Preface
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 Foundations 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 participants 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 Engineering (Technion—Israel Institute of Technology) report the use of density functional theory to examine a nickel–iron alloy catalyst used for water splitting reactions. 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 materials 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
v
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 Foundations 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 participants 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 Engineering (Technion—Israel Institute of Technology) report the use of density functional theory to examine a nickel–iron alloy catalyst used for water splitting reactions. 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 materials 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
v