Reviews in Computational Chemistry, Volume 32
Reviews in Computational Chemistry (Band Nr. 32)
1. Auflage März 2022
256 Seiten, Hardcover
Wiley & Sons Ltd
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REVIEWS IN COMPUTATIONAL CHEMISTRY
THE LATEST VOLUME IN THE REVIEWS IN COMPUTATIONAL CHEMISTRY SERIES, THE INVALUABLE REFERENCE TO METHODS AND TECHNIQUES IN COMPUTATIONAL CHEMISTRY
Reviews in Computational Chemistry reference texts assist researchers in selecting and applying new computational chemistry methods to their own research. Bringing together writings from leading experts in various fields of computational chemistry, Volume 32 covers topics including global structure optimization, time-dependent density functional tight binding calculations, non-equilibrium self-assembly, cluster prediction, and molecular simulations of microphase formers and deep eutectic solvents. In keeping with previous books in the series, Volume 32 uses a non-mathematical style and tutorial-based approach that provides students and researchers with easy access to computational methods outside their area of expertise.
The chapters comprising Volume 32 are connected by two themes: methods that can be broadly applied to a variety of systems, and special considerations required when modeling specific system types. Each in-depth chapter contains background and theory, strategies for using the methods correctly, mini-tutorials and best practices, and critical literature reviews highlighting advanced applications. Essential reading for both newcomers and experts in the area of molecular modeling, this state-of-the-art resource:
* Covers topics such as non-deterministic global optimization (NDGO) approaches and excited-state dynamics calculations
* Contains a detailed overview of deep eutectic solvents (DESs) and simulation methods
* Presents methodologies for investigating chemical systems that form microphases with periodic morphologies such as lamellae and cylinders
* Features step-by-step tutorials on applying techniques to probe and understand the chemical dynamics exhibited in a system
* Includes detailed subject indices on each volume in the series and up-to-date compendiums of molecular modeling software, services, programs, suppliers, and other useful information
Reviews in Computational Chemistry, Volume 32 is a must-have guide for computational chemists, theoretical chemists, pharmaceutical chemists, biological chemists, chemical engineers, researchers in academia and industry, and graduate students involved in molecular modeling.
Preface
Contributors to Previous Volumes
1. Non-deterministic Global Structure Optimization: An Introductory Tutorial
Bernd Hartke
Introduction
The Need for Structural Optimization
Search Space is Vast
Deterministic vs. Non-deterministic Search
Fundamental Take-home Lessons
A Closer Look at Some NDGO Background Details
Too Inspired by Nature
No Free Lunch
NDGO Algorithm Comparisons
Barrier Crossing
Old vs. New Machine Learning
Take-home Lessons for NDGO Background Details
General Guidelines for NDGO Applications
Brief Summary of some Fundamental NDGO Algorithm Ideas
NDGO Method Design Choices
NDGO Tips for Absolute Beginners
Things to Do, and Pitfalls to Avoid
Recent Highlights
References
2. Density Functional Tight Binding Calculations for Probing Electronic-Excited States of Large Systems
Sharma S. R. K. C. Yamijala, M. Belén Oviedo, and Bryan M. Wong
Introduction
Real-time Time-dependent DFTB (RT-TDDFTB)
Theory and Methodology
Tutorial on RT-TDDFTB Electron Dynamics for a Naphthalene Molecule
Absorption Spectrum for Naphthalene
Electron Dynamics of Naphthalene with a Laser-Type Perturbation
RT-TDDFTB Electron Dynamics of a Realistic Large System
DFTB-based Nonadiabatic Electron Dynamics
Adiabatic vs. Nonadiabatic Dynamics
Equations Governing Nonadiabatic Electron Dynamics
The Classical Path Approximation
Surface Hopping and Fewest Switches Criterion
Implementation Details of CPA-FSSH-DFTB
Post-processing Tools
Computational Details
An Example on Charge Transfer Dynamics in Organic Photovoltaics
Conclusion and Outlook
Acknowledgements
References
3. Advances in the Molecular Simulation of Microphase Formers
Patrick Charbonneau and Zhai Khang
Introduction
Block Copolymers
Surfactants and Microemulsions
Lattice Spin Systems
Colloidal Suspensions
Other Examples
Field Theory of Microphase Formation
Molecular Simulations and Challenges
Simulating Periodic Microphases
Expanded Thermodynamics
Thermodynamic Integration for Microphases
Ghost Particle/Cluster Switching Method
Cluster Volume Moves
Determining Phase Transitions
Simulations of Disordered Microphases
Wolff-Like Cluster Algorithms
Virtual Cluster Moves
Aggregation Volume Biased (AVB) Moves
Morphological Crossovers in the Disordered Regime
Microphase Formers Solved by Molecular Simulations
One-Dimensional Models
Lattice Spin Models
Colloidal Models
Conclusion
Appendices
Free Energy of an Ideal Gas in a Field
Constant Pressure Simulations of Particles in a Field
Virial Coefficients of Particles in a Field
Acknowledgments
References
4. Molecular Simulations of Deep Eutectic Solvents: A Perspective on Structure, Dynamics, and Physical Properties
Shalini J. Rukmani, Brian W. Doherty, Orlando Acevedo, Coray M. Colina
Introduction
Deep Eutectic Solvents
Definition of Deep Eutectic Solvents
DES as Ionic Liquid Analogues
Molecular Structure of DESs and Type of Interactions
Types of DES
Molecular Simulation Methods
An Overview of Ab Initio Methods
Classical Molecular Dynamics at the Atomic Level
Non-polarizable Force Fields used for DES Simulations
Physical Properties
Liquid Density
Volume Expansivity
Surface Tension
Thermodynamic Properties
Heat Capacity
Heats of Vaporization
Isothermal Compressibility
Transport Properties
Viscosity
Diffusion Coefficients
Deep Eutectic Solvent Structure
Radial Distribution Functions
Hydrogen Bond Analysis
Spatial Distribution Functions
Application of DES through Simulation
Gas Sorption Studies on DES
DES Interactions at Metal Surfaces
Proteins in DES
Summary
Acknowledgements
References
Index
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.
