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RISData for exploring the effect of parameters on decomposition of gas hydrate structure I
This article describes initial and final configurations of methane hydrate structure I as PDB file at various cage occupancies and different temperatures. Cage occupancies from full occupancy to 75% at three temperatures ...
A molecular dynamics study on the role of attractive and
intermolecular energies on
this behavior using a molecular dynamics simulation technique. In the simulation, we choose the Lennard-Jones (LJ) intermolecular
potential energy function. The LJ potential is known to be an effective potential...
Soybean oil-based nanoemulsion systems in absence and presence of curcumin: Molecular dynamics simulation approach
in the pharmaceutical and food industries. Despite the extensive empirical research on nano-curcumin, the behavior and formation of the curcumin nanoemulsion have not been theoretically investigated. Molecular dynamics Simulation of nanoemulsion systems is performed...
Quantum Mechanical and Molecular Dynamics Simulations of Dual-Amino-Acid Ionic Liquids for CO2 Capture
Global warming is occurring because of emission of greenhouse gases due to human activities. Capture of CO2 from fossil-fuel industries and absorption of CO2 for natural gas sweetening are crucial industrial tasks to address ...
Glycerol revisited molecular dynamic simulations of structural, dynamical, and thermodynamic properties
We performed molecular dynamics simulations to investigate the properties of glycerol for a wide range
of temperatures at standard pressure. We calculated structural (radial distribution functions and pair potential of mean force), dynamical...
MOLECULAR DYNAMIC SIMULATION STUDY ON THE SELECTIVE COMPLEXATION OF PORPHYRIN TRIMER WITH FULLERENES
The ability of porphyrin trimer (PT) for selective complex formation with C60 and C70 fullerenes have been investigated by using 20 ns molecular dynamic (MD) simulations. Obtained results indicate that PT is a good candidate ...
Destabilization of glucose oxidase by increasing concentration of ionic liquid: Insight from molecular dynamics simulation
oxidase (GOx) with two different concentration of IL, 1-ethyl-3-methylimidazolium bromide. Molecular dynamics simulations showed that enzyme has an unstable conformation at higher IL concentration. It was found that IL, at higher concentration, reduces...
A Molecular Dynamics Study of SO2 Sorbed in Nonporous Silica Y Zeolite: Temperature and Loading Dependence
The dynamical and structural properties of sulfur dioxide (SO2) guest gas inside nonporous silica Y
zeolite were studied by molecular dynamics (MD) simulation for different loadings (8, 12, 16, 20 and 24) of SO2 per ...
Analysis of ECTFE/diluent miscibility using molecular dynamics simulation
Poly -ethylene-chlorotrifluoroethylene- -ECTFE- offers unique chemical resistance, high temperature resistance, excellent mechanical properties and durability. However, it is not feasible to prepare ECTFE membranes via ...