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.

Molecular Dynamic Simulation of Carbon Nanostructures Formation

2014 ◽  
Vol 1040 ◽  
pp. 92-96
Author(s):  
Denis A. Tatarnikov ◽  
Aleksey V. Godovykh
Keyword(s):  
Thermodynamic Properties ◽  
Molecular Dynamic Simulation ◽  
Molecular Dynamic ◽  
Dynamic Simulation ◽  
Carbon Nanostructures ◽  
Carbon Nanomaterials ◽  
Statistical Data ◽  
New Materials ◽  
Molecular Dynamic Simulation Study ◽  
Stable Structures

This paper is devoted to the study of stable structures of various carbon nanomaterials using molecular dynamic simulation, study of their properties and characteristics, as well as search for possible later use in nanoelectronics and nanomechanics. We develop programs for computation of the system of atoms at every step and visualization of that data, also we research of thermodynamic properties and conditions of formation of different carbon nanostructures, try to predict existence of new materials. Nowadays we have two separate programs: one for computation and one for visualization. We continue to collect statistical data, investigate behavior of the system under different conditions.

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.

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