[HTML][HTML] Classical and reactive molecular dynamics: Principles and applications in combustion and energy systems
Molecular dynamics (MD) has evolved into a ubiquitous, versatile and powerful
computational method for fundamental research in science branches such as biology …
computational method for fundamental research in science branches such as biology …
Interatomic potentials: Achievements and challenges
Interatomic potentials approximate the potential energy of atoms as a function of their
coordinates. Their main application is the effective simulation of many-atom systems. Here …
coordinates. Their main application is the effective simulation of many-atom systems. Here …
Computer modelling of the surface tension of the gas–liquid and liquid–liquid interface
A Ghoufi, P Malfreyt, DJ Tildesley - Chemical Society Reviews, 2016 - pubs.rsc.org
This review presents the state of the art in molecular simulations of interfacial systems and of
the calculation of the surface tension from the underlying intermolecular potential. We …
the calculation of the surface tension from the underlying intermolecular potential. We …
Direct-space corrections enable fast and accurate Lorentz–Berthelot combination rule Lennard-Jones lattice summation
CL Wennberg, T Murtola, S Páll… - Journal of chemical …, 2015 - ACS Publications
Long-range lattice summation techniques such as the particle-mesh Ewald (PME) algorithm
for electrostatics have been revolutionary to the precision and accuracy of molecular …
for electrostatics have been revolutionary to the precision and accuracy of molecular …
Molecular Dynamics Simulation of Pure n-Alkanes and Their Mixtures at Elevated Temperatures Using Atomistic and Coarse-Grained Force Fields
The properties of higher n-alkanes and their mixtures is a topic of significant interest for the
oil and chemical industry. However, the experimental data at high temperatures are scarce …
oil and chemical industry. However, the experimental data at high temperatures are scarce …
Recent advances of molecular dynamics simulation on bubble nucleation and boiling heat transfer: A state-of-the-art review
Boiling heat transfer has become increasingly importance in a variety of industrial fields, but
it involves chaotic nature phenomena that remain experimentally challenging. From the …
it involves chaotic nature phenomena that remain experimentally challenging. From the …
Interfacial properties of hydrophobic deep eutectic solvents with water
Hydrophobic deep eutectic solvents (DESs) have recently gained much attention as water-
immiscible solvents for a wide range of applications. However, very few studies exist in …
immiscible solvents for a wide range of applications. However, very few studies exist in …
Interfacial tension and adsorption in the binary system ethanol and carbon dioxide: Experiments, molecular simulation and density gradient theory
Data on the interfacial tension and adsorption are reported for the binary mixture of ethanol+
carbon dioxide (CO 2) as well as for pure ethanol. The data are obtained from experiments …
carbon dioxide (CO 2) as well as for pure ethanol. The data are obtained from experiments …
Comparison of additive and polarizable models with explicit treatment of long-range Lennard-Jones interactions using alkane simulations
Long-range Lennard-Jones (LJ) interactions have a significant impact on the structural and
thermodynamic properties of nonpolar systems. While several methods have been …
thermodynamic properties of nonpolar systems. While several methods have been …
Long-range dispersion effects on the water/vapor interface simulated using the most common models
The long-range contribution to dispersion forces is known to have a major impact on the
properties of inhomogeneous fluids, and its correct treatment is increasingly recognized as …
properties of inhomogeneous fluids, and its correct treatment is increasingly recognized as …