This section lists peer-reviewed publications related to HAL’s MD package. Please send suggestions for papers that should be included to along with a short description and a graphical illustration (if available).

Technical papers

MD simulation algorithms

The paper describes the essential MD simulation algorithms and their implementation for the GPU. Please refer to it in all publications based on or linked to HAL’s MD package.

P. H. Colberg and F. Höfling, Highly accelerated simulations of glassy dynamics using GPUs: Caveats on limited floating-point precision, Comput. Phys. Commun. 182, 1120 (2011) [arXiv:0912.3824].

H5MD format of input and output files

The paper introduces and justifies the H5MD file format and contains its detailed specification as of version 1.0.

P. de Buyl, P. H. Colberg, and F. Höfling, H5MD: a structured, efficient, and portable file format for molecular data, Comput. Phys. Commun. 185, 1546 (2014) [arXiv:1308.6382].

Scientific research

Mesoscopic structure of liquid–vapour interfaces

At the molecular scale, liquid–vapour interfaces are broadened and roughened by thermally excited capillary waves. These fluctuations give rise to a divergence of the interfacial structure factor at small wave-numbers; the latter being accessible to grazing-incidence small-angle X-ray scattering (GISAXS) experiments. The paper discusses deviations from the classical theory and relies on extensive simulations of planar interfaces using up to 445,000 Lennard-Jones particles. GISAXS intensities are computed on the fly of the simulations.

F. Höfling and S. Dietrich, Enhanced wavelength-dependent surface tension of liquid-vapour interfaces, EPL (Europhys. Lett.) 109, 46002 (2015) [arXiv:1412.0568].

Snapshot of a liquid–vapour interface

Critical dynamics of symmetric binary fluids

S. Roy, S. Dietrich, and F. Höfling, Structure and dynamics of binary liquid mixtures near their continuous demixing transitions, J. Chem. Phys. 145, 134505 (2016).

Cavitation in dense glassy liquids

P. Chaudhuri and J. Horbach, Structural inhomogeneities in glasses via cavitation, Phys. Rev. B 94, 094203 (2016).

P. Chaudhuri and J. Horbach, Phase separation in dense glassy liquids: effect of quenching protocols, J. Stat. Mech. 8, 084005 (2016).

Adsorption Kinetics in Metal-Organic Frameworks

N. Höft, PhD thesis, Universität Düsseldorf (2016), supervised by J. Horbach.

Non-equilibrium fluids

J. Bartnick, A. Kaiser, H. Löwen, and A. V. Ivlev, Emerging activity in bilayered dispersions with wake-mediated interactions, J. Chem. Phys. 144, 224901 (2016).

J. Bartnick, M. Heinen, A. V. Ivlev, and H. Löwen, Structural correlations in diffusiophoretic colloidal mixtures with nonreciprocal interactions, J. Phys.: Condens. Matter 28, 025102 (2016).