Vapor− liquid phase coexistence, critical properties, and surface tension of confined alkanes
Configurational-bias grand-canonical transition-matrix Monte Carlo simulations are
conducted to investigate various thermophysical properties, such as phase coexistence …
conducted to investigate various thermophysical properties, such as phase coexistence …
Coarse-grained antibody models for “weak” protein–protein interactions from low to high concentrations
C Calero-Rubio, A Saluja… - The Journal of Physical …, 2016 - ACS Publications
So-called “weak” protein–protein interactions are important for the control of solution
properties and stability at elevated protein concentrations (c 2) but are not practical to …
properties and stability at elevated protein concentrations (c 2) but are not practical to …
The surface tension of TIP4P/2005 water model using the Ewald sums for the dispersion interactions
The liquid-vapor phase equilibria and surface tension of the TIP4P/2005 water model is
obtained by using the Ewald summation method to determine the long range Lennard-Jones …
obtained by using the Ewald summation method to determine the long range Lennard-Jones …
Thermodynamic properties for applications in chemical industry via classical force fields
Thermodynamic properties of fluids are of key importance for the chemical industry.
Presently, the fluid property models used in process design and optimization are mostly …
Presently, the fluid property models used in process design and optimization are mostly …
Computation of interfacial properties via grand canonical transition matrix Monte Carlo simulation
EM Grzelak, JR Errington - The Journal of chemical physics, 2008 - pubs.aip.org
We examine two free-energy-based methods for studying the wetting properties of a fluid in
contact with a solid substrate. Application of the first approach involves examination of the …
contact with a solid substrate. Application of the first approach involves examination of the …
Monte Carlo simulation methods for computing liquid–vapor saturation properties of model systems
We discuss molecular simulation methods for computing the phase coexistence properties
of complex molecules. The strategies that we pursue are histogram-based approaches in …
of complex molecules. The strategies that we pursue are histogram-based approaches in …
Calculation of surface tension via area sampling
We examine the performance of several molecular simulation techniques aimed at
evaluation of the surface tension through its thermodynamic definition. For all methods …
evaluation of the surface tension through its thermodynamic definition. For all methods …
Calculation of the surface tension from Monte Carlo simulations: Does the model impact on the finite-size effects?
F Biscay, A Ghoufi, F Goujon, V Lachet… - The Journal of chemical …, 2009 - pubs.aip.org
We report two-phase Monte Carlo simulations of the liquid-vapor interface of the Lennard-
Jones (LJ) fluids in order to study the impact of the methodology used for the energy …
Jones (LJ) fluids in order to study the impact of the methodology used for the energy …
On the use of excess entropy scaling to describe the dynamic properties of water
We use molecular dynamics and transition-matrix Monte Carlo simulation to study the ability
of entropy scaling relationships to describe kinetic properties of the extended simple point …
of entropy scaling relationships to describe kinetic properties of the extended simple point …
Comparative study of the effect of tail corrections on surface tension determined by molecular simulation
VK Shen, RD Mountain… - The Journal of Physical …, 2007 - ACS Publications
We report results from a comparative study of the influence of tail corrections on the surface
tension of the Lennard− Jones fluid. We find that cutoff-independent surface tensions can be …
tension of the Lennard− Jones fluid. We find that cutoff-independent surface tensions can be …