178
H. Sun et al.
26. Cao F, Deetz JD, Sun H (2017) Free energy-based coarse-grained force field for binary mixtures
of hydrocarbons, nitrogen, oxygen, and carbon dioxide. J Chem Inf Model 57(1):50–59
27. Huang H, Wu L, Xiong H, Sun H (2019) A transferrable coarse-grained force field for
simulations of polyethers and polyether blends. Macromolecules 52(1):249–261
28. Gong Z, Sun H (2019) Extension of TEAM force-field database to ionic liquids. J Chem Eng
Data 64(9):3718–37130
29. Gong Z, Sun H (2019) Pressure-viscosity relation of 2,2,4-trimethylhexane predicted using
all-atom TEAM force field. Fluid Phase Equilib 497:64–70
30. Gong Z, Wu Y, Wu L, Sun H (2018) Predicting thermodynamic properties of alkanes by highthroughput force field simulation and machine learning. J Chem Inf Model 58(12):2502–2516
31. Gong, Z., Sun, H., Eichinger, B. E., On the Temperature Transferability of Force Field
Parameters for Dispersion Interactions. Journal of Chemical Theory and Computation 2018.
32. Rigby D, Sun H, Eichinger B (1999) Computer simulations of poly (ethylene oxide): force
field, PVT diagram and cyclization behaviour. Polym Int 44(3):311–330
33. Nie Y, Gao H, Yu M, Hu Z, Reiter G, Hu W (2013) Competition of crystal nucleation to
fabricate the oriented semi-crystalline polymers. Polymer 54(13):3402–3407
34. Dunn NJH, Foley TT, Noid WG (2016) Van der waals perspective on coarse-graining: progress
toward solving representability and transferability problems. Acc Chem Res 49(12):2832–2840
35. Cabana A, Bachand J, Giguere J (1974) The ν4 vibration-rotation bands of C6H6 and C6D6: the
analysis of the bands and the determination of the bond lengths. Can J Phys 52(20):1949–1955
36. Tamagawa K, Iijima T, Kimura M (1976) Molecular structure of benzene. J Mol Struct
30(2):243–253
37. Battaglia M, Buckingham A, Williams J (1981) The electric quadrupole moments of benzene
and hexafluorobenzene. Chem Phys Lett 78(3):421–423
38. Jorgensen WL, Severance DL (1990) Aromatic-aromatic interactions: free energy profiles for
the benzene dimer in water, chloroform, and liquid benzene. J Am Chem Soc 112(12):4768–
4774
39. Wick CD, Siepmann JI, Klotz WL, Schure MR (2002) Temperature effects on the retention of nalkanes and arenes in helium–squalane gas–liquid chromatography: experiment and molecular
simulation. J Chromatogr A 954(1):181–190
40. Rowlinson JS, Swinton F (2013) Liquids and liquid mixtures: Butterworths monographs in
chemistry. Butterworth-Heinemann
41. Lafitte T, Apostolakou A, Avendaño C, Galindo A, Adjiman CS, Müller EA, Jackson G (2013)
Accurate statistical associating fluid theory for chain molecules formed from Mie segments. J
Chem Phys 139(15):154504
42. Jin Z, Yang C, Cao F, Li F, Jing Z, Chen L, Shen Z, Xin L, Tong S, Sun H (2015) Hierarchical
atom type definitions and extensible all-atom force fields. J Comput Chem 37:653–664
43. Noid WG, Chu JW, Ayton GS, Krishna V, Izvekov S, Voth GA, Das A, Andersen HC (2008) The
multiscale coarse-graining method. I. A rigorous bridge between atomistic and coarse-grained
models. J Chem Phys 128(24):244114
44. Gong Z, Sun H, Eichinger BE (2018) Temperature transferability of force field parameters for
dispersion interactions. J Chem Theory Comput 14(7):3595–3602
45. Cao F, Sun H (2015) Transferability and nonbond functional form of coarse grained force
field-tested on linear alkanes. J Chem Theory Comput 11:4760
46. Huang H, Cao F, Wu L, Sun H (2017) All-atom and coarse-grained force fields for
polydimethylsiloxane. Mol Simul 43(18):1513–1522
47. Haslam AJ, Galindo A, Jackson G (2008) Prediction of binary intermolecular potential
parameters for use in modelling fluid mixtures. Fluid Phase Equilib 266(1):105–128
48. Badyal YS, Barnes AC, Cuello GJ, Simonson JM (2004) Understanding the effects of concentration on the solvation structure of Ca2+ in aqueous solution. II: insights into longer range
order from neutron diffraction isotope substitution. J Phys Chem A 108(52):11819–11827
49. Callahan KM, Casillas-Ituarte NN, Roeselová M, Allen HC, Tobias DJ (2010) Solvation of
magnesium dication: molecular dynamics simulation and vibrational spectroscopic study of
magnesium chloride in aqueous solutions. J Phys Chem A 114(15):5141–5148
H. Sun et al.
26. Cao F, Deetz JD, Sun H (2017) Free energy-based coarse-grained force field for binary mixtures
of hydrocarbons, nitrogen, oxygen, and carbon dioxide. J Chem Inf Model 57(1):50–59
27. Huang H, Wu L, Xiong H, Sun H (2019) A transferrable coarse-grained force field for
simulations of polyethers and polyether blends. Macromolecules 52(1):249–261
28. Gong Z, Sun H (2019) Extension of TEAM force-field database to ionic liquids. J Chem Eng
Data 64(9):3718–37130
29. Gong Z, Sun H (2019) Pressure-viscosity relation of 2,2,4-trimethylhexane predicted using
all-atom TEAM force field. Fluid Phase Equilib 497:64–70
30. Gong Z, Wu Y, Wu L, Sun H (2018) Predicting thermodynamic properties of alkanes by highthroughput force field simulation and machine learning. J Chem Inf Model 58(12):2502–2516
31. Gong, Z., Sun, H., Eichinger, B. E., On the Temperature Transferability of Force Field
Parameters for Dispersion Interactions. Journal of Chemical Theory and Computation 2018.
32. Rigby D, Sun H, Eichinger B (1999) Computer simulations of poly (ethylene oxide): force
field, PVT diagram and cyclization behaviour. Polym Int 44(3):311–330
33. Nie Y, Gao H, Yu M, Hu Z, Reiter G, Hu W (2013) Competition of crystal nucleation to
fabricate the oriented semi-crystalline polymers. Polymer 54(13):3402–3407
34. Dunn NJH, Foley TT, Noid WG (2016) Van der waals perspective on coarse-graining: progress
toward solving representability and transferability problems. Acc Chem Res 49(12):2832–2840
35. Cabana A, Bachand J, Giguere J (1974) The ν4 vibration-rotation bands of C6H6 and C6D6: the
analysis of the bands and the determination of the bond lengths. Can J Phys 52(20):1949–1955
36. Tamagawa K, Iijima T, Kimura M (1976) Molecular structure of benzene. J Mol Struct
30(2):243–253
37. Battaglia M, Buckingham A, Williams J (1981) The electric quadrupole moments of benzene
and hexafluorobenzene. Chem Phys Lett 78(3):421–423
38. Jorgensen WL, Severance DL (1990) Aromatic-aromatic interactions: free energy profiles for
the benzene dimer in water, chloroform, and liquid benzene. J Am Chem Soc 112(12):4768–
4774
39. Wick CD, Siepmann JI, Klotz WL, Schure MR (2002) Temperature effects on the retention of nalkanes and arenes in helium–squalane gas–liquid chromatography: experiment and molecular
simulation. J Chromatogr A 954(1):181–190
40. Rowlinson JS, Swinton F (2013) Liquids and liquid mixtures: Butterworths monographs in
chemistry. Butterworth-Heinemann
41. Lafitte T, Apostolakou A, Avendaño C, Galindo A, Adjiman CS, Müller EA, Jackson G (2013)
Accurate statistical associating fluid theory for chain molecules formed from Mie segments. J
Chem Phys 139(15):154504
42. Jin Z, Yang C, Cao F, Li F, Jing Z, Chen L, Shen Z, Xin L, Tong S, Sun H (2015) Hierarchical
atom type definitions and extensible all-atom force fields. J Comput Chem 37:653–664
43. Noid WG, Chu JW, Ayton GS, Krishna V, Izvekov S, Voth GA, Das A, Andersen HC (2008) The
multiscale coarse-graining method. I. A rigorous bridge between atomistic and coarse-grained
models. J Chem Phys 128(24):244114
44. Gong Z, Sun H, Eichinger BE (2018) Temperature transferability of force field parameters for
dispersion interactions. J Chem Theory Comput 14(7):3595–3602
45. Cao F, Sun H (2015) Transferability and nonbond functional form of coarse grained force
field-tested on linear alkanes. J Chem Theory Comput 11:4760
46. Huang H, Cao F, Wu L, Sun H (2017) All-atom and coarse-grained force fields for
polydimethylsiloxane. Mol Simul 43(18):1513–1522
47. Haslam AJ, Galindo A, Jackson G (2008) Prediction of binary intermolecular potential
parameters for use in modelling fluid mixtures. Fluid Phase Equilib 266(1):105–128
48. Badyal YS, Barnes AC, Cuello GJ, Simonson JM (2004) Understanding the effects of concentration on the solvation structure of Ca2+ in aqueous solution. II: insights into longer range
order from neutron diffraction isotope substitution. J Phys Chem A 108(52):11819–11827
49. Callahan KM, Casillas-Ituarte NN, Roeselová M, Allen HC, Tobias DJ (2010) Solvation of
magnesium dication: molecular dynamics simulation and vibrational spectroscopic study of
magnesium chloride in aqueous solutions. J Phys Chem A 114(15):5141–5148