Reviews in Computational Chemistry, Volume 32

1 Cover

2 Title Page REVIEWS IN COMPUTATIONAL CHEMISTRY, VOLUME 32 Edited by ABBY L. PARRILL College of Arts and Sciences, The University of Memphis, Memphis, TN, USA KENNY B. LIPKOWITZ Office of Naval Research, Arlington, VA, USA

3 Copyright

4 LIST OF CONTRIBUTORS

5 PREFACE

6 CONTRIBUTORS TO PREVIOUS VOLUMES

7 1 NON‐DETERMINISTIC GLOBAL STRUCTURE OPTIMIZATION: AN INTRODUCTORY TUTORIAL LIST OF ABBREVIATIONS INTRODUCTION A CLOSER LOOK AT SOME NDGO BACKGROUND DETAILS GENERAL GUIDELINES FOR NDGO APPLICATIONS RECENT HIGHLIGHTS REFERENCES Notes

8 2 DENSITY FUNCTIONAL TIGHT BINDING CALCULATIONS FOR PROBING ELECTRONIC‐EXCITED STATES OF LARGE SYSTEMS INTRODUCTION REAL‐TIME TIME‐DEPENDENT DFTB (RT‐TDDFTB) DFTB‐BASED NONADIABATIC ELECTRON DYNAMICS COMPUTATIONAL DETAILS AN EXAMPLE ON CHARGE TRANSFER DYNAMICS IN ORGANIC PHOTOVOLTAICS CONCLUSION AND OUTLOOK ACKNOWLEDGMENTS REFERENCES

9 3 ADVANCES IN THE MOLECULAR SIMULATION OF MICROPHASE FORMERS INTRODUCTION SIMULATING PERIODIC MICROPHASES SIMULATIONS OF DISORDERED MICROPHASES MICROPHASE FORMERS SOLVED BY MOLECULAR SIMULATIONS CONCLUSION 3.A FREE ENERGY OF AN IDEAL GAS IN A FIELD 3.B CONSTANT PRESSURE SIMULATIONS OF PARTICLES IN A FIELD 3.C VIRIAL COEFFICIENTS OF PARTICLES IN A FIELD ACKNOWLEDGMENTS REFERENCES

10 4 MOLECULAR SIMULATIONS OF DEEP EUTECTIC SOLVENTS: A PERSPECTIVE ON STRUCTURE, DYNAMICS, AND PHYSICAL PROPERTIES INTRODUCTION DEEP EUTECTIC SOLVENTS MOLECULAR SIMULATION METHODS PHYSICAL PROPERTIES THERMODYNAMIC PROPERTIES TRANSPORT PROPERTIES DEEP EUTECTIC SOLVENT STRUCTURE APPLICATION OF DES THROUGH SIMULATION SUMMARY ACKNOWLEDGMENTS REFERENCES NOTE

11 INDEX

12 WILEY END USER LICENSE AGREEMENT

1 Chapter 1 TABLE 1 Computation Wallclock Times (Rounded) to be Expected for Calculation...

2 Chapter 3TABLE 1 Measures of Occupancy and Reference Field for Different Micropha...

3 Chapter 4TABLE 1 Estimated Relative Contribution of Hydrogen Bonding Present in CCEtg...TABLE 2 Classification of DES Based on the General Formula Cat +X −TABLE 3 Deep Eutectic Solvents Composed of Choline Chloride (ChCl) and a Hy...TABLE 4 Evaluation of Different Charge Schemes for ChCl–levulinic Acid DES ...TABLE 5 Comparison of DES Bulk Properties from Atomistic MD Simulations usi...TABLE 6 Comparison of Average Volume Expansivity α P × 10 4(K −1...TABLE 7 Comparison of Surface Tension (mN/m) for Deep Eutectic Solvents.TABLE 8 Comparison of C p(J/mol K) for Deep Eutectic Solvents.TABLE 9 Calculated and Experimental Viscosities (cP) at Various Temperature...TABLE 10 Viscosity Calculation Methods Utilized in DES Simulations.TABLE 11 Calculated Self‐Diffusion Coefficients ( D +and D HBDat 10 −11...TABLE 12 Average Coordination Number ( N coord) and Position (Å) of the First...TABLE 13 Position of the First Peak in the COM Radial Distribution Function...TABLE 14 Position of the First Peak in the COM Radial Distribution Function...TABLE 15 List of Hydrogen Bond Criteria for Various DES Systems.

1 Chapter 1 FIGURE 1 If 4 coordinate values per DOF have to be checked, a two‐dimensiona...

2 Chapter 2FIGURE 1 Time‐dependent dipole moment for a naphthalene molecule obtained by...FIGURE 2 (a) Damped time‐dependent dipole moment for a naphthalene molecule,...FIGURE 3 Time‐dependent dipole moment for a naphthalene molecule obtained by...FIGURE 4 Absorption spectrum of a 55 atom icosahedral silver nanoparticle. A...FIGURE 5 Pictorial representation of two finite chains with 8 Ag NPs of radi...FIGURE 6 The field intensity values are taken at identical positions in each...FIGURE 7 Field intensities along silver NP chains with varying interparticle...FIGURE 8 Absorption spectrum for Ag NP dimers with varying interparticle sep...FIGURE 9 Snapshot of charge distributions at one instance in time for a Ag N...FIGURE 10 In an adiabatic processes (a), the wavefunction of the entire syst...FIGURE 11 Number of trajectories in the excited ( ) and ground state ( ) at ...FIGURE 12 Variations in the energies of the LUMO to LUMO+5 orbitals (adiabat...FIGURE 13 Charge density of the active state in Figure 12 at various time st...FIGURE 14 (a) Adiabatic MO and (b) charge population of the PCBM‐PT system f...FIGURE 15 (a) Adiabatic MO and (b) charge population of the PCBM‐PT system, ...

3 Chapter 3FIGURE 1 Schematic temperature , density , frustration phase diagram for model ...FIGURE 2 (a) Stacking of diblock copolymer chains of two immiscible components ...FIGURE 3 Schematic representation of (a) spherical micelles, (b) cylindrical mic...FIGURE 4 (a) A simple cubic lattice model in which a central spin (ebook: red, p...FIGURE 5 (a) Effective Yukawa (dotted), depletion (dashed) and overall competi...FIGURE 6 Schematic representation of the two‐step thermodynamic integration ...FIGURE 7 (a) A two‐dimensional field used for hexagonally packed cylinders...FIGURE 8 Schematic illustration of ghost particle/cluster switching between ...FIGURE 9 Comparison between conventional and cluster volume moves during com...FIGURE 10 A weakly first‐order order‐disorder transition (ODT) is characteri...FIGURE 11 A move of a virtual cluster (shaded) from state to , which breaks th...FIGURE 12 An AVB move of particle from the nonbonded region (of volume FIGURE 13 (a) Evolution of the equation of state given in Eq. [25] with de...FIGURE 14 Simulation phase diagram of the ANNNI model in the ‐ plane. 116,1...FIGURE 15 ‐ phase diagram of the SWL model at , and . 117Shaded areas ...

4 Chapter 4FIGURE 1 Freezing point of choline chloride (ChCl)‐urea DES system as a function.