Structure, Stability, Thermodynamic Properties, and IR Spectra of the Protonated Water Decamer H+(H2O)10

2009 ◽  
Vol 113 (32) ◽  
pp. 9237-9242 ◽  
Author(s):  
S. Karthikeyan ◽  
Kwang S. Kim
Keyword(s):  
Thermodynamic Properties ◽  
Ir Spectra ◽  
Structure Stability

Structure, Stability, Thermodynamic Properties, and Infrared Spectra of the Protonated Water Octamer H+(H2O)8

2008 ◽  
Vol 112 (41) ◽  
pp. 10120-10124 ◽  
Author(s):  
S. Karthikeyan ◽  
Mina Park ◽  
Ilgyou Shin ◽  
Kwang S. Kim
Keyword(s):  
Thermodynamic Properties ◽  
Infrared Spectra ◽  
Structure Stability

FIRST-PRINCIPLES CALCULATIONS OF STRUCTURE, STABILITY AND THERMODYNAMIC PROPERTIES OF fcc-6LiT UNDER HIGH TEMPERATURES AND PRESSURES

2011 ◽  
Vol 25 (05) ◽  
pp. 333-344 ◽  
Author(s):  
CHENGHUA HU ◽  
FENG WANG ◽  
CHUANHUI XIA ◽  
ZHOU ZHENG ◽  
WEIYI REN
Keyword(s):  
Heat Capacity ◽  
Melting Point ◽  
Thermodynamic Properties ◽  
Debye Temperature ◽  
High Temperatures ◽  
First Principles ◽  
Critical Pressure ◽  
Structure Stability ◽  
First Principles Calculations ◽  
Different Temperatures

We perform first-principles calculations for fcc-6 LiT in order to study its structure, stability and thermodynamic properties under high temperatures and pressures. We find that melting point of 6 LiT (0 GPa) is about 680 K, and rise with the pressures. Reverse equivalent pressure P r and critical pressure P c of different temperatures are predicted from [Formula: see text] or [Formula: see text], and they are found to increase with temperature. 6 LiT should be stable under the condition of P < 80 GPa and T < 680 K . We also find that pressure and temperature will cause different effect of shear on the {100} and {110} planes. Heat capacity of different pressures increase with temperature and closes to the Dulong–Petit limit at higher temperatures. Debye temperature decreases with temperature, and increases with pressure.

Structural, elastic, electronic and thermodynamic properties of ZrB2 under high-pressure: First-principle study

2018 ◽  
Vol 32 (16) ◽  
pp. 1850200
Author(s):  
Guo Zhang ◽  
Yu-Xin Zhao ◽  
Jun Zhu ◽  
Yan-Jun Hao ◽  
Lin Zhang
Keyword(s):  
High Pressure ◽  
High Temperature ◽  
Thermodynamic Properties ◽  
Dispersion Curve ◽  
Phonon Dispersion ◽  
Harmonic Approximation ◽  
Optimization Method ◽  
Hexagonal Structure ◽  
Phonon Dispersion Curve ◽  
Structure Stability

The structure of ZrB2 under high-pressure was predicted by Particle Swarm Optimization method (CALYPSO). We investigated the structure stability, phonon dispersion curve, elasticity, electronic structure and thermodynamic properties of ZrB2 under high-pressure and high-temperature via first-principles calculations. It maintained the hexagonal structure when the pressure lowers below 600 GPa at 0 K, which is confirmed by the calculated phonon dispersion curve. Studies indicate that the elastic modulus and Poisson’s ratio increase monotonically with pressure, as supported by some theoretical and experimental evidences. Calculated anisotropic factors demonstrate that compression and shear isotropy of ZrB2 weakens as the pressure increases. Using the quasi-harmonic approximation Debye model, the Debye temperature, sound velocity, expansion coefficient, thermal capacity under the high-temperature and pressure were also predicted.

Structure, Stabilities, Thermodynamic Properties, and IR Spectra of Acetylene Clusters (C2H2)n=2−5

2010 ◽  
Vol 6 (10) ◽  
pp. 3190-3197 ◽  
Author(s):  
S. Karthikeyan ◽  
Han Myoung Lee ◽  
Kwang S. Kim
Keyword(s):  
Thermodynamic Properties ◽  
Ir Spectra

scholarly journals Dynamic simulation of liquid molecular nanoclusters: structure, stability and quantification of internal (pseudo)symmetries

2019 ◽  
Vol 43 (5) ◽  
pp. 2077-2084 ◽  
Author(s):  
Angelo Gavezzotti ◽  
Leonardo Lo Presti
Keyword(s):  
Thermodynamic Properties ◽  
Dynamic Simulation ◽  
Structure Stability ◽  
Nanoscale Dynamics

In a few hours on a standard laptop, AA-CLP MD correctly reproduces the thermodynamic properties of bulk liquids and provides information on the nanoscale dynamics of liquid nanoclusters.

A Theoretical Study on the Vibrational Spectra and Thermodynamic Properties for the Derivatives of HNS with –CH3, –N3, and –NF2 Groups

2013 ◽  
Vol 742 ◽  
pp. 202-208 ◽  
Author(s):  
Gui Xiang Wang ◽  
Xue Dong Gong ◽  
He Ming Xiao
Keyword(s):  
Thermodynamic Properties ◽  
Ir Spectra ◽  
Vibrational Spectra ◽  
Electronic Structures ◽  
Theoretical Study ◽  
Vibrational Analysis ◽  
Experimental Results ◽  
Group Additivity ◽  
Good Group ◽  
Derivatives Of

The derivatives of HNS are optimized to obtain their molecular geometries and electronic structures at the DFT-B3LYP/ 6-31G* level. Their IR spectra are obtained and assigned by vibrational analysis. Compared with the experimental results, all the calculated IR data are found to be reliable. Based on the frequencies scaled by 0.96 and the principle of statistic thermodynamics, the thermodynamic properties are evaluated, which are respectively linearly related with the number of methyl, azido and difluoramino groups as well as the temperature, obviously showing good group additivity.

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