Solvent-derived defects suppress adsorption in MOF-74
Defects in metal-organic frameworks (MOFs) have great impact on their nano-scale structure
and physiochemical properties. However, isolated defects are easily concealed when the …
and physiochemical properties. However, isolated defects are easily concealed when the …
An equation‐of‐state contribution for polar components: Quadrupolar molecules
J Gross - AIChE journal, 2005 - Wiley Online Library
An equation‐of‐state (EOS) contribution for quadrupolar interactions is developed based on
a third‐order perturbation theory. Model constants are adjusted to comprehensive molecular …
a third‐order perturbation theory. Model constants are adjusted to comprehensive molecular …
ls1 mardyn: The Massively Parallel Molecular Dynamics Code for Large Systems
C Niethammer, S Becker, M Bernreuther… - Journal of chemical …, 2014 - ACS Publications
The molecular dynamics simulation code ls1 mardyn is presented. It is a highly scalable
code, optimized for massively parallel execution on supercomputing architectures and …
code, optimized for massively parallel execution on supercomputing architectures and …
Comprehensive review on physical properties of supercritical carbon dioxide calculated by molecular simulation
G Liao, Y Du, F Zhang, JE - Korean Journal of Chemical Engineering, 2023 - Springer
The applications of molecular simulation in supercritical carbon dioxide (S-CO2) and its
mixtures are reviewed. First, an overview of physical properties of S-CO2 and CO2 models is …
mixtures are reviewed. First, an overview of physical properties of S-CO2 and CO2 models is …
PC-SAFT Modeling of CO2 Solubilities in Deep Eutectic Solvents
Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT), a physically based model
that accounts for different molecular interactions explicitly, was applied to describe for the …
that accounts for different molecular interactions explicitly, was applied to describe for the …
A process-level perspective of the impact of molecular force fields on the computational screening of MOFs for carbon capture
The question we pose in this study is to what extent the ranking of metal organic frameworks
(MOFs) for adsorption-based carbon capture, and the selection of top performers identified …
(MOFs) for adsorption-based carbon capture, and the selection of top performers identified …
A molecular simulation study of shear and bulk viscosity and thermal conductivity of simple real fluids
Shear and bulk viscosity and thermal conductivity for argon, krypton, xenon, and methane
and the binary mixtures argon+ krypton and argon+ methane were determined by …
and the binary mixtures argon+ krypton and argon+ methane were determined by …
Fluorinated and nanoporous graphene materials as sorbents for gas separations
J Schrier - ACS Applied Materials & Interfaces, 2011 - ACS Publications
The physisorption of gases on surfaces depends on the electrostatic and dispersion
interactions with adsorbates. The former can be tuned by introducing charge variations in …
interactions with adsorbates. The former can be tuned by introducing charge variations in …
SAFT associating fluids and fluid mixtures
While we could argue that the goals of modelling fluid phase equilibria have not changed
greatly since the time of van der Waals, there is little doubt that the systems of interest have …
greatly since the time of van der Waals, there is little doubt that the systems of interest have …
Geological storage of CO2–N2–O2 mixtures produced by membrane‐based direct air capture (DAC)
T Tsuji, M Sorai, M Shiga, S Fujikawa… - … Gases: Science and …, 2021 - Wiley Online Library
Carbon capture and storage has been considered as a realistic approach to reducing
atmospheric CO2 concentrations. However, the cost of capturing high‐purity CO2 typically …
atmospheric CO2 concentrations. However, the cost of capturing high‐purity CO2 typically …