scholarly journals Dependence of the atomic level Green-Kubo stress correlation function on wavevector and frequency: Molecular dynamics results from a model liquid

2014 ◽  
Vol 141 (12) ◽  
pp. 124502 ◽  
Author(s):  
V. A. Levashov
Keyword(s):  
Molecular Dynamics ◽  
Correlation Function ◽  
Atomic Level ◽  
Model Liquid ◽  
Molecular Dynamics Results

Perturbation version of the Percus–Yevick equation: the square-well potential

1978 ◽  
Vol 56 (6) ◽  
pp. 721-726 ◽  
Author(s):  
R. V. Gopala Rao ◽  
R. N. Joarder
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Correlation Function ◽  
Hard Sphere ◽  
Direct Correlation Function ◽  
Static Structure ◽  
Structure Factors ◽  
Perturbation Potential ◽  
Square Well ◽  
Molecular Dynamics Results

A perturbation treatment of the direct correlation function for the attractive forces in a fluid with the hard sphere reference system is given and the static structure factors are calculated in the framework of a square-well potential. The compressibility equation of state obtained analytically predicts the pressure very well for a relatively small perturbation potential. All these calculations are compared with Monte Carlo and molecular dynamics results of other workers for this system.

Magnetized property effect of a non-aqueous solvent upon complex formation between kryptofix 22DD with lanthanum(iii) cation: experimental aspects and molecular dynamics simulation

RSC Advances ◽  
2016 ◽  
Vol 6 (11) ◽  
pp. 9096-9105 ◽  
Author(s):  
Gholam Hossien Rounaghi ◽  
Mostafa Gholizadeh ◽  
Fatemeh Moosavi ◽  
Iman Razavipanah ◽  
Hossein Azizi-Toupkanloo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Correlation Function ◽  
Molecular Dynamics Simulation ◽  
Pair Correlation ◽  
Molar Conductance ◽  
Methanol Solution ◽  
Dynamics Simulation ◽  
Aqueous Solvent ◽  
Different Temperatures ◽  
Kryptofix 22Dd

The variation of molar conductance versus mole ratio for (kryptofix 22DD·La)3+ complex in methanol solution at different temperatures is in accordance with the variation of pair correlation function of oxygen atoms.

scholarly journals Using Molecular Dynamics to Gain Atomic-Level Insight into Bilayer Properties Measured with NMR and Neutron Spin-Echo Spectroscopy

2021 ◽  
Vol 120 (3) ◽  
pp. 224a-225a
Author(s):  
Milka Doktorova ◽  
George Khelashvili ◽  
Trivikram R. Molugu ◽  
Rana Ashkar ◽  
Michael F. Brown
Keyword(s):  
Molecular Dynamics ◽  
Spin Echo ◽  
Atomic Level ◽  
Neutron Spin ◽  
Neutron Spin Echo ◽  
Insight Into

Simulation of Thermal Stability and Friction: A Lubricant Confined Between Monolayers of Wear Inhibitors on Iron Oxide

1998 ◽  
Vol 543 ◽  
Author(s):  
T. Çağin ◽  
Y. Zhou ◽  
E. S. Yamaguchi ◽  
R. Frazier ◽  
A. Ho ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Thermal Stability ◽  
Quantum Chemical ◽  
Md Simulations ◽  
Atomic Level ◽  
The Self ◽  
Self Assembled Monolayer ◽  
Thermal Stabilities ◽  
Frictional Forces ◽  
Thermal Stability Of

AbstractTo understand antiwear phenomena in motor engines at the atomic level and provide evidence inselecting future ashless wear inhibitors, we studied the thermal stability of the self-assembled monolayer(SAM) model for dithiophosphate (DTP) and dithiocarbamate (DTC) molecules on the iron oxidesurface using molecular dynamics. The interactions for DTP, DTC and Fe2O3 are evaluated based on aforce field derived from fitting to ab initio quantum chemical calculations of dimethyl DTP (and DTC)and Fe(OH)2(H2O)2-DTP (DTC) clusters. MD simulations at constant-NPT are conducted to assesrelative thermal stabilities of the DTP and DTC with different pendant groups (n-propyl, i-propyl, npentyl.and i-pentyl). To investigate frictional process, we employ a steady state MD method, in whichone of the Fe2O3 slabs maintained at a constant linear velocity. We obtain the time averaged normaland frictional forces from the interatomic forces. Then, we calculated the friction coefficient at theinterface between SAMs of DTP and the confined lubricant, hexadecane, to assess the shear stability ofDTPs with different pendant groups.

Hydrogen Storage in MgH2 Matrices: An Ab-Initio Study of Mg-MgH2 Interface

2008 ◽  
Vol 139 ◽  
pp. 23-28 ◽  
Author(s):  
Simone Giusepponi ◽  
Massimo Celino ◽  
Fabrizio Cleri ◽  
Amelia Montone
Keyword(s):  
Molecular Dynamics ◽  
Total Energy ◽  
Ab Initio ◽  
Atomic Hydrogen ◽  
Level Structure ◽  
Atomic Level ◽  
Work Of Adhesion ◽  
Ab Initio Study ◽  
Dynamics Method ◽  
Good Agreement

We studied the atomic-level structure of a model Mg-MgH2 interface by means of the Car-Parrinello molecular dynamics method (CPMD). The interface was characterized in terms of total energy calculations, and an estimate of the work of adhesion was given, in good agreement with experimental results on similar systems. Furthermore, the interface was studied in a range of temperatures of interest for the desorption of hydrogen. We determined the diffusivity of atomic hydrogen as a function of the temperature, and give an estimate of the desorption temperature.

Determination of the Stress Distribution at the Interface Metal-Oxide: Numerical and Theoretical Considerations

2005 ◽  
Vol 237-240 ◽  
pp. 145-150 ◽  
Author(s):  
Sébastien Garruchet ◽  
A. Hasnaoui ◽  
Olivier Politano ◽  
Tony Montesin ◽  
J. Marcos Salazar ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Stress Distribution ◽  
Oxide Film ◽  
Metal Oxide ◽  
Reaction Kinetics ◽  
Analytical Model ◽  
Equilibrium Thermodynamics ◽  
Theoretical Considerations ◽  
Molecular Dynamics Results

In this paper we give a brief presentation of the approaches we have recently developed on the oxidation of metals. Firstly, we present an analytical model based on non-equilibrium thermodynamics to describe the reaction kinetics present during the oxidation of a metal. Secondly, we present the molecular dynamics results obtained with a code specially tailored to study the oxidation and growth of an oxide film of aluminium. Our simulations present an excellent agreement with experimental results.

scholarly journals Molecular Dynamics Simulations for Effects of Fluoropolymer Binder Content in CL-20/TNT Based Polymer-Bonded Explosives

Molecules ◽  
2021 ◽  
Vol 26 (16) ◽  
pp. 4876
Author(s):  
Shenshen Li ◽  
Jijun Xiao
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Correlation Function ◽  
Binding Energy ◽  
Hydrogen Bonds ◽  
Bond Length ◽  
Pair Correlation Function ◽  
Pair Correlation ◽  
Binder Content ◽  
Polymer Bonded Explosives

In order to better understand the role of binder content, molecular dynamics (MD) simulations were performed to study the interfacial interactions, sensitivity and mechanical properties of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane/2,4,6-trinitrotoluene (CL-20/TNT) based polymer-bonded explosives (PBXs) with fluorine rubber F2311. The binding energy between CL-20/TNT co-crystal (1 0 0) surface and F2311, pair correlation function, the maximum bond length of the N–NO2 trigger bond, and the mechanical properties of the PBXs were reported. From the calculated binding energy, it was found that binding energy increases with increasing F2311 content. Additionally, according to the results of pair correlation function, it turns out that H–O hydrogen bonds and H–F hydrogen bonds exist between F2311 molecules and the molecules in CL-20/TNT. The length of trigger bond in CL-20/TNT were adopted as theoretical criterion of sensitivity. The maximum bond length of the N–NO2 trigger bond decreased very significantly when the F2311 content increased from 0 to 9.2%. This indicated increasing F2311 content can reduce sensitivity and improve thermal stability. However, the maximum bond length of the N–NO2 trigger bond remained essentially unchanged when the F2311 content was further increased. Additionally, the calculated mechanical data indicated that with the increase in F2311 content, the rigidity of CL-20/TNT based PBXs was decrease, the toughness was improved.

Structural and Mechanical Properties of a Simulated Nickel Nanophase

1995 ◽  
Vol 400 ◽  
Author(s):  
G. D’Agostino ◽  
H. Van Swygenhoven
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Local Minimum ◽  
Minimum Energy ◽  
Perfect Crystal ◽  
Atomic Level ◽  
Dynamic Evolution ◽  
Plastic Behaviour ◽  
Simulated Sample ◽  
Parallel Code

AbstractThe present paper is aimed at studying the physics of a nickel nanophase at the atomic level. A dense polycrystal has been designed by ideally growing many nano-crystals from randomly distributed seeds and truncating them through a Voronoi construction. The sample has been brought to thermodynamic equilibrium and quenched to its local minimum energy thus leading to a mechanically stable system. The dynamic evolution has been simulated by means of classical molecular dynamics employing a Finnis-Sinclair interactive potential. Owing to the large number of atoms required, a parallel code has been developed. Elastic and plastic behaviour of the simulated sample has been compared with that of a perfect crystal. Evidence of an enhanced plastic behaviour has been observed when severe tensile stresses are applied.

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