Scaling of the time-dependent diffusion coefficient by molecular dynamics simulation

1993 ◽  
Vol 71 (22) ◽  
pp. 3665-3668 ◽  
Author(s):  
Ignacio Zúñiga ◽  
Pep Español
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficient ◽  
Molecular Dynamics Simulation ◽  
Time Dependent ◽  
Dynamics Simulation

scholarly journals Construction of the Small Intestine Epithelial Cell Model Based on Molecular Dynamics Simulation and Preliminary Exploration of Drug Intestinal Absorption Prediction

2021 ◽  
Author(s):  
Yanshuang Shi ◽  
Menke Sheng ◽  
Qingsong Qu ◽  
Yuyao Liao ◽  
Lijng Lv ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficient ◽  
Molecular Dynamics Simulation ◽  
Epithelial Cell ◽  
Cell Membrane ◽  
Intestinal Epithelial Cell ◽  
Dynamics Simulation ◽  
Intestinal Epithelial ◽  
Free Diffusion ◽  
Small Intestinal

Abstract In this study, molecular dynamics simulation was applied to the construction of small intestinal epithelial cell membrane and prediction of drug absorption. First, we constructed a system of a small intestinal epithelial cell membrane that was close to the real proportion and investigated the effects of temperature, water layer thickness, and ionic strength on membrane properties to optimize environmental parameters. Next, three drugs with different absorptivity, including Ephedrine (EPH), Quercetin (QUE), and Baicalin (BAI), were selected as model drugs to study the ability of drugs through the membrane by the free diffusion and umbrella sampling simulation, and the drug permeation ability was characterized by the free diffusion coefficient D and free energy barrier (△G) in the processes. The results showed that the free diffusion coefficient D’ and △G’ orders of the three drugs were consistent with the classical experimental absorption order, indicating that these two parameters could be used to jointly characterize the membrane permeability of the drugs.

scholarly journals Diffusion of Water and Diatomic Oxygen in Poly(3-hexylthiophene) Melt: A Molecular Dynamics Simulation Study

2012 ◽  
Vol 11 (1 and 2) ◽  
Author(s):  
Julia Deitz ◽  
Yeneneh Yimer ◽  
Mesfin Tsige
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficient ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Fick’S Law ◽  
Fick's Law ◽  
Diffusion Behavior

Diffusion behavior of water, diatomic oxygen, and a mixture of both into a poly(3-hexylthiophene)[P3HT] melt were investigated using Molecular Dynamics Simulation. Once simulations were complete, the data was analyzed to determine the diffusion coefficient of those molecules in P3HT using Fick’s law. The diffusion coefficient values were then plotted as a function of concentration and temperature to determine if trends existed. For both water and oxygen, no dependence was observed of the diffusion coefficient on concentration and temperature for the ranges studied. However, a variation in the diffusion coefficient on concentration was observed due to the expected inhomogeneity of the P3HT melt. In the presence of O2, the diffusion of H2O decreased significantly by a factor between four and five, while in the presence of H2O, the diffusion of O2 slightly decreased.

scholarly journals Structural Analyses of [Li Salt+Triglyme)] and Ionic Transport in Li-Air Battery Using Molecular Dynamics Simulation

2020 ◽  
Vol 27 (1) ◽  
pp. 13-22
Author(s):  
Md Khorshed Alam ◽  
Wataru Yamamoto ◽  
Hiromitsu Takaba
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficient ◽  
Molecular Dynamics Simulation ◽  
Force Fields ◽  
Ionic Transport ◽  
Dynamics Simulation ◽  
Self Diffusion ◽  
Air Battery ◽  
Self Diffusion Coefficient

In this work, molecular dynamics (MD) study of triglyme (G3) solution containing lithium bis (trifluoro methyl sulfonyl) amide (Li[TFSA]) were investigated using classical atomistic force fields. G3 is a typical solvent used in non-aqueous Li-air battery. It shows here coordination of Li+ with G3 and [TFSA]- does not significantly change with increasing the concentration of G3 but self-diffusion coefficient of all the ions increases with increasing G3 concentration. The density of [Li(G3)[TFSA] complex decreases with increasing G3 concentration which lead to accelerate diffusivity of ions. Bangladesh Journal of Physics, 27(1), 13-22, June 2020

Sign in / Sign up

Export Citation Format

Share Document