Читать книгу Reviews in Computational Chemistry, Volume 32 - Группа авторов - Страница 2
ОглавлениеTable of Contents
1 Cover
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
List of Tables
1 Chapter 1TABLE 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 ExpansivityαP × 104 (K−1...TABLE 7 Comparison of Surface Tension (mN/m) for Deep Eutectic Solvents.TABLE 8 Comparison ofCp (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 DHBD at 10−11...TABLE 12 Average Coordination Number (Ncoord) 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.
List of Illustrations
1 Chapter 1FIGURE 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 .117 Shaded areas ...
4 Chapter 4FIGURE 1 Freezing point of choline chloride (ChCl)‐urea DES system as a function...FIGURE 2 Schematic showing choline chloride (ChCl) and urea mixed in the rat...FIGURE 3 Illustration of a possible complex formation in reline DES (ChCl–urea i...FIGURE 4 Molecular structures of commonly used halide salts and hydrogen bond do...FIGURE 5 Optimized structures for selected DES systems: (top left) ChCl‐Urea (1 ...FIGURE 6 Ab initio calculations showing hydrogen bonds formed between glycerol m...FIGURE 7 Comparison of liquid density data obtained from simulations (solid symb...FIGURE 8 (a) Experimental and simulated viscosities from multiple FF combination...FIGURE 9 Average mean squared displacement as a function of time at (a) 298 K an...FIGURE 10 Calculated beta‐parameter as a function of time for CCU at (a) 298 K a...FIGURE 11 Radial distribution functions of selective interactions for (a) urea, ...FIGURE 12 Average fraction of H‐bonds of the type (a) NH–O=C and (b) NH–Cl−. ...FIGURE 13 CDF to examine hydrogen bonding interactions in the aqueous reline sys...FIGURE 14 CDFs for selected interactions in reline. FIGURE 15 Hydrogen bond lifetimes, tres, for selected atoms in CCLev system. ...FIGURE 16 Spatial distribution functions for (a) urea, (b) ethylene glycol, (c) ...
Pages
1 iii
2 iv
3 ix
4 x
5 xi
6 xii
7 xiii
8 xv
9 xvi
10 xvii
11 xviii
12 xix
13 xx
14 xxi
15 xxii
16 xxiii
17 xxiv
18 xxv
19 xxvi
20 xxvii
21 xxviii
22 1
23 2
24 3
25 4
26 5
27 6
28 7
29 8
30 9
31 10
32 11
33 12
34 13
35 14
36 15
37 16
38 17
39 18
40 19
41 20
42 21
43 22
44 23
45 24
46 25
47 26
48 27
49 28
50 29
51 30
52 31
53 32
54 33
55 34
56 35
57 36
58 37
59 38
60 39
61 40
62 41
63 42
64 43
65 45
66 46
67 47
68 48
69 49
70 50
71 51
72 52
73 54
74 55
75 56
76 57
77 58
78 59
79 60
80 61
81 62
82 63
83 64
84 65
85 66
86 67
87 68
88 69
89 70
90 71
91 72
92 73
93 74
94 75
95 76
96 77
97 78
98 79
99 81
100 82
101 83
102 84
103 85
104 86
105 87
106 88
107 90
108 91
109 92
110 93
111 94
112 95
113 96
114 97
115 98
116 99
117 100
118 101
119 102
120 103
121 104
122 105
123 106
124 107
125 108
126 109
127 110
128 111
129 112
130 113
131 114
132 115
133 116
134 117
135 118
136 119
137 120
138 121
139 122
140 123
141 124
142 125
143 126
144 127
145 128
146 129
147 130
148 131
149 132
150 133
151 135
152 136
153 137
154 138
155 139
156 141
157 142
158 143
159 144
160 145
161 146
162 147
163 149
164 150
165 151
166 152
167 153
168 154
169 155
170 156
171 157
172 158
173 159
174 160
175 161
176 162
177 163
178 164
179 165
180 166
181 167
182 168
183 169
184 170
185 171
186 172
187 173
188 174
189 175
190 176
191 177
192 178
193 179
194 180
195 181
196 182
197 183
198 184
199 185
200 186
201 187
202 188
203 189
204 190
205 191
206 192
207 193
208 194
209 195
210 196
211 197
212 198
213 199
214 200
215 201
216 202
217 203
218 204
219 205
220 206
221 207
222 208
223 209
224 210
225 211
226 212
227 213
228 214
229 215
230 216
231 217
232 218
233 219
234 220
235 221
