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Foundations of molecular modeling and simulation
- Date_TXT
- USA : Springer, 2021
- Auteur
- Edward J. Maginn, Jeffrey Errington
- Type de document
- Livre
Description :
The series Molecular Modeling and Simulation—Application and Perspectives publishes research contributions focused on developments in molecular modeling and simulation, particularly as applied to the various fields of engineering. The very first volume in this series featured a collection of papers presented at the 2015 Foun- dations of Molecular Modeling and Simulation (FOMMS) conference. In the current volume, we are pleased to publish eight select papers presented at the 2018 FOMMS conference, which was held July 15–20, 2018, at the Lake Lawn Resort in Delavan, Wisconsin (USA).
FOMMS has been held every three years since 2000. All talks are invited, plus there are poster sessions and hands-on workshops. It attracts a diverse array of partic- ipants from many fields of science and engineering. The theme of the 2018 FOMMS meeting was “Innovations for Complexity,” and all of the papers in this volume arose from invited talks.
The papers in this volume represent the diversity of the field, with contributions that are application focused as well as others that concentrate on new simulation methods and force fields that enable more accurate calculations. In the first chapter, Toroker and her collaborators from the Department of Materials Science and Engi- neering (Technion—Israel Institute of Technology) report the use of density func- tional theory to examine a nickel–iron alloy catalyst used for water splitting reac- tions. They study the effect of strain on catalytic efficiency and determine optimal iron concentrations that lead to the best performance. Following this, Ravikovitch from ExxonMobil explores the role of entropy in the structural transitions in zeolitic imidazolate frameworks (ZIFs). These materials are nanoporous crystalline mate- rials used in a range of applications including catalysis and separations. He uses classical molecular dynamics simulations along with vibrational density of state and the quasi-harmonic approximation calculations to predict the thermodynamics of structural transitions of these materials.
The next two papers in the volume focus on polymeric materials. Jayaraman and co-workers from the University of Delaware use coarse-grained models to simulate synthetic and biological polymers having directional molecular interactions. After providing a thorough summary of previous work, they describe the course-grained model they developed and show results for polymer nanocomposites comprised of polymer grafted nanoparticles placed in a polymer matrix. Yingling and her students from North Carolina State and her co-workers from Rutgers, The University of Chicago, Lawrence Berkeley National Laboratory, and the University of California Davis present results on the use of dissipative particle dynamics (DPD) to study self- assembly and morphology of block copolymers in solution. They examine recent progress in the use of DPD for modeling these systems and discuss advantages and limitations of different approaches.