vi
Preface
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 selfassembly 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.
Mundy (Pacific Northwest National Laboratory and the University of Washington) along with collaborators from the University of Minnesota investigate the
molecular-level mechanisms of amorphous CaCO 3 nucleation in aqueous solutions.
They review both theoretical and computational methods for studying the initial
stages of homogeneous nucleation in solutions.
The next two chapters focus on methods and tools that enable and extend the
reach of molecular simulations. Pfaendtner and co-workers from the University of
Washington provide a mini-review of various types of meta-dynamics simulations
and other enhanced sampling techniques, focusing on a parallel bias meta-dynamics
technique known as PBMetaD. They show how this technique can be applied to six
widely varying systems, including ionic solutions and proteins. Sun and co-workers
from Shanghai Jiao Tong University provide a detailed treatment of the way in which
coarse-grained force fields are developed from more detailed atomistic force fields.
They describe the mapping rules used and then show the performance of their models
on a range of systems.
Finally, Vega and co-workers from UAE, Spain, and Saudi Arabia provide a fascinating survey of the way in which perturbation theories and molecular simulations
are being used to address problems of climate change, with an emphasis on new
“greener” refrigerants and carbon capture solvents.
We thank all the participants in FOMMS 2018, especially the authors and
reviewers of the papers in this volume. Special recognition goes to the Chair of
conference, Prof. Ilja Siepmann of the University of Minnesota, for his efforts at
making the conference such a success. Claire Adjiman (Imperial College London)
served as a co-chair of the conference as did one of us (Jeff Errington, University at
Buffalo).
Notre Dame, USA
Buffalo, USA
Edward J. Maginn
Jeffrey Errington
Preface
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 selfassembly 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.
Mundy (Pacific Northwest National Laboratory and the University of Washington) along with collaborators from the University of Minnesota investigate the
molecular-level mechanisms of amorphous CaCO 3 nucleation in aqueous solutions.
They review both theoretical and computational methods for studying the initial
stages of homogeneous nucleation in solutions.
The next two chapters focus on methods and tools that enable and extend the
reach of molecular simulations. Pfaendtner and co-workers from the University of
Washington provide a mini-review of various types of meta-dynamics simulations
and other enhanced sampling techniques, focusing on a parallel bias meta-dynamics
technique known as PBMetaD. They show how this technique can be applied to six
widely varying systems, including ionic solutions and proteins. Sun and co-workers
from Shanghai Jiao Tong University provide a detailed treatment of the way in which
coarse-grained force fields are developed from more detailed atomistic force fields.
They describe the mapping rules used and then show the performance of their models
on a range of systems.
Finally, Vega and co-workers from UAE, Spain, and Saudi Arabia provide a fascinating survey of the way in which perturbation theories and molecular simulations
are being used to address problems of climate change, with an emphasis on new
“greener” refrigerants and carbon capture solvents.
We thank all the participants in FOMMS 2018, especially the authors and
reviewers of the papers in this volume. Special recognition goes to the Chair of
conference, Prof. Ilja Siepmann of the University of Minnesota, for his efforts at
making the conference such a success. Claire Adjiman (Imperial College London)
served as a co-chair of the conference as did one of us (Jeff Errington, University at
Buffalo).
Notre Dame, USA
Buffalo, USA
Edward J. Maginn
Jeffrey Errington