Related papers: Molecular modelling and simulation of the surface …
Molecular models of real fluids are validated by comparing the vapor-liquid surface tension from molecular dynamics (MD) simulation to correlations of experimental data. The considered molecular models consist of up to 28 interaction sites,…
Monte Carlo simulations are presented for a coarse-grained model of real quadrupolar fluids. Molecules are represented by particles interacting with Lennard-Jones forces plus the thermally averaged quadrupole-quadrupole interaction. The…
Results of a systematic investigation of the vapour-liquid equilibria (VLE) of 30 individual two-centre Lennard-Jones plus pointquadrupole model fluids (2CLJQ) are reported over a range of reduced quadrupolar momentum $0 \le Q^{*2} \le 4$…
New correlations between viscosity and surface tension are proposed and checked for saturated normal fluids. The proposed correlations contain three or four adjustable coefficients for every fluid. They were obtained by fitting 200 data…
At the Institute for Thermodynamics and Thermal Process Engineering (ITT) about 100 molecular models for pure substances have been developed so far. These models reproduce vapor pressure, saturated liquid density, and enthalpy of…
A theory is presented which allows us to accurately calculate the surface tensions and the surface potentials of electrolyte solutions. Both the ionic hydration and the polarizability are taken into account. We find a good correlation…
Several correlations between viscosity and surface tension for saturated normal fluids have been proposed in the literature. Usually, they include three or four adjustable coefficients for every fluid and give generally good results. In…
Employing simplified models in computer simulation is on the one hand often enforced by computer time limitations but on the other hand it offers insights into the molecular properties determining a given physical phenomenon. We employ this…
The nucleation of gas hydrates is of great interest in flow assurance, global energy demand, and carbon capture and storage. A complex molecular understanding is critical to control hydrate nucleation and growth in the context of potential…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
Realistic modeling of ionic systems necessitates taking explicitly account of many-body effects. In molecular dynamics simulations, it is possible to introduce explicitly these effects through the use of additional degrees of freedom. Here…
A systematic investigation on vapor-liquid equilibria (VLE) of dipolar and quadrupolar fluids is carried out by molecular simulation to develop a new Helmholtz energy contribution for equations of state (EOS). Twelve two-center…
A novel mechanical approach is developed to explore by means of atom-scale simulation the concept of line tension at a solid-liquid-vapor contact line as well as its dependence on temperature, confinement, and solid/fluid interactions. More…
The properties of polymer liquids on hard and soft substrates are investigated by molecular dynamics simulation of a coarse-grained bead-spring model and dynamic single-chain-in-mean-field (SCMF) simulations of a soft, coarse-grained…
Most of the existing classical CO$_2$ models fail to reproduce some or many experimental properties such as surface tension, vapor pressure, density and dielectric constant at difference thermodynamic conditions. Therfore, it is proposed a…
Recently Escobedo and Mansoori (AIChE J. 42(5): 1425, 1996) proposed a new expression, originally derived from statistical mechanics, for the surface tension prediction of pure fluids. In this report, the same theory is extended to the case…
Capillary waves occurring at the liquid-vapor interface of water are studied using molecular dynamics simulations. In addition, the surface tension, determined thermodynamically from the difference in the normal and tangential pressure at…
Aqueous lithium chloride solutions up to very high concentrations were investigated in classical molecular dynamics simulations. Various force fields based on the 12-6 Lennard-Jones model, parametrized for non-polarizable water solvent…
The thermodynamics and mechanics of the surface of a deformable body are studied here, following and refining the general approach of Gibbs. It is first shown that the 'local' thermodynamic variables of the state of the surface are only the…
We perform molecular dynamics simulations of a typical nanoporous-carbon based supercapacitors. The organic electrolyte consists in 1-ethyl-3-methyl--imidazolium and hexafluorophosphate ions dissolved in acetonitrile. We simulate systems at…