Recent developments in molecular simulation

With the ever-increasing availability of high-performance computing, the tremendous advances in simulation algorithms and the paradigm-shifting combination of machine learning and simulation, molecular simulation continues to undergo remarkable progress. This special issue of Molecular Simulation is a selection of twelve papers discussing cutting-edge advances in the field. The special issue is organised into three parts reflecting areas of emphasis in the recent developments of molecular simulation.

The first part of the special issue focuses on recent algorithmic and technical developments in molecular simulation. Sanket Desmukh and Joshi Soumil review the progress of coarse-grained molecular dynamics simulations. Thijs Vlugt, Amhadreza Rahbari, Remco Hans, Mahinder Ramdin, Othon Moultos and David Dubbeldam discuss recent advances in the continuous fractional component Monte-Carlo methodology. Sudeep Punnathanam, Ravi Reddy and Shivanand Veesam focus on the computation of free energies of crystalline solids and review how the Frenkel-Ladd technique can be used to this end. Othon Moultos, Alper Celebi, Seyed Hossein Jamali, Andre Bardow and Thijs Vlugt analyze finite-size effects on the calculation of diffusion coefficients via molecular dynamics.

The second part of the special issue examines applications of molecular simulations. Ivo Nezbeda and Jiri Skvara discuss industrial applications of molecular simulations. Krishnendu Mukherjee and Yamil Colón focus on machine learning and the selection of descriptors for the computational discovery of metal-organic frameworks. David Keffer, Dayton Kizzire, Alexander Richter and David Harper study Lithium and Sodium ion binding in nanostructured carbon composites. Phillip Choi and Chi Pui Jeremy Wong present a review on the relaxation dynamics analysis of unentangled polymers with different structures. Armand Soldera, Azar Shamloo and Denis Rodrigue examine the melting of alkane nanocrystals, with a focus on polyethylene.

The third part focuses on water, arguably the most important fluid on Earth. Billy Todd, Alan Sam, Remco Hartkamp, Sridhar Kannam Kumar, Sathian Babu, Sarith Jeetu and Peter Daivis discuss current accomplishments and challenges in the understanding of the fast transport of water in carbon nanotubes. Liangliang Huang and Guobing Zhou review recent advances in the computational and experimental analysis of the first adsorbed water layer on solid substrates. Armand Soldera, Clément Wespiser and Patrick Ayotte use molecular dynamics simulations to explore the rotation-translation coupling for water molecules trapped into a rare gas matrix.

Finally, I would like to thank the Editor-In-Chief of Molecular Simulation, Dr. Nick Quirke, the Production Editor, Irene Legaspi, Rechelle Nabas at the Editorial Office and all the staff at Molecular Simulation. We hope you will enjoy this special issue of Molecular Simulation.