Reviews in Computational Chemistry, Volume 32. Группа авторов
between ordered and disordered mesoscopic domains. Key challenges identified in the simulation of microphase‐forming systems are largely addressed used very coarse‐grained systems. Such models are capable of describing phase transitions with mesoscale patterns that occur over long time scales, a feat that is currently not computationally tractable using atomic or molecular systems. The theoretical and computational foundations of periodic microphase simulations are presented systematically, culminating in a lesson on determining phase transitions from such simulations. A series of classical Monte Carlo algorithms used to enhance sampling efficiency required to simulate disordered microphases and distinguish morphological regimes are discussed. Applications of free energy‐based methods to obtain equilibrium phase information in a range of systems illustrate the scope of applications currently within reach.
Chapter 4 provides a comprehensive overview of deep eutectic solvents (DESs) and simulation methods to studying such systems. DESs are mixtures with far lower melting points than the individual components comprising the mixture, often formed by mixing a strong hydrogen bond acceptor with a strong hydrogen bond donor. The critical contributions of polarization effects to the behavior of such systems, and the long timescale of simulations needed to investigate many properties of interest, define the key trade‐off: While ab initio methods provide explicit treatment of polarization with limitations on simulation timescales and system size, nonpolarizable force fields can be applied to large systems and long timescales but lack explicit treatment of polarization. Following a comprehensive consideration of obtaining physical, thermodynamic, transport, and structural properties of DESs from simulations, Shalini Rukmani, Brian Doherty, Orlando Acevedo, and Coray Colina summarize non‐polarizable force fields as performing well for bulk properties, but poorly for reproduction of self‐diffusion coefficients. Charge scaling provided significant improvements while raising concerns about treatment of additives that may alter charge transfer magnitudes. Specific charge models from DFT cluster or ab initio MD simulations have also been implemented successfully, yet limit generalizability and transferability of the nonpolarizable force field they are implement into. Methods to study DESs are under ongoing development to address these issues.
The value of Reviews in Computational Chemistry stems from the pedagogically driven reviews that have made this ongoing book series so popular. We are grateful to the authors featured in this volume for continuing the tradition of providing not only comprehensive reviews, but also highlighting best practices and factors to consider in performing similar modeling studies.
Volumes of Reviews in Computational Chemistry are available in an online form through Wiley InterScience. Please consult the Web (http://www.interscience.wiley.com/onlinebooks) or contact [email protected] for the latest information.
We thank the authors of this and previous volumes for their excellent chapters.
Abby L. Parrill
Memphis, TN
Kenny B. Lipkowitz
Washington, DC
October 2020
CONTRIBUTORS TO PREVIOUS VOLUMES
Volume 1 (1990)
David Feller and Ernest R. Davidson, Basis Sets for Ab Initio Molecular Orbital Calculations and Intermolecular Interactions.
James J. P. Stewart, Semiempirical Molecular Orbital Methods.
Clifford E. Dykstra, Joseph D. Augspurger, Bernard Kirtman, and David J. Malik, Properties of Molecules by Direct Calculation.
Ernest L. Plummer, The Application of Quantitative Design Strategies in Pesticide Design.
Peter C. Jurs, Chemometrics and Multivariate Analysis in Analytical Chemistry.
Yvonne C. Martin, Mark G. Bures, and Peter Willett, Searching Databases of Three‐Dimensional Structures.
Paul G. Mezey, Molecular Surfaces.
Terry P. Lybrand, Computer Simulation of Biomolecular Systems Using Molecular Dynamics and Free Energy Perturbation Methods.
Donald B. Boyd, Aspects of Molecular Modeling.
Donald B. Boyd, Successes of Computer‐Assisted Molecular Design.
Ernest R. Davidson, Perspectives on Ab Initio Calculations.
Volume 2 (1991)
Andrew R. Leach, A Survey of Methods for Searching the Conformational Space of Small and Medium‐Sized Molecules.
John M. Troyer and Fred E. Cohen, Simplified Models for Understanding and Predicting Protein Structure.
J. Phillip Bowen and Norman L. Allinger, Molecular Mechanics: The Art and Science of Parameterization.
Uri Dinur and Arnold T. Hagler, New Approaches to Empirical Force Fields.
Steve Scheiner, Calculating the Properties of Hydrogen Bonds by Ab Initio Methods.
Donald E. Williams, Net Atomic Charge and Multipole Models for the Ab Initio Molecular Electric Potential.
Peter Politzer and Jane S. Murray, Molecular Electrostatic Potentials and Chemical Reactivity.
Michael C. Zerner, Semiempirical Molecular Orbital Methods.
Lowell H. Hall and Lemont B. Kier, The Molecular Connectivity Chi Indexes and Kappa Shape Indexes in Structure‐Property Modeling.
I. B. Bersuker and A. S. Dimoglo, The Electron‐Topological Approach to the QSAR Problem.
Donald B. Boyd, The Computational Chemistry Literature.
Volume 3 (1992)
Tamar Schlick, Optimization Methods in Computational Chemistry.
Harold A. Scheraga, Predicting Three‐Dimensional Structures of Oligopeptides.
Andrew E. Torda and Wilfred F. van Gunsteren, Molecular Modeling Using NMR Data.
David F. V. Lewis, Computer‐Assisted Methods in the Evaluation of Chemical Toxicity.
Volume 4 (1993)
Jerzy Cioslowski, Ab Initio Calculations on Large Molecules: Methodology and Applications.
Michael L. McKee and Michael Page, Computing Reaction Pathways on Molecular Potential Energy Surfaces.
Robert M. Whitnell and Kent R. Wilson, Computational Molecular Dynamics of Chemical Reactions in Solution.
Roger L. DeKock, Jeffry D. Madura, Frank Rioux, and Joseph Casanova, Computational Chemistry in the Undergraduate Curriculum.
Volume 5 (1994)
John D. Bolcer and Robert B. Hermann, The Development of Computational Chemistry in the United States.
Rodney J. Bartlett and John F. Stanton, Applications of Post‐Hartree–Fock Methods: A Tutorial.
Steven M. Bachrach, Population Analysis and Electron Densities from Quantum Mechanics.
Jeffry