Authored
10 records found
Gibbs Ensemble Monte Carlo Simulation of Fluids in Confinement
Relation between the Differential and Integral Pressures
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 NVT/NPT ensembles, the Gibbs Ensemble, the Grand ...
Self-diffusion coefficient of bulk and confined water
A critical review of classical molecular simulation studies
We present a detailed overview of classical molecular simulation studies examining the self-diffusion coefficient of water. The self-diffusion coefficient is directly associated with the calculations of tracer or mutual diffusion coefficient of mixtures and, therefore, is a fu ...
Diffusivity of α-, β-, γ-cyclodextrin and the inclusion complex of β-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 α-, β- and γ-CDs in aqueous solutions is carried out using Molecular Dynamics simulations. The effect o ...
The adsorption mechanisms of organic micropollutants on high-silica zeolites causing S-shaped adsorption isotherms
An experimental and Monte Carlo simulation study
Molecular simulation of nanoporous materials
Application to metal-organic frameworks, zeolites, and cyclodextrins
According to the ISO 14687-2:2019 standard, the water content of H2 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 screen ...
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 ...
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 polymer ...
Contributed
2 records found
Nitrogen oxides (NOx) are significant sources of air pollution. Nitrogen oxides like Nitric oxide (NO) and Nitrogen dioxide (NO2) are mainly responsible for the acid rain and smog. Nitrous oxide (N2O), also known as the laughing gas, is the major greenhouse g ...