived from natural sources. With a complex but original mechanism of action, they represent new interesting alternatives for the clinicians, especially for tumors that are resistant to conventional DNA damaging agents. We also briefly describe the different strategies that have been or are currently developed to potentiate the use of classical alkylating agents, especially the inhibition of pathways that are involved in the repair of DNA lesions induced by these agents. In this line, the development of PARP inhibitors is a striking example of the recent regain of interest towards the "old" alkylating agents.
Molecular Dynamics Simulations of Kinetic Models for Chiral Dominance in Soft Condensed Matter
DEFF Research Database (Denmark)
Toxvaerd, Søren
2001-01-01
Molecular dynamics simulation, models for isomerization kinetics, origin of biomolecular chirality......Molecular dynamics simulation, models for isomerization kinetics, origin of biomolecular chirality...
Solvation phenomena in association theories with applications to oil & gas and chemical industries
DEFF Research Database (Denmark)
Kontogeorgis, Georgios; Folas, Georgios; Muro Sunè, Nuria
2008-01-01
Association theories e.g. those belonging to the SAFT family account explicitly for self- and cross-association (solvation) phenomena. Such phenomena are of great practical importance as they affect, often dramatically, the phase behaviour of many mixtures of industrial relevance. From the scient......Association theories e.g. those belonging to the SAFT family account explicitly for self- and cross-association (solvation) phenomena. Such phenomena are of great practical importance as they affect, often dramatically, the phase behaviour of many mixtures of industrial relevance. From...
Phase Equilibria and Ionic Solvation in the Lithium Tetrafluoroborate-Dimethylsulfoxide System
Gafurov, M. M.; Kirillov, S. A.; Gorobets, M. I.; Rabadanov, K. Sh.; Ataev, M. B.; Tretyakov, D. O.; Aydemirov, K. M.
2015-01-01
The phase diagram and electrical conductivity isotherms for the lithium tetrafluoroborate (LiBF4)-dimethylsulfoxide (DMSO) system and Raman spectra of DMSO and the LiBF4-DMSO solution were studied. Spectroscopic signatures of a H-bond between DMSO and BF4 - ions were found. The bonds of Li+ ions to the solvent were stronger than the bonds in DMSO dimers because formation of the solvate destroyed dimeric DMSO molecules. The τω values for DMSO molecules in the Li+-ion solvate shell of the LiBF4-DMSO system were similar to those for associated solvent molecules.
Modelos contínuos do solvente: fundamentos Continuum solvation models: fundamentals
Directory of Open Access Journals (Sweden)
Josefredo R. Pliego Jr
2006-06-01
Full Text Available Continuum solvation models are nowadays widely used in the modeling of solvent effects and the range of applications goes from the calculation of partition coefficients to chemical reactions in solution. The present work presents a detailed explanation of the physical foundations of continuum models. We discuss the polarization of a dielectric and its representation through the volume and surface polarization charges. The Poisson equation for a dielectric was obtained and we have also derived and discuss the apparent surface charge method and its application for free energy of solvation calculations.
Spectral luminescence studies of eosin solvation in water-alcohol mixtures
Energy Technology Data Exchange (ETDEWEB)
Ketsle, G.A.; Levshin, L.V.; Mel' nikov, G.V.; Saletskii, A.M.
1987-11-01
The authors investigate the effects of solvation of eosin molecules in binary water-propanol mixtures with the goal of assessing eosin as a candidate dye laser material. The fluorescence was measured with a Hitachi spectrofluorimeter and the absorption spectra were taken on a Specord spectrophotometer. Absorption and fluorescence were measured for different amounts of propanol in the solvent. Data are also given on excitation and de-excitation kinetics between ground and excited states. Values for quantum yields of fluorescence and phosphorescence, average excited state lifetime, and molecular volume of the dye with the solvated shell are tabulated.