Prediction of adsorption isotherms from breakthrough curves

In-situ experimental investigation on the growth of aerosols along the absorption column in post combustion carbon capture

OCTP: A Tool for On-the-Fly Calculation of Transport Properties of Fluids with the Order- n Algorithm in LAMMPS

Solving vapor-liquid flash problems using artificial neural networks

Modeling the electrochemical conversion of carbon dioxide to formic acid or formate at elevated pressures

Characterization and feasibility studies on complete recovery of rare earths from glass polishing waste

Computing solubility parameters of deep eutectic solvents from Molecular Dynamics simulations

Improving the accuracy of computing chemical potentials in CFCMC simulations

Enhancing the Water Capacity in Zr-Based Metal–Organic Framework for Heat Pump and Atmospheric Water Generator Applications

The dynamic behavior of gas hydrate dissociation by heating in tight sandy reservoirs: A molecular dynamics simulation study

Modeling the phase equilibria of asymmetric hydrocarbon mixtures using molecular simulation and equations of state

Kirkwood-Buff integrals from molecular simulation

High pressure electrochemical reduction of CO₂ to formic acid/formate: A comparison between bipolar membranes and cation exchange membranes

Molecular simulation of the vapor-liquid equilibria of xylene mixtures: Force field performance, and Wolf vs. Ewald for electrostatic interactions

Effect of truncating electrostatic interactions on predicting thermodynamic properties of water–methanol systems

Structural, thermodynamic, and transport properties of aqueous reline and ethaline solutions from Molecular Dynamics Simulations

Ammonia/ionic liquid based double-effect vapor absorption refrigeration cycles driven by waste heat for cooling in fishing vessels

Kirkwood–Buff integrals of finite systems: Shape effects

Finite-size effects of binary mutual diffusion coefficients from molecular dynamics

CO₂ stripping from ionic liquid at elevated pressures in gas-liquid membrane contactor