scholarly journals Molecular Dynamics Calculation of the Thermodynamic Properties of Methane

1975 ◽  
Vol 28 (3) ◽  
pp. 315 ◽  
Author(s):  
HJM Hanley ◽  
RO Watts
Keyword(s):  
Molecular Dynamics ◽  
Thermodynamic Properties ◽  
Specific Heat ◽  
Low Temperatures ◽  
Spherically Symmetric ◽  
Method Of Molecular Dynamics ◽  
Experimental Values ◽  
Dynamics Calculation ◽  
Liquid States ◽  
Three Body

Thermodynamic properties of methane in the dense gas and liquid states have been calculated by the method of molecular dynamics. The methane pair interactions were modelled using a spherically symmetric m-6-8 potential, and the most significant three-body and quantum effects were included. Agreement between calculated and experimental values for the energy and pressure is generally good except at low temperatures and high densities. The specific heat at constant volume is also briefly discussed.

scholarly journals Structure and Dynamics of Zr4+ in Aqueous Solution: An Ab Initio QM/MM Molecular Dynamics Study

2015 ◽  
Vol 15 (2) ◽  
pp. 155-162 ◽  
Author(s):  
Suwardi Suwardi ◽  
Harno Dwi Pranowo ◽  
Ria Armunanto
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Distribution Function ◽  
Pair Potential ◽  
Structural Data ◽  
Angular Distribution Function ◽  
Dilute Aqueous Solution ◽  
Dynamical Properties ◽  
Experimental Values ◽  
Three Body

A QM/MM molecular dynamics (MD) simulation has been carried out using three-body corrected pair potential to investigate the structural and dynamical properties of Zr4+ in dilute aqueous solution. Structural data in the form of radial distribution function, coordination number distribution, and angular distribution function were obtained. The results indicate eight water molecules coordinate to zirconium ion and have two angles of O-Zr4+-O, i.e. 72.0° and 140.0° with a Zr4+-O distance of 2.34 Å. According to these results, the hydration structure of Zr4+ ion in water was more or less well-defined square antiprismatic geometry. The dynamical properties have been characterized by the ligand’s mean residence time (MRT) and Zr4+-O stretching frequencies. The inclusion of the three-body correction was important for the description of the hydrated Zr4+ ion, and the results indicated in good agreement with experimental values.

Molecular dynamics calculation of thermodynamic properties of nanostructures

2008 ◽  
Vol 11 (1-2) ◽  
pp. 19-24 ◽  
Author(s):  
I.F. Golovnev ◽  
E.I. Golovneva ◽  
V.M. Fomin
Keyword(s):  
Molecular Dynamics ◽  
Thermodynamic Properties ◽  
Dynamics Calculation

Physical properties of high-temperature solid alkali chlorides by molecular dynamics simulation using a recent EIM interatomic potential

2019 ◽  
Vol 33 (10) ◽  
pp. 1950088 ◽  
Author(s):  
Xiandai Cui ◽  
Jiaoqun Zhu ◽  
Hong Xu ◽  
Xiaomin Cheng ◽  
Weibing Zhou
Keyword(s):  
Molecular Dynamics ◽  
Heat Capacity ◽  
Specific Heat ◽  
Specific Heat Capacity ◽  
Interatomic Potential ◽  
Md Simulations ◽  
Dynamics Simulation ◽  
Experimental Values ◽  
Alkali Chlorides ◽  
Change Material

Thermophysical properties of phase change material NaCl and KCl were calculated using molecular dynamics (MD) simulations and a recent EIM interatomic potential. Density, thermal expansion coefficient, specific heat capacity were computed using equilibrium MD (EMD) simulations. The results are very close to the experimental values. The thermal conductivity was computed using two non-equilibrium MD (NEMD) methods and the results were compared with the experimental data. They appear to be relatively reasonable. Binary NaCl/KCl systems have also been investigated. The specific heat capacity with different compositions are calculated. They are very close with recent experimental results.

Carbon Nanotube and Nanostring Like Pitchfork as Molecular Gun

2008 ◽  
Vol 5 (1) ◽  
pp. 106-108 ◽  
Author(s):  
Antônio Maia de Jesus Chaves Neto ◽  
Gunar Vingre da Silva Mota
Keyword(s):  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Thermodynamic Properties ◽  
Specific Heat ◽  
Molecular Devices ◽  
Entropy Variation

We propose a system which consists of a nanotube probe and the rigid and static nanostring internal like a pitchfork. The simulation was made by classic molecular dynamics with standard parameterization. We calculated thermodynamic properties of these devices as molar specific heat and entropy variation. These facts could be useful for the construction of new molecular devices against cancer or cholesterol molecules.

Diffusion coefficients of nitric oxide in water: A molecular dynamics study

2016 ◽  
Vol 30 (27) ◽  
pp. 1650205 ◽  
Author(s):  
Sunil Pokharel ◽  
Nurapati Pantha ◽  
N. P. Adhikari
Keyword(s):  
Nitric Oxide ◽  
Molecular Dynamics ◽  
Mole Fraction ◽  
Diffusion Coefficients ◽  
Low Temperatures ◽  
Mean Square Displacement ◽  
Mutual Diffusion ◽  
Arrhenius Behavior ◽  
Self Diffusion ◽  
Experimental Values

Self-diffusion coefficients along with the mutual diffusion coefficients of nitric oxide (NO) and SPC/E water (H2O) as solute and solvent of the mixture, have been studied within the framework of classical molecular dynamics level of calculations using GROMACS package. The radial distribution function (RDF) of the constituent compounds are calculated to study solute–solute, solute–solvent and solvent–solvent molecular interactions as a function of temperature. A dilute solution of five NO molecules (mole fraction 0.018) and 280 H2O molecules (mole fraction 0.982) has been taken as the sample. The self-diffusion coefficient of the solvent is calculated by using mean square displacement (MSD) where as that for solute (NO) is calculated by using MSD and velocity auto-correlation function (VACF). The results are then compared with the available experimental values. The results from the present work for water come in good agreement, very precise at low temperatures, with the experimental values. The diffusion coefficients of NO, on the other hands, agree well with the available theoretical studies, and also with experiment at low temperatures (up to 310 K). The results at the higher temperatures (up to 333 K), however, deviate significantly with the experimental observations. Also, the mutual diffusion coefficients of NO in water have been calculated by using Darken’s relation. The temperature dependence of the calculated diffusion coefficients follow the Arrhenius behavior.

scholarly journals Thermal properties of normal and sickled hemoglobin protein

BIBECHANA ◽  
2021 ◽  
Vol 18 (1) ◽  
pp. 140-148
Author(s):  
Jhulan Powrel ◽  
Narayan P Adhikari
Keyword(s):  
Molecular Dynamics ◽  
Heat Capacity ◽  
Thermal Properties ◽  
Thermodynamic Properties ◽  
Specific Heat ◽  
Root Mean Square ◽  
Specific Heat Capacity ◽  
Mean Square ◽  
Mean Square Deviation ◽  
Sickle Hemoglobin

Thermodynamic properties of sickled and normal hemoglobin protein are considered within the framework of classical molecular dynamics. Here we have studied the specific heat capacity and RMSD (Root Mean Square Deviation) of both types of hemoglobin protein. Our investigation reveals that the specific heat capacity and RMSD for oxygenated hemoglobin protein is higher than those of de-oxygenated sickle hemoglobin protein. It is also observed that the specific heat capacity and RMSD values of sickle hemoglobin protein decrease with a rise in temperature. BIBECHANA 18 (2021) 140-148

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