Applying density functional theory (DFT) calculations, we have designed fullerenes (C20, C24, C26, C28, C30, C36, C60 and C70) intercalated phthalocyanine covalent organic frameworks (Cn-Pc-PBBA COFs). First principles molecular dynamics (MD) simulations showed that the structures of Cn-Pc-PBBA COFs are stable at room temperature and even at higher temperature (500 K). The interlayer distance o...

In this paper, the separation of binary gas mixture carbon monoxide and hydrogen using single-walled carbon nanotubes (SWNTs) is studied by grand canonical Monte Carlo (GCMC) simulation. All of the particle–particle interactions between hydrogen, carbon monoxide and carbon are modeled with Lennard–Jones potential. Widom test particle method in NVT ensemble is used in determining chemical potent...

We have chosen an Ising ASYNNNI (ASYmmetric Next Nearest Neighbor Interaction)   model under a grand canonical regime to investigate structural phase transition from a high symmetric tetragonal (Tet) to a low symmetric orthorhombic in YBa2Cu3O6+x , 0<x<1,  HTc system. Ordering process for absorbed oxygens from an external gas bath into the basal plane of the layered system is studied by Monte C...

Effective thermal conductivity is an important thermophysical property in the design of metal-organic framework-5 (MOF-5)-based hydrogen storage tanks. A modified thermal conductivity model is built by coupling a theoretical model with the grand canonical Monte Carlo simulation (GCMC) to predict the effect of the H2 adsorption process on the effective thermal conductivity of a MOF-5 powder bed ...

Sulfur is a very promising cathode material for rechargeable energy storage devices. However, sulfur cathodes undergo a noticeable volume variation upon cycling, which induces mechanical stress. In spite of intensive investigation of the electrochemical behavior of the lithiated sulfur compounds, their mechanical properties are not very well understood. In order to fill this gap, we developed a...

The absorption of hard spheres into narrow pores is examined in the framework of RosenfeldÏs ““ fundamental measure ÏÏ formulation of density functional theory (DFT) for inhomogeneous Ñuids. The inÑuence of the dimensionality of the conÐning geometry is assessed by considering the cases of a spherical cavity, an inÐnite cylindrical channel and an inÐnite slit. The pores are assumed to be in che...

Adsorption of the rare gases Kr, Ar, and Ne on the complex alloy surface Al13Co4(100) was studied using grand canonical Monte Carlo (GCMC) computer simulations. This surface is an approximant to the ten-fold decagonal Al–Ni–Co quasicrystalline surface, on which rare gas adsorption was studied previously. Comparison of adsorption results on the periodic Al13Co4(100) surface with those of the qua...

Gas adsorption in the porous shale matrix is critical for gas-in-place (GIP) evaluation and exploration. Adsorption investigations benefit significantly from use of molecular simulation. However, modelling a realistic topology remains constraint, there need to study behaviour using models containing both organic inorganic nanopores. Most simulations single component, either kerogen (organic com...

We designed 14 new covalent organic frameworks (COFs), which are expected to adsorb large amounts of methane (CH(4)) at 298 K and up to 300 bar. We have calculated their delivery uptake using grand canonical Monte Carlo (GCMC) simulations. We also report their thermodynamic stability based on 7.5 ns molecular dynamics simulations. Two new frameworks, COF-103-Eth-trans and COF-102-Ant, are found...

Monte Carlo (MC) simulations are commonly used to obtain adsorption properties of gas molecules inside porous materials. In this work, we discuss various optimization strategies that lead to faster MC simulations with CO2 gas molecules inside host zeolite structures used as a test system. The reciprocal space contribution of the gas-gas Ewald summation and both the direct and the reciprocal gas...