Supplementary Material for Statistical Field Theory for Polar Fluids

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Γερβάσιος Μπουκουβαλαίοι
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1 Supplementary Material for Statistical Field Theory for Polar Fluids Bilin Zhuang 1, 2 and Zhen-Gang Wang 1, 1 Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, USA 2 Department of Materials Science and Engineering, Institute of High Performance Computing, Singapore , Singapore (Dated: September 21, 2018) In this supplementary material, we provide the parameters for the calculation of the dielectric constants, and the results obtained with various theories. PARAMETERS AND RESULTS FOR THE DIELECTRIC CONSTANT CALCULATION TABLE I: Parameters, simulation-observed dielectric constants, and the theoretically-predicted dielectric constants for the GAFF (generalized Amber force field) liquid models. T, ρ, and µ are the simulation temperature, the simulation number concentration, and the permanent dipole moment of the model, respectively. ε sim is the simulation-observed dielectric constant. ε DRGF, ε Onsager, ε SCFT/QOFT, ε DPB-1Loop are the theoretically-predicted dielectric constants using the DRGF, the Onsager equation, the SCFT/QOFT theory, and the DPB-1Loop approach, respectively. The data for the dielectric constants are plotted on Fig. 1(a) of the main text. The simulation data is from Ref ethylbenzene styrene benzonitrile benzyl alcohol benzaldehyde anisole ethyl propanoate diethyl malonate diethyl carbonate methylphenol ,2-dibromoethane bromopropane ,2-dichloroethane chloroethanol propylamine propanenitrile propenenitrile ,2-ethanediamine methyl formate nitropropane vinyl-acetate diisopropylamine diisopropyl ether zgw@cheme.caltech.edu

2 2 TABLE I. (Cont.) 24. acetic anhydride methylphenol ,4,6-trimethylpyridine ,6-dimethyl-4-heptanone toluene methylpyridine cyclohexylamine cyclohexanone benzenethiol methylpyridine methylpyridine bromobutane chlorobutane N-butylamine butanethiol dimethoxymethane diethylamine pyrrole furan tetrahydrothiophene thiophene heptanone ,4-dichlorobutane pentanenitrile ,4-butanediol pyridine morpholine dibutylamine diethylene glycol dimethyl ether dimethylether methyl salicylate isoquinoline cyclopentanone triethylamine N-methylformamide ,4-pentanedione pyrrolidine

3 3 TABLE I. (Cont.) 61. sulfolane N,N-dimethylacetamide aminoethanol ethyl acetate ,3-dichloropropane dibutyl ether pyrimidine diethyl sulfide ,2-difluorobenzene ,3-difluorobenzene fluorobenzene formaldehyde ,2-ethanedithiol ,2,3,4-tetrafluorobenzene ,2,3-propanetriol ,4-dimethyl-3-pentanone pentanol ethylpropylamine dimethyl disulfide ethanol ,3-dioxolane methanol acetone dimethyl sulfoxide N,N-dimethylformamide butanol pentanol bromomethane dibromomethane bromoethane chloroethane acetonitrile dichloromethane formamide dimethyl sulfide isobutane iodopropane isopropylamine

4 4 TABLE I. (Cont.) 99. 1,1-dichloroethane ,1-dichloroethene dichlorofluoromethane nitromethane tert-butylamine methyl-2-butanol pentachloroethane cyclopropyl-methyl-ketone triethyl phosphate ,2-dibromopropane ,1,2-trichloroethane N-methylacetamide methyl acetate nitroethane ,1,2,2-tetrachloroethane nitropropane methyl-methacrylate quinoline methyl-benzoate o-xylene methylphenol chloroaniline ,2,4-trimethylbenzene ethylene carbonate trifluoromethylbenzene acetophenone nitrobenzene

5 TABLE II: Parameters, simulation-observed dielectric constants, and the theoretically-predicted dielectric constants for the OLPS/AA (all-atom optimized potential for liquid simulation) liquid models. T, ρ, and µ are the simulation temperature, the simulation number concentration, and the permanent dipole moment of the model, respectively. ε sim is the simulation-observed dielectric constant. ε DRGF, ε Onsager, ε SCFT/QOFT, ε DPB-1Loop are the theoretically-predicted dielectric constants using the DRGF, the Onsager equation, the SCFT/QOFT theory, and the DPB-1Loop approach, respectively. The data for the dielectric constants are plotted on Fig. 1(b) of the main text. The simulation data is from Ref ethylbenzene benzonitrile benzyl alcohol anisole diphenyl ether ethyl propanoate diethyl malonate methylphenol ,2-dibromoethane bromopropane ,2-dichloroethane chloroethanol propylamine propanenitrile propenenitrile ,2-ethanediamine methyl formate nitropropane vinyl-acetate diisopropylamine diisopropyl ether acetic anhydride methylphenol ,4,6-trimethylpyridine ,6-dimethyl-4-heptanone toluene methylpyridine cyclohexylamine cyclohexanone phenol benzenethiol methylpyridine methylpyridine bromobutane chlorobutane N-butylamine

6 6 TABLE II. (Cont.) butanethiol dimethoxymethane diethylamine ethyl-vinyl-ether pyrrole tetrahydrofuran furan tetrahydrothiophene thiophene heptanone ,4-dichlorobutane pentanenitrile ,4-butanediol pyridine morpholine diethylene glycol octanol dibutylamine diethylene glycol dimethyl ether dimethylether methyl salicylate isoquinoline cyclopentanone triethylamine N-methylformamide ,4-pentanedione pyrrolidine sulfolane N,N-dimethylacetamide aminoethanol ethyl acetate ,3-dichloropropane dibutyl ether methyloxirane pyrimidine diethyl sulfide ,2-difluorobenzene

7 7 TABLE II. (Cont.) 74. 1,3-difluorobenzene fluorobenzene formaldehyde ,2-ethanedithiol ,2,3,4-tetrafluorobenzene ,2,3-propanetriol ,4-dimethyl-3-pentanone pentanol hexanone acetamide ethylpropylamine dimethyl disulfide ethanol formic acid ,3-dioxolane methanol acetone trichloromethane dimethyl sulfoxide N,N-dimethylformamide butanol pentanol bromomethane dibromomethane bromoethane chloroethane acetonitrile dichloromethane dimethyl sulfide iodopropane isopropylamine ,1-dichloroethane ,1-dichloroethene dichlorofluoromethane nitromethane tert-butylamine methyl-2-butanol pentachloroethane cyclopropyl-methyl-ketone

8 8 TABLE II. (Cont.) 113. triethyl phosphate ,2-dibromopropane ,1,2-trichloroethane N-methylacetamide methyl acetate nitroethane ,1,2,2-tetrachloroethane nitropropane methyl-methacrylate chloronaphthalene ,2-dimethoxybenzene quinoline methyl-benzoate o-xylene methylphenol chloroaniline ,2,4-trimethylbenzene gamma-butyrolactone trifluoromethylbenzene acetophenone nitrobenzene

9 [1] C. Caleman, P. J. van Maaren, M. Hong, J. S. Hub, L. T. Costa, and D. van der Spoel, J. Chem. Theory Comput. 8, 61 (2012). 9

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