Force-field parameters from the SAFT-γ equation of state for use in coarse-grained molecular simulations
A description of fluid systems with molecular-based algebraic equations of state (EoSs) and
by direct molecular simulation is common practice in chemical engineering and the physical …
by direct molecular simulation is common practice in chemical engineering and the physical …
[HTML][HTML] On the history of key empirical intermolecular potentials
J Fischer, M Wendland - Fluid Phase Equilibria, 2023 - Elsevier
Intermolecular potentials are considered which were suggested between 1903 and 1971.
These comprise the Mie potentials, the Lennard-Jones potentials, the Kihara potential, the …
These comprise the Mie potentials, the Lennard-Jones potentials, the Kihara potential, the …
[HTML][HTML] Coarse-grained (hybrid) integrative modeling of biomolecular interactions
J Roel-Touris, AMJJ Bonvin - Computational and structural biotechnology …, 2020 - Elsevier
The computational modeling field has vastly evolved over the past decades. The early
developments of simplified protein systems represented a stepping stone towards …
developments of simplified protein systems represented a stepping stone towards …
Solubility of montelukast (as a potential treatment of COVID-19) in supercritical carbon dioxide: Experimental data and modelling
The solubility behavior of the pharmaceutical materials in a supercritical fluid is very
important to produce the micro/nano-sized drug particulates. In the current study, solubility of …
important to produce the micro/nano-sized drug particulates. In the current study, solubility of …
[HTML][HTML] Bulk viscosity of molecular fluids
The bulk viscosity of molecular models of gases and liquids is determined by molecular
simulations as a combination of a dilute gas contribution, arising due to the relaxation of …
simulations as a combination of a dilute gas contribution, arising due to the relaxation of …
[HTML][HTML] Coarse grained force field for the molecular simulation of natural gases and condensates
The atomistically-detailed molecular modelling of petroleum fluids is challenging, amongst
other aspects, due to the very diverse multicomponent and asymmetric nature of the …
other aspects, due to the very diverse multicomponent and asymmetric nature of the …
SGTPy: A Python code for calculating the interfacial properties of fluids based on the square gradient theory using the SAFT-VR Mie equation of state
In this work, we showcase SGTPy, a Python open-source code developed to calculate
interfacial properties (interfacial concentration profiles and interfacial or surface tension) for …
interfacial properties (interfacial concentration profiles and interfacial or surface tension) for …
Use of equations of state and coarse grained simulations to complement experiments: Describing the interfacial properties of carbon dioxide+ decane and carbon …
We report surface tension measurements, coexisting densities, concentration profiles along
the interfacial region, surface activities, and relative Gibbs adsorption isotherms for binary …
the interfacial region, surface activities, and relative Gibbs adsorption isotherms for binary …
SAFT-γ force field for the simulation of molecular fluids: 4. A single-site coarse-grained model of water applicable over a wide temperature range
O Lobanova, C Avendaño, T Lafitte, EA Müller… - Molecular …, 2015 - Taylor & Francis
In this work, we develop coarse-grained (CG) force fields for water, where the effective CG
intermolecular interactions between particles are estimated from an accurate description of …
intermolecular interactions between particles are estimated from an accurate description of …
[HTML][HTML] SAFT-γ force field for the simulation of molecular fluids 6: Binary and ternary mixtures comprising water, carbon dioxide, and n-alkanes
The SAFT-γ coarse graining methodology (Avendaño et al., 2011) is used to develop force
fields for the fluid-phase behaviour of binary and ternary mixtures comprising water, carbon …
fields for the fluid-phase behaviour of binary and ternary mixtures comprising water, carbon …