Tight-Binding Molecular Dynamics of Shock Waves in Methane

Encapsulation of Methane Molecules into C60 Fullerene Nanocage: DFT and DTFB-MD Simulations

Extensive urbanization has greatly raised the demand for cleaner coal- and petroleum-derived fuels. Mainly composed of methane, natural gas represents a promising alternative for this purpose, making its storage a significant topic. In the present research, deposition of methane molecules in C60 fullerene was investigated through a combined approach wherein density functional based tight bindin...

Investigation of isomorph-invariance in liquid methane by molecular dynamics simulation

In this paper, isomorph invariance of liquid methane is investigated by means of constant-NVT molecular dynamics simulations. According to the data extracted from simulations, equilibrium fluctuations show strong correlation between potential energy U and virial W. We also generated isomorph state points and investigated invariance of certain thermodynamic, structural, and dynamical properties....

DFTB-MD Simulation of Shocked Water Cluster

Relatively efficient and precise quantum molecular dynamics simulations were performed to gain fundamental insights into the mechanisms for the primary detonation process of water under shock wave loading using self-consistent charge density-functional tight binding (SCC-DFTB) calculations combined with the multiscale shock technique (MSST) as well as DFTB+ program conjunct with MSST. We observ...

Long Range Corrections to the Vapor-Liquid Equilibrium and Surface Tension of Methane with NVT Molecular Dynamics Simulations

Identification of RNA-binding sites in artemin based on docking energy landscapes and molecular dynamics simulation

There are questions concerning the functions of artemin, an abundant stress protein found in Artemiaduring embryo development. It has been reported that artemin binds RNA at high temperatures in vitro, suggesting an RNA protective role. In this study, we investigated the possibility of the presence of RNA-bindingsites and their structural properties in artemin, using docking energy ...