Penetration and Displacement Behavior of N2 in Porous Interlayer Structures Containing Water/Salt Component by Molecular Dynamics Simulation

Molecules ◽  
2021 ◽  
Vol 26 (17) ◽  
pp. 5168
Author(s):  
Zhibin Jiang ◽  
Liqiang Sima ◽  
Lisha Qi ◽  
Xiaoguang Wang ◽  
Jie Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Dynamics Simulation ◽  
Diffusion Characteristics ◽  
Petroleum Resources ◽  
Salt Component ◽  
Water Salt ◽  
Displacement Behavior ◽  
Dynamics Simulations ◽  
Porous Interlayer ◽  
And Diffusion

The penetration and displacement behavior of N2 molecules in porous interlayer structures containing a water/salt component with porosities of 4.29%, 4.73%, 5.17%, 7.22%, and 11.38% were explored using molecular dynamics simulations. The results demonstrated that the large porosity of the interlayer structures effectively enhanced the permeation and diffusion characteristics of N2. The water and salt in the interlayer structures were displaced during the injection of N2 in the porosity sequence of 4.29% < 4.73% < 5.17% < 7.22% < 11.38%. The high permeance of 7.12 × 10−6 indicated that the interlayer structures with a porosity of 11.38% have better movability. The strong interaction of approximately 15 kcal/mol between N2 and H2O had a positive effect on the diffusion of N2 and the displacement of H2O before it reached a stable equilibrium state. The distribution of N2 in porous interlayer structures and the relationship between the logarithm of permeability and breakthrough pressure were presented. This work highlighted the effects of porosity on the permeability and diffusion of N2/H2O in the interlayer, thus providing theoretical guidance for the development of petroleum resources.

scholarly journals A Study of the Adsorption and Diffusion Behavior of a Single Polydimethylsiloxane Chain on a Silicon Surface by Molecular Dynamics Simulation

2011 ◽  
Vol 391-392 ◽  
pp. 998-1002
Author(s):  
Jian Quan Li ◽  
Dan Mu
Keyword(s):  
Molecular Dynamics ◽  
Adsorption Energy ◽  
Dynamic Properties ◽  
Relative Dielectric Constant ◽  
Degree Of Polymerization ◽  
Dynamics Simulation ◽  
Dynamics Simulations ◽  
Chain Lengths ◽  
The Relationship ◽  
And Diffusion

The adsorption and diffusion of polydimethylsiloxane (PDMS) with different chain lengths on a silicon (111) surface were studied by molecular dynamics simulations. The relative dielectric constant was selected to be 1 to mimic a vacuum. The chains were all present as two dimensional (2D) adsorption conformation on the surface but different conformations and dynamic properties were found in the two absolutely different environments. The relationship between the adsorption energy of the different chain lengths and the degree of polymerization follows a linear function and the average adsorption energy per segment is -0.42 kcal/mol. In addition, the diffusion coefficient (D) of these chains scales with the degree of polymerization (N) as N-3/2.

Molecular dynamics simulation of multi-constituent gas diffusion properties in Venus atmosphere

2021 ◽  
Author(s):  
Wen Gao ◽  
Xiaoning Yang ◽  
Jing Wang ◽  
Quanwen Hou ◽  
Yanqiang Bi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficients ◽  
Gas Diffusion ◽  
Dynamics Simulation ◽  
Diffusion Characteristics ◽  
Temperature And Pressure ◽  
Experimental Values ◽  
Dynamics Simulations ◽  
Interdiffusion Coefficients ◽  
Diffusion Properties

Abstract The purpose of studying the Venus’s atmosphere is to model and simulate Venus’s environment. One of the key parameters of the Venus’s atmosphere is diffusion coefficient. Experimental measurements of diffusion coefficients are particularly difficult under Venus’s environmental conditions. Molecular dynamics have become an important method for studying the properties and dynamics of microscopic systems. In this paper, the equilibrium molecular dynamics (EMD) simulations are used to calculate the interdiffusion coefficients of carbon dioxide (CO2) and nitrogen (N2) at room temperature and pressure in combination with Darken's equation. And the results are compared with experimental values and empirical equations to verify the rationality of the calculation method and the accuracy of the results. The interdiffusion coefficients of trace gases on the surface of Venus for the CO2 system in different states and the CO2-N2 interdiffusion coefficients with altitude in the Venus environment are given. The results show that the diffusion coefficients of the gases on the surface of Venus are two orders of magnitude smaller than those in the Earth's atmosphere and molecular dynamics simulations can well predict the diffusion characteristics of the Venus’s atmosphere and support the simulation of the Venus’s surface environment and the Venus’s atmosphere model.

Molecular dynamics simulation of a LixMn2O4 spinel cathode material in Li-ion batteries

RSC Advances ◽  
2016 ◽  
Vol 6 (116) ◽  
pp. 115354-115363 ◽  
Author(s):  
Ali Asadi ◽  
Seyed Foad Aghamiri ◽  
Mohammad Reza Talaie
Keyword(s):  
Molecular Dynamics ◽  
Cathode Material ◽  
Dynamics Simulation ◽  
Li Ion Batteries ◽  
Particle Level ◽  
Electrochemical Cycling ◽  
Li Ion ◽  
Spinel Cathode ◽  
Dynamics Simulations ◽  
And Diffusion

Molecular dynamics simulations and a particle-level mathematical model were used to study the state of charge dependent mechanical and diffusion properties of lithium manganese oxide as a cathode material in Li-ion batteries during electrochemical cycling.

Multicanonical Molecular Dynamics Simulation Study of the Liquid-Solid and Solid-Solid Transitions in Lennard-Jones Clusters

2011 ◽  
Author(s):  
Toshihiro Kaneko ◽  
Kenji Yasuoka ◽  
Ayori Mitsutake ◽  
Xiao Cheng Zeng
Keyword(s):  
Molecular Dynamics ◽  
Heat Capacity ◽  
Transition Temperature ◽  
Peak Position ◽  
Temperature Curve ◽  
Dynamics Simulation ◽  
Lennard Jones ◽  
Dynamics Simulations ◽  
First Time ◽  
Good Agreement

Multicanonical molecular dynamics simulations are applied, for the first time, to study the liquid-solid and solid-solid transitions in Lennard-Jones (LJ) clusters. The transition temperatures are estimated based on the peak position in the heat capacity versus temperature curve. For LJ31, LJ58 and LJ98, our results on the solid-solid transition temperature are in good agreement with previous ones. For LJ309, the predicted liquid-solid transition temperature is also in agreement with previous result.

scholarly journals Reactive molecular dynamics simulation of the high-temperature pyrolysis of 2,2′,2′′,4,4′,4′′,6,6′,6′′-nonanitro-1,1′:3′,1′′-terphenyl (NONA)

RSC Advances ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 5507-5515
Author(s):  
Liang Song ◽  
Feng-Qi Zhao ◽  
Si-Yu Xu ◽  
Xue-Hai Ju
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics ◽  
Ring Compounds ◽  
Fused Ring ◽  
Dynamics Simulations

The bimolecular and fused ring compounds are found in the high-temperature pyrolysis of NONA using ReaxFF molecular dynamics simulations.

Molecular Dynamics Simulation Study of Lecithin Inhibiting Hydrate-Dissociation

2017 ◽  
Vol 890 ◽  
pp. 252-259
Author(s):  
Le Wang ◽  
Guan Cheng Jiang ◽  
Xin Lin ◽  
Xian Min Zhang ◽  
Qi Hui Jiang
Keyword(s):  
Molecular Dynamics ◽  
Water Movement ◽  
Simulation Analysis ◽  
Mass Density ◽  
Dynamics Simulation ◽  
Dissociation Process ◽  
Hydrate Dissociation ◽  
Hydrocarbon Chains ◽  
Dynamics Simulations ◽  
Mass Density Profile

Molecular dynamics simulations are used to study the dissociation inhibiting mechanism of lecithin for structure I hydrates. Adsorption characteristics of lecithin and PVP (poly (N-vinylpyrrolidine)) on the hydrate surfaces were performed in the NVT ensemble at temperatures of 277K and the hydrate dissociation process were simulated in the NPT ensemble at same temperature. The results show that hydrate surfaces with lecithin is more stable than the ones with PVP for the lower potential energy. The conformation of lecithin changes constantly after the balanced state is reached while the PVP molecular dose not. Lecithin molecule has interaction with lecithin nearby and hydrocarbon-chains of lecithin molecules will form a network to prevent the diffusion of water and methane molecules, which will narrow the available space for hydrate methane and water movement. Compared with PVP-hydrate simulation, analysis results (snapshots and mass density profile) of the dissociation simulations show that lecithin-hydrate dissociates more slowly.

Molecular Dynamics Simulations of High Energy Cascades in Iron

1994 ◽  
Vol 373 ◽  
Author(s):  
Roger E. Stoller
Keyword(s):  
Molecular Dynamics ◽  
Three Dimensional ◽  
High Energy ◽  
Dynamics Simulation ◽  
Method Of Molecular Dynamics ◽  
Energy Cascades ◽  
Iron Based ◽  
The Many ◽  
Property Changes ◽  
Dynamics Simulations

AbstractA series of high-energy, up to 20 keV, displacement cascades in iron have been investigated for times up to 200 ps at 100 K using the method of molecular dynamics simulation. Thesimulations were carried out using the MOLDY code and a modified version of the many-bodyinteratomic potential developed by Finnis and Sinclair. The paper focuses on those results obtained at the highest energies, 10 and 20 keV. The results indicate that the fraction of the Frenkel pairs surviving in-cascade recombination remains fairly high in iron and that the fraction of the surviving point defects that cluster is lower than in materials such as copper. In particular, vacancy clustering appears to be inhibited in iron. Some of the interstitial clusters were observed to exhibit an unexpectedly complex, three-dimensional morphology. The observations are discussed in terms of their relevance to microstructural evolution and mechanical property changes in irradiated iron-based alloys.

Molecular Dynamics Simulation of Sputtering with Mmany-Body Interactions

1988 ◽  
Vol 100 ◽  
Author(s):  
Davy Y. Lo ◽  
Tom A. Tombrello ◽  
Mark H. Shapiro ◽  
Don E. Harrison
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Single Crystal ◽  
Low Energy ◽  
Dynamics Simulation ◽  
Embedded Atom Method ◽  
Many Body ◽  
Embedded Atom ◽  
Dynamics Simulations ◽  
Small Single Crystal

ABSTRACTMany-body forces obtained by the Embedded-Atom Method (EAM) [41 are incorporated into the description of low energy collisions and surface ejection processes in molecular dynamics simulations of sputtering from metal targets. Bombardments of small, single crystal Cu targets (400–500 atoms) in three different orientations ({100}, {110}, {111}) by 5 keV Ar+ ions have been simulated. The results are compared to simulations using purely pair-wise additive interactions. Significant differences in the spectra of ejected atoms are found.

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