In Silico Screening of Zeolites for High-Pressure Hydrogen Drying.

According to the ISO 14687-2:2019 standard, the water content of H fuel for transportation and stationary applications should not exceed 5 ppm (molar). To achieve this water content, zeolites can be used as a selective adsorbent for water. In this work, a computational screening study is carried out for the first time to identify potential zeolite frameworks for the drying of high-pressure H gas using Monte Carlo (MC) simulations.

Diffusivity of -, -, -cyclodextrin and the inclusion complex of -cyclodextrin: Ibuprofen in aqueous solutions; A molecular dynamics simulation study.

Cyclodextrins (CDs) are widely used in drug delivery, catalysis, food and separation processes. In this work, a comprehensive simulation study on the diffusion of the native -, - and -CDs in aqueous solutions is carried out using Molecular Dynamics simulations. The effect of the system size on the computed self-diffusivity is investigated and it is found that the required correction can be as much as 75% of the final value.

Brick-CFCMC: Open Source Software for Monte Carlo Simulations of Phase and Reaction Equilibria Using the Continuous Fractional Component Method.

We present a new molecular simulation code, Brick-CFCMC, for performing Monte Carlo simulations using state-of-the-art simulation techniques. The Continuous Fractional Component (CFC) method is implemented for simulations in the / ensembles, the Gibbs Ensemble, the Grand-Canonical Ensemble, and the Reaction Ensemble. Molecule transfers are facilitated by the use of fractional molecules which significantly improve the efficiency of the simulations.

Two-Phase Equilibrium Conditions in Nanopores.

It is known that thermodynamic properties of a system change upon confinement. To know how, is important for modelling of porous media. We propose to use Hill's systematic thermodynamic analysis of confined systems to describe two-phase equilibrium in a nanopore.

Gibbs Ensemble Monte Carlo Simulation of Fluids in Confinement: Relation between the Differential and Integral Pressures.

The accurate description of the behavior of fluids in nanoporous materials is of great importance for numerous industrial applications. Recently, a new approach was reported to calculate the pressure of nanoconfined fluids. In this approach, two different pressures are defined to take into account the smallness of the system: the so-called differential and the integral pressures.

Inclusion Complexation of Organic Micropollutants with β-Cyclodextrin.

Recently, β-cyclodextrin (βCD)-based polymers with enhanced adsorption kinetics and high removal capacity of organic micropollutants (OMPs) and uptake rates have been synthesized and tested experimentally. Although the exact physical-chemical mechanisms via which these polymers capture the various types of OMPs are not yet fully understood, it is suggested that the inclusion complex formation of OMPs with βCD is very important. In this study, the inclusion complex formation of OMPs with βCD in an aqueous solution is investigated by using the well-established attach-pull-release method in force field-based molecular dynamics simulations.

In Silico Screening of Metal-Organic Frameworks for Adsorption-Driven Heat Pumps and Chillers.

A computational screening of 2930 experimentally synthesized metal-organic frameworks (MOFs) is carried out to find the best-performing structures for adsorption-driven cooling (AC) applications with methanol and ethanol as working fluids. The screening methodology consists of four subsequent screening steps for each adsorbate. At the end of each step, the most promising MOFs for AC application are selected for further investigation.