Reviews in Computational Chemistry, Volume 32

ISBN-13: 9781119625896 / Angielski / Twarda / 2022 / 256 str.

Kenny B. Lipkowitz; Abby L. Parrill

Spis treści

List of Contributors ixPreface xiContributors to Previous Volumes xv1 Non-Deterministic Global Structure Optimization: An Introductory Tutorial 1Bernd HartkeList of abbreviations 1Introduction 2The Need for Structural Optimization 2Search Space is Vast 3Deterministic vs Non-Deterministic Search 5Fundamental Take-Home Lessons 8A Closer Look at Some NDGO Background Details 8Too Inspired by Nature 8No Free Lunch 11NDGO Algorithm Comparisons 14Barrier Crossing 15Old vs New Machine Learning 19Take-Home Lessons for NDGO Background Details 20General Guidelines for NDGO Applications 21Brief Summary of Some Fundamental NDGO Algorithm Ideas 21NDGO Method Design Choices 22NDGO Tips for Absolute Beginners 28Things to Do, and Pitfalls to Avoid 31Recent Highlights 32References 342 Density Functional Tight Binding Calculations for Probing Electronic-Excited States of Large Systems 45Sharma S.R.K.C. Yamijala, Ma. Belén Oviedo, and Bryan M. WongIntroduction 45Real-Time Time-Dependent DFTB (RT-TDDFTB) 46Theory and Methodology 46Tutorial on RT-TDDFTB Electron Dynamics for a Naphthalene Molecule 49Absorption Spectrum for Naphthalene 49Electron Dynamics of Naphthalene with a Laser-Type Perturbation 51RT-TDDFTB Electron Dynamics of a Realistic Large Systems 51DFTB-Based Nonadiabatic Electron Dynamics 59Adiabatic vs Nonadiabatic Dynamics 59Equations Governing Nonadiabatic Electron Dynamics 61The Classical Path Approximation 62Surface Hopping and Fewest Switches Criterion 63Implementation Details of CPA-FSSH-DFTB 65Post-processing Tools 67Computational Details 67An Example on Charge Transfer Dynamics in Organic Photovoltaics 68Conclusion and Outlook 72Acknowledgments 72References 733 Advances in the Molecular Simulation of Microphase Formers 81Patrick Charbonneau and Kai ZhangIntroduction 81Block Copolymers 83Surfactants and Microemulsions 84Lattice Spin Systems 87Colloidal Suspensions 87Other Examples 90Field Theory of Microphase Formation 90Molecular Simulations and Challenges 91Simulating Periodic Microphases 93Expanded Thermodynamics 94Thermodynamic Integration for Microphases 95Ghost Particle/Cluster Switching Method 100Cluster Volume Moves 103Determining Phase Transitions 105Simulations of Disordered Microphases 106Wolff-Like Cluster Algorithms 106Virtual Cluster Moves 107Aggregation Volume Biased (AVB) Moves 109Morphological Crossovers in the Disordered Regime 110Microphase Formers Solved by Molecular Simulations 112One-Dimensional Models 112Lattice Spin Models 113Colloidal Models 117Conclusion 118Free Energy of an Ideal Gas in a Field 119Constant pressure Simulations of Particles in A Field 120Virial Coefficients of Particles in a Field 120Acknowledgments 122References 1224 Molecular Simulations of Deep Eutectic Solvents: A Perspective on Structure, Dynamics, and Physical Properties 135Shalini J. Rukmani, Brian W. Doherty, Orlando Acevedo, and Coray M. ColinaIntroduction 135Deep Eutectic Solvents 137Definition of Deep Eutectic Solvents 137DES as Ionic Liquid Analogues 137Molecular Structure of DESs and Type of Interactions 140Types of DES 142Molecular Simulation Methods 143An Overview of Ab Initio Methods 145Classical Molecular Dynamics at the Atomic Level 149Nonpolarizable Force Fields used for DES Simulations 153Physical Properties 159Liquid Density 159Volume Expansivity 162Surface Tension 162Thermodynamic Properties 164Heat Capacity 164Heats of Vaporization 168Isothermal Compressibility 169Transport Properties 170Viscosity 170Diffusion Coefficients 178Deep Eutectic Solvent Structure 183Radial Distribution Functions 183Hydrogen Bond Analysis 189Spatial Distribution Functions 196Application of DES Through Simulation 196Gas Sorption Studies on DES 196DES Interactions at Metal Surfaces 198Proteins in DES 199Summary 200Acknowledgments 201References 201Index 217

O autorze

ABBY L. PARRILL, PhD, is Professor of Chemistry in the Department of Chemistry and Dean of the College of Arts and Sciences at the University of Memphis. Her research interests are in bioorganic chemistry, protein modeling, NMR Spectroscopy, and rational ligand design and synthesis. She has given more than 100 presentations and authored numerous papers and books.KENNY B. LIPKOWITZ, PhD, was one of the founding co-editors of Reviews in Computational Chemistry. He spent 28 years as an academician and then moved to the Office of Naval Research, where he is currently a Program Manager in Computer-Aided Materials Design.