Johann Fischer

Abstract: The adsorption of binary Lennard-Jones mixtures in narrow slit-like pores is studied theoretically and by simulation. The model parameters are chosen to correspond to Ar-Kr mixtures in a carbon pore. The theoretical approach is based upon application of the Meister-Kroll-Groot version of density-functional theory, while simulation studies are carried out by using a constant-temperature molecular-dynamics method. In order to determine the state of the bulk fluid in equilibrium with the simulated system, chemical potentials of both components are determined during simulation runs using the particle-insertion method. The investigations are performed at three reduced temperatures T* = 2, 1·5 and 1·0, taking the argon-argon potential depth as reference. At the lowest temperature we concentrated on the gas-liquid transition in the pore. It is found that the theory considered provides a good description of the fluid structure inside the pore and that it also reproduces the phase behaviour of the system observed ...

TL;DR: In this article, NPT and NVT molecular dynamics simulation results for the fluid methane-ethane mixture are reported for the unlike molecule interaction parameters, which yield good predictions of the pressures and internal energies of the pure substances in the whole fluid region.

TL;DR: In this article, a systematic investigation of the vapour-liquid equilibria of 38 individual two-centre Lennard-Jones plus axial point-dipole model fluids (2CLJD) is reported over a range of reduced dipolar momentum 0≤μ ∗2 ≤20 and of reduced elongation 0 ≥L ∗ ≤ 1.0.

TL;DR: In this paper, the authors performed molecular dynamics simulations to study structure and equilibrium properties of liquid-vapor interfaces of binary mixtures containing argon and methane over the entire range of compositions.

TL;DR: Saager et al. as discussed by the authors derived the contributions of dipolar and quadrupolar interactions to the Helmholtz energy via lambda coupling technique on the basis of extensive molecular dynamics simulations on a Cyber 205.