This special issue is a selection of 14 papers reflecting the new developments in the field of molecular simulation in the chemistry and chemical engineering community. The topics discussed in this issue can be divided into three main categories: (i) application of molecular simulations to materials science and engineering, from ab initio calculations of systems of nanoscopic dimensions to classical simulations of bulk systems; (ii) molecular simulations of systems of biological interest and (iii) applications of molecular simulations to the study of polymer systems.
The first part of this special issue consists of applications of molecular simulations, aiming at furthering our understanding of a wide range of materials. Christine Aikens discusses her recent density functional theory (DFT) and time-dependent DFT work on small silver and gold nanoparticles (primarily thiolate and phosphine protected) and examines the unique properties of these particles with diameters in the 1–3 nm size range. Hangyao Wang and William Schneider present plane-wave, supercell DFT-based comparisons of CO and NO oxidation chemistry at a RuO2 (110) surface and highlight the very different adsorption and oxidation and chemistries of CO and NO. Francesco Paesani examines the structural and dynamical properties of water confined in the MIL-53(Cr) metal–organic framework using classical and quantum molecular dynamic simulations and shows the effect of nuclear quantum effects on molecular mobility. Sohail Murad and Ishwar Puri use molecular simulations to study heat transfer across solid–liquid interfaces (e.g. water/silicon and silica wafers) as well as across solid–solid interfaces and show that the thermal or Kapitza resistance on the liquid side of the solid–liquid interface decreases significantly as the surface is more hydrophylic. Kenneth Ngale, Caroline Desgranges and Jerome Delhommelle propose a combination of the Wang–Landau sampling scheme with the Configurational Bias Monte Carlo method to determine the thermodynamic properties and the phase equilibria of molecular fluids. Alex Nieves, Yungchi Chuang and Talid Sinno examine the inherent structure landscapes in crystalline silicon and apply this approach to analyse isolated point defect clusters and, more generally, the phenomenon of melting.
The second part of the issue focuses on applications of molecular simulations to the system of biological interest. Kevin Hadley and Clare McCabe discuss the methods used for developing coarse-grained water models, which have proven to be very effective tools in the study of phenomena or systems involving large time- and length-scales, and compare the relative advantages and disadvantages of the resulting models. Gouri Jas and Krzysztof Kuczera present the results of microsecond-length simulations of folding for three-model helix-forming peptides and show that current protein force fields provide a reliable description α-helix folding. Zhao Qin and Markus Buehler focus on functionalised graphene, which is an attractive candidate for novel applications in the fabrication of nanodevices or novel composites, and apply molecular dynamic simulations to investigate the assembly of functionalised graphene ribbons and sheets. Guillaume Lamoureux and Esam Orabi discuss cation–π interactions, which have long been considered a challenge for molecular modeling, and provide an overview of current research on molecular modeling of cation–π interactions, with an emphasis on applications to proteins and on recent polarisable models based on the classical Drude oscillator.
The third part of this special issue examines applications of molecular simulations to the study of polymer systems. Sungho Kim, Angelica Palomino and Coray Colina apply molecular simulations to study polymer-enhanced clay materials, which are often used in material science, geotechnical and geoenvironmental engineering applications, and investigate the conformational behaviour of a pH-responsive polymer and an expandable clay through dissipative particle dynamics and pressurised permeability tests. Ezequiel Soule and Alejandro Rey discuss some of their recent work on the study of the phase behaviour of liquid crystals, nanocomposites and polymers by modeling complex liquid crystal mixtures, from polymer-dispersed mesophases to nematic nanocolloids. Arthi Jayaraman and Nitish Nair review the details of the self-consistent PRISM-Monte Carlo (MC) simulation method, which integrates theory and simulation to study phase behaviour in polymer nanocomposites, and discuss two specific cases of nanocomposites containing polymer-grafted nanoparticles with chemical and physical heterogeneity in grafts where the PRISM-MC approach has been used to study effective inter-filler interactions and phase behaviour. Armand Soldera discusses how atomistic simulation studies of vinyl polymers can capture the effects of any local phenomena on the macroscopic properties of these materials and demonstrate the validity of his approach by establishing correlations with the experimental data and with the theoretical predictions.
I would like to express my appreciation to the reviewers for their invaluable contribution. I would also like to thank Nick Quirke, Editor-in-Chief of Molecular Simulation, and Marina Debattista, Production Editor, for helping us prepare this special issue.