There has been tremendous interest in recent years in developing and using computational chemistry and materials science methods to shed light on the processes underlying many energy applications. Such computational studies include eg the multiscale modelling of materials for photovoltaic applications, the storage of hydrogen in clathrate hydrate phases, the storage of methane in metal-organic frameworks (MOFs), the capture of carbon dioxide in nanoporous materials and its conversion into fuel through hydrogenation, the development of new computational methods to shed light on the electrode/electrolyte interface and on nanoscale interfaces that are key for fuel production and conversion, light harvesting and catalysis for energy applications. This special issue is a selection of 11 papers covering these new and exciting developments in the field.
Thomas Harrelson, Adam Moulé and Roland Faller discuss how computational materials science methods can bridge over very different time and length scales to relate the molecular electronic structure and the macroscopic device performance, and to assess the ability of organic electronic materials for organic photovoltaic applications. Binit Lukose, Sai Vineeth Bobbili and Paulette Clancy use molecular dynamics simulations to determine the effect of temperature and shear on the tacticity and aggregation of polymers in polymer: fullerene blends for solar cell applications, and to shed light on the molecular-level configuration changes undergone by the polymers during the processing of these materials for solar cell applications. In organic photovoltaic materials, Matthew Jones and Eric Jankowski explain how an accurate calculation of charge-carrier mobilities can be obtained from coarse-grained active layer morphologies using atomistic backmapping, quantum chemical calculations and kinetic Monte Carlo simulations. S. M. Mortuza and Soumik Banerjee review recent results from modelling studies, from first-principles electronic structure calculations to coarse-grained molecular dynamics simulations, to study the dependence of the morphology and electronic properties on the molecular structure for organic photovoltaic solar cells and perovskite solar cells. Emilian Tuca and Irina Paci use a combination of methods, ranging from quantum calculations to mean-field models, to encompass the different length scales involved in the self-assembly processes leading to the formation of functional materials for energy applications. Saman Alavi and John Ripmeester carry out a detailed analysis of the computational studies of hydrogen in clathrate hydrate phases for hydrogen storage applications and discuss the main features of this process using computational methods ranging from ab initio molecular dynamics simulations to classical molecular dynamics and Monte Carlo simulations of the hydrogen clathrate hydrate phases. Jingyun Ye, Benjamin Yeh, Ronald Reynolds and Karl Johnson examine via density functional theory calculations how functional groups can be integrated within nanoporous materials to achieve a selective adsorption of carbon dioxide from flue gas and convert it into a hydrocarbon fuel through hydrogenation. Matthew Lennox, Michelle Bound, Alice Henley and Elena Besley discuss the application of computational chemistry methods to model gas storage in nanoporous materials and assess the performance of generic force fields to predict the adsorption isotherms of methane in MOFs. Jenel Vatamanu, Dmitry Bedrov and Oleg Borodin present the development of a new classical molecular dynamics simulation method at constant electrode potential to simulate electrode/electrolyte interfaces for energy applications. Isaac Tamblyn focuses on shedding light on nanoscale interfaces, which play a major role in a number of energy applications, eg for fuel production and conversion or for light harvesting, and discusses results obtained using many-body perturbation theory within the GW approximation on nanoscale interfaces. Nannan Shan, Mingxia Zhou, Mary Hanchett, Josephine Chen and Bin Liu discuss the fundamentals of density functional theory calculations and its applications to surface science and catalysis for energy production.
I would like to thank 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.
Department of Chemistry, University of North Dakota, Grand Forks, ND, US
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