Particle methods in natural science and engineering

This special topics issue offers a broad perspective on the recent developments and reviews of state-of-the-art particle methods in science and engineering applications. This issue grew out of contributions delivered during the closing conference of the Collaborative Research Centre (CRC) 716 that for the last twelve years was contributing important works to the area of “dynamical simulations of systems with large particle numbers”. Since particle methods are present in many fields of science and engineering, the papers collected here span a considerable range of subjects and questions, but they also illustrate numerous connections to both fundamental science and technological/industrial applications. In addition reviews display the current state of three software packages that have been developed in this CRC in the area of simulations and visualization.

[1]  M. Zacharias,et al.  Dynamics of the full-length yeast Hsp90 dimer , 2019, The European Physical Journal Special Topics.

[2]  J. Smiatek,et al.  Unfolding of DNA by co-solutes: insights from Kirkwood–Buff integrals and transfer free energies , 2019, The European Physical Journal Special Topics.

[3]  Ulrich Nieken,et al.  Fully implicit time integration in truly incompressible SPH , 2019, The European Physical Journal Special Topics.

[4]  S. Schmauder,et al.  Precipitation, planar defects and dislocations in alloys: Simulations on Ni3Si and Ni3Al precipitates , 2019, The European Physical Journal Special Topics.

[5]  C. Munz,et al.  High-order Particle-In-Cell simulations of laser-plasma interaction , 2019, The European Physical Journal Special Topics.

[6]  Florian Weik,et al.  Modeling the current modulation of dsDNA in nanopores – from mean-field to atomistic and back , 2019, The European Physical Journal Special Topics.

[7]  M. Mehl,et al.  Adaptive grid implementation for parallel continuum mechanics methods in particle simulations , 2019, The European Physical Journal Special Topics.

[8]  Johannes Roth,et al.  IMD – the ITAP molecular dynamics simulation package , 2019, The European Physical Journal Special Topics.

[9]  D. Weiskopf,et al.  Multivariate visualization of particle data , 2019, The European Physical Journal Special Topics.

[10]  Vacancy defect centers in diamond: influence of surface termination , 2019, The European Physical Journal Special Topics.

[11]  Ganesh Sivaraman,et al.  Diamondoid-functionalized nanogaps: from small molecules to electronic biosensing , 2019, The European Physical Journal Special Topics.

[12]  Developing coarse-grained models for agglomerate growth , 2019, The European Physical Journal Special Topics.

[13]  Martin E. Garcia,et al.  Performance of state-of-the-art force fields for atomistic simulations of silicon at high electronic temperatures , 2019, The European Physical Journal Special Topics.

[14]  J. Roth,et al.  A wide-range modeling approach for the thermal conductivity and dielectric function of solid and liquid aluminum , 2019, The European Physical Journal Special Topics.

[15]  J. Kästner,et al.  Copper coordination in formylglycine generating enzymes , 2019, The European Physical Journal Special Topics.

[16]  H. Hasse,et al.  Studying equilibria of polymers in solution by direct molecular dynamics simulations: poly(N-isopropylacrylamide) in water as a test case , 2019, The European Physical Journal Special Topics.

[17]  J. Gross,et al.  On the use of transport properties to discriminate Mie-type molecular models for 1-propanol optimized against VLE data , 2019, The European Physical Journal Special Topics.

[18]  Thomas Ertl,et al.  A decade of particle-based scientific visualization , 2019, The European Physical Journal Special Topics.

[19]  Karsten Schatz,et al.  MegaMol – a comprehensive prototyping framework for visualizations , 2019, The European Physical Journal Special Topics.

[20]  Karsten Schatz,et al.  Interactive visualization of biomolecules’ dynamic and complex properties , 2019, The European Physical Journal Special Topics.

[21]  Dirk Pflüger,et al.  Enabling unstructured domain decompositions for inhomogeneous short-range molecular dynamics in ESPResSo , 2019, The European Physical Journal Special Topics.

[22]  C. Holm,et al.  ESPResSo 4.0 – an extensible software package for simulating soft matter systems , 2018, The European Physical Journal Special Topics.

[23]  J. Pleiss,et al.  Molecular simulations of enzymes under non-natural conditions , 2019, The European Physical Journal Special Topics.