scholarly journals Chiral Phonons in Biocrystals

2021 ◽  
Author(s):  
Won Jin Choi ◽  
Keiichi Yano ◽  
Minjeong Cha ◽  
Felippe Colombari ◽  
Yichun Wang ◽  
...  
Keyword(s):  
Experimental Data ◽  
Amino Acids ◽  
Theoretical Analysis ◽  
Lattice Vibrations ◽  
Structure Property ◽  
Spectral Signatures ◽  
Structure Property Relationships ◽  
Left And Right ◽  
Collective Vibrations ◽  
Chiroptical Spectroscopy

Abstract Chiral phonons are concerted mirror-symmetric movements of atomic groups connected by covalent and intermolecular bonds. Finding chiral phonons in biocrystals is fundamentally and technologically important because these lattice vibrations should be highly specific to their short- and long-range organizations. Based on theoretical and experimental data they might be expected but not identified or utilized. Here we show that terahertz chiroptical spectroscopy enables registration and attribution of chiral phonons in microcrystals of numerous amino acids and dipeptides. Theoretical analysis and computer simulations confirm that sharp mirror-symmetric bands observed for left and right enantiomers originate from collective vibrations of biomolecules interconnected by hydrogen bonds into helical chains. Structure-property relationships for strong phonons with rotatory components in biocrystals were also identified. Bladder stones and health supplements display strong spectral signatures of chiral phonons indicating their immediate importance for biomedicine.

Structure property relationships in core-shell BaTiO3–LiF ceramics

1993 ◽  
Vol 8 (4) ◽  
pp. 871-879 ◽  
Author(s):  
C.A. Randall ◽  
S.F. Wang ◽  
D. Laubscher ◽  
J.P. Dougherty ◽  
W. Huebner
Keyword(s):  
Experimental Data ◽  
Dielectric Properties ◽  
Dielectric Property ◽  
Potential Application ◽  
Microstructural Development ◽  
Core Shell ◽  
Structure Property ◽  
The Core ◽  
Structure Property Relationships ◽  
Multilayer Capacitors

A sintering, microstructural development and dielectric property study of BaTiO3–LiF ceramics was performed to assess the potential application of low-fired multilayer capacitors. Not only does LiF allow for sintering below 1000 °C, it also allows for the manipulation of dielectric properties and interfaces within BaTiO3–LiF ceramics. Using mixing laws, a model of the dielectric properties of the core-shell microstructures is presented that agrees well with the observed experimental data.

scholarly journals RELATIONSHIP BETWEEN MOLAR PARAMETERS OF VISCOUS FLOW AND ULTRASONIC WAVE PROPAGATION IN AQUEOUS SOLUTIONS OF AMINO ACIDS

2018 ◽  
Vol 59 (6) ◽  
pp. 64
Author(s):  
Elena Yu. Tyunina ◽  
Valentin G. Badelin
Keyword(s):  
Experimental Data ◽  
Amino Acids ◽  
Aqueous Solutions ◽  
Ultrasound Velocity ◽  
Ultrasound Wave ◽  
Structure Property ◽  
Sample Standard Deviation ◽  
Concentration Dependences ◽  
Amino Acid Solutions ◽  
The Many

Quantitative structure-property relationship (QSPR) correlations have been widely applied in biological active solutes over several decades. Many new descriptors (parameters) have been developed. Of the many parameters reported in literature, it is argued that the volume (constitutional, geometrical, compressibility) properties play an important role in determining the overall state of proteins consisting of the various amino acids residuals. On basis of experimental data on density, viscosity and ultrasound velocity for aqueous solutions of amino acids, the volume effects in characteristics of impulse transfer and ultrasound wave were studied. The analysis on the correlations between molar parameters of viscosity and ultrasound velocity and molar volume for aqueous solutions of glycine, alanine, aminobutanoic acid, valine, leucine and serine has been carried. It was shown, that the temperature and the concentration dependences of viscosity and ultrasound velocity in the aqueous amino acids solutions may be represented using the molar approach of Krestov-Afanas`ev. An evaluation of the degree of correspondence of the correlation dependences to the experimental data was performed with the minimum distribution dispersion (SD), which was also called the sample standard deviation for regression, and the correlation coefficient (rcorr). It was shown that on basis of the correlations obtained, the densities or the molar volumes can be successfully used for the estimation of unknown values of the viscosities and sound speeds for the amino acid solutions.

Structure–Property Relationships for a Series of Poly(ester amide)s Containing Amino Acids

2014 ◽  
Vol 53 (4) ◽  
pp. 1452-1460 ◽  
Author(s):  
Abdolrasoul Soleimani ◽  
Stephan Drappel ◽  
Rina Carlini ◽  
Adela Goredema ◽  
Elizabeth R. Gillies
Keyword(s):  
Amino Acids ◽  
Structure Property ◽  
Structure Property Relationships

scholarly journals Quantitative Structure–Property Relationships from Experiments for CH4 Storage and Delivery by Metal–Organic Frameworks

Crystals ◽  
2020 ◽  
Vol 10 (8) ◽  
pp. 700
Author(s):  
Eyas Mahmoud
Keyword(s):  
Experimental Data ◽  
Pore Volume ◽  
Storage Capacity ◽  
Metal Organic Frameworks ◽  
Quantitative Structure ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Quantitative Structure Property Relationships ◽  
Metal Organic ◽  
Ch4 Storage

Quantitative structure–property relationships (QSPRs) can be applied to metal–organic frameworks (MOFs) to allow for reasonable estimates to be made of the CH4 storage performance. QSPRs are available for CH4 storage of MOFs, but these were obtained from Grand Canonical Monte Carlo (GCMC) simulations which have come under scrutiny and of which the accuracy has been questioned. Here, QSPRs were developed from experimental data and insights are provided on how to improve storage and deliverable CH4 storage capacity based on material properties. Physical properties of MOFs, such as density, pore volume, and largest cavity diameter (LCD), and their significance for CH4 storage capacity were assessed. One relationship that was found is that CH4 gravimetric storage capacity is directly proportional to Brunauer–Emmett–Teller (BET) surface area (r2 > 90%). The QSPRs demonstrated the effect of van der Waals forces involved in CH4 adsorption. An assessment was made of the accuracy of QSPRs made by GCMC as compared to QSPRs derived from experimental data. Guidelines are provided for optimal design of MOFs, including density and pore volume. With the recent achievement of the gravimetric 2012 DOE CH4 storage target, the QSPRs presented here may allow for the prediction of structural descriptors for CH4 storage capacity and delivery.

scholarly journals Structure–property relationships in aromatic thioethers featuring aggregation-induced emission: solid-state structures and theoretical analysis

CrystEngComm ◽  
2019 ◽  
Vol 21 (19) ◽  
pp. 3097-3105 ◽  
Author(s):  
Marco Saccone ◽  
Steffen Riebe ◽  
Jacqueline Stelzer ◽  
Christoph Wölper ◽  
Constantin G. Daniliuc ◽  
...  
Keyword(s):  
Solid State ◽  
Theoretical Analysis ◽  
Quantum Yields ◽  
Structure Property ◽  
Aggregation Induced Emission ◽  
Π Interactions ◽  
Fluorescence Quantum Yields ◽  
Structure Property Relationships ◽  
Solid State Structures

The evolution of the fluorescence quantum yields was correlated with the increase of C–H⋯π and the decrease of π⋯π interactions in the solid state.

A Quantitative Structure-Property Relationship Study of the Adsorption of Amino Acids on Kaolinite Surfaces

2018 ◽  
Vol 3 (2) ◽  
pp. 21-35 ◽  
Author(s):  
Yu Heng Ou ◽  
Len Chang ◽  
Chia Ming Chang
Keyword(s):  
Amino Acids ◽  
Chemical Potential ◽  
Electron Flow ◽  
Minor Role ◽  
Quantitative Structure ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Adsorption Behaviors ◽  
Quantitative Structure Property Relationships ◽  
A Minor

This article describes how the adsorption behaviors of various kinds of amino acids onto kaolinite surfaces were investigated by the quantum-chemical calculations and the quantitative structure-property relationships (QSPR). The QSPR results revealed that both adsorption energies of amino acids on tetrahedral Si-O and octahedral Al-O surfaces were mainly affected by the chemical potential and the negative of maximum negative charges of amino acids, which represent the electron flow and the hydrogen bonding between adsorbent-adsorbate interactions. The dispersion and polarization play a minor role in the amino acids adsorption on tetrahedral Si-O and octahedral Al-O surfaces, respectively.

Microdiffraction Patterns of Small Metallic Particles II; Theoretical Analysis

1982 ◽  
Vol 40 ◽  
pp. 668-669
Author(s):  
A. Gómez ◽  
P. Schabes-Retchkiman ◽  
M. José-Yacamán ◽  
T. Ocaña
Keyword(s):  
Experimental Data ◽  
Electron Diffraction ◽  
Theoretical Analysis ◽  
Size Range ◽  
Dynamical Theory ◽  
Metallic Particles ◽  
Splitting Effect

The splitting effect that is observed in microdiffraction pat-terns of small metallic particles in the size range 50-500 Å can be understood using the dynamical theory of electron diffraction for the case of a crystal containing a finite wedge. For the experimental data we refer to part I of this work in these proceedings.

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