Design of New Materials Based on Functionalization of Cu-BTC for Adsorption and Separation of CH4 and CO2: GCMC and MD Simulations Study

Understanding the dynamics, self-diffusion, and microscopic structure of hydrogen inside the nanoporous Li-LSX zeolite

(2017) M.H. Kowsari et al.   MICROPOROUS AND MESOPOROUS MATERIALS

DFT and MD study of adsorption sensitivity of aluminium phosphide nanotube towards some air pollutant gas molecules

(2017) Maryam Zaboli et al.   MOLECULAR SIMULATION

Molecular dynamics study of CO2 sorption and transport properties in coal

(2016) Junfang Zhang et al.   FUEL

Enhanced separation performance of a novel composite material GrO@MIL-101 for CO2/CH4 binary mixture

(2015) Xin Zhou et al.   CHEMICAL ENGINEERING JOURNAL

Discovery of novel zeolites for natural gas purification through combined material screening and process optimization

(2014) Eric L. First et al.   AICHE JOURNAL

Molecular simulation study on the adsorption and separation of acidic gases in a model nanoporous carbon

(2014) Fatemeh Gholampour et al.   CHEMICAL ENGINEERING SCIENCE

Review and Analysis of Molecular Simulations of Methane, Hydrogen, and Acetylene Storage in Metal–Organic Frameworks

(2011) Rachel B. Getman et al.   CHEMICAL REVIEWS

Molecular simulation investigation into the performance of Cu–BTC metal–organic frameworks for carbon dioxide–methane separations

(2011) Juan José Gutiérrez-Sevillano et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

An Amine-Functionalized MIL-53 Metal−Organic Framework with Large Separation Power for CO2and CH4

(2009) Sarah Couck et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation