The microscopic molecular characteristic will impact on the mechanical property of hydrate. Thus, dynamics simulation is employed to investigate and methane hydrate/ water/ ice mixture system. brittle fracture occurred during tensile deformation Besides, maximum stress system lower than that intact hydrate strain studied smaller pure order parameters F3 F4 can be used for determining position c...

Aim: SARS-CoV-2, an emerging betacoronavirus, is the causative agent of COVID-19. Currently, there are few specific and selective antiviral drugs for treatment vaccines to prevent contagion. However, their long-term effects can be revealed after several years, new COVID-19 should continue investigated. Materials & methods: In first step our study we identified, through a gene expression ana...

nowadays, compressible flow transmission pipelines are used in many industrial processes. pipelines in chemical processes, gas turbine power plants, natural gas transmission lines, and high pressure steam transmission pipelines are some industrial examples. therefore, learning the manner of treatment of a transient compressible fluid flow in pipelines with junctions and branches is important. i...

Molecular dynamics (MD) simulation and Density functional theory (DFT) methods were applied to the two thiocarbohydrazides derivatives (T1 and T2) as corrosion inhibitors for carbon steel in aqueous phase. Experimental results have shown that the corrosion rate follows the below order: T1>T2. Quantum chemical parameters such as hardness (η), electrophilicity (ω),polarizability (α), dipole momen...

a two-dimensional (2d) single particle model for the copolymerization of propylene-ethylene with heterogeneous ziegler-natta catalyst is developed. the model accounts for the effects of the initial shape of the catalyst and carck/ pore patterns on the copolymer composition, polymerization rate and the average molecular weight properties. the spherical and oblate ellipsoidal shapes of catalyst p...

In this application paper we explore techniques to classify anomalous structures (defects) in data generated from Molecular Dynamics (MD) simulations of Silicon (Si) atom systems. These systems are studied to understand the processes behind the formation of various defects as they have a profound impact on the electrical and mechanical properties of Silicon. In our prior work [12, 13, 14] we pr...