############################## ## ## ## Force Field Definition ## ## ## ############################## forcefield DANG-POLARIZABLE vdwtype LENNARD-JONES radiusrule ARITHMETIC radiustype SIGMA radiussize DIAMETER epsilonrule GEOMETRIC dielectric 1.0 polarization MUTUAL mutual-11-scale 0.0 ############################# ## ## ## Literature References ## ## ## ############################# L. X. Dang, "Development of Nonadditive Intermolecular Potentials Using Molecular Dynamics: Solvation of Li+ and F- Ions in Polarizable Water", J. Chem. Phys., 96, 6970-6977 (1992) D. E. Smith and L. X. Dang, "Interionic Potentials of Mean Force for SrCl2 in Polarizable Water: A Computer Simulation Study", Chem. Phys. Lett., 230, 209-214 (1994) L. X. Dang and T.-M. Chang, "Molecular Dynamics Study of Water Clusters, Liquid, and Liquid-Vapor Interface of Water with Many-Body Potentials". J. Chem. Phys., 106, 8149-8159 (1997) T.-M. Chang and L. X. Dang, "Ion Solvation in Polarizable Chloroform: A Molecular Dynamics Study", J. Phys. Chem. B, 101, 10518-10526 (1997) T.-M. Chang and L. X. Dang, "Detailed Study of Potassium Solvation Using Molecular Dynamics Techniques, J. Phys. Chem. B, 103, 4714-4720 (1999) L. X. Dang, "Computer Simulation Studies of Ion Transport Across a Liquid/Liquid Interface", J. Phys. Chem. B, 103, 8195-8200 (1999) L. X. Dang, "Intermolecular Interactions of Liquid Dichloromethane and Equilibrium Properties of Liquid-Vapor and Liquid-Liquid Interfaces: A Molecular Dynamics Study", J. Chem. Phys., 110, 10113-10122 (1999) L. X. Dang and D. Feller, "Molecular Dynamics Study of Water-Benzene Interactions at the Liquid/Vapor Interface of Water", J. Phys. Chem. B, 104, 4403-4407 (2000) L. X. Dang, "Molecular Dynamics Study of Benzene-Benzene and Benzene- Potassium Ion Interactions Using Polarizable Potential Models", J. Chem. Phys., 113, 266-273 (2000) L. X. Dang, "Computational Study of Ion Binding to the Liquid Interface of Water", J. Phys. Chem. B, 106, 10388-10394 (2002) T.-M. Chang and L. X. Dang, "On Rotational Dynamics of an NH4+ in Water", J. Chem. Phys., 118, 8813-8820 (2003) L. X. Dang, "Solvation of the Hydronium Ion at the Water Liquid/Vapor Interface", J. Chem. Phys., 119, 6351-6353 (2003) L. X. Dang and T.-M. Chang, "Many-Body Interactions in Liquid Methanol and its Liquid/Vapor Interface: A Molecular Dynamics Study", J. Chem. Phys., 119, 9851-9857 (2003) L. X. Dang and B. C. Garrett, "Molecular Mechanism of Water and Ammonia Uptake by the Liquid/Vapor Interface of Water", Chem. Phys. Lett., 385, 309-313 (2004) L. X. Dang, "Ions at the Liquid/Vapor Interface of Methanol", J. Phys. Chem. A, 108, 9014-9017 (2004) M. Roeselova, J. Vieceli, L. X. Dang, B. C. Garrett and D. J. Tobias, "Hydroxyl Radical at the Air-Water Interface", J. Am. Chem. Soc., 126, 16308-16309 (2004) L. X. Dang, G. K. Schenter, V.-A. Glezakou and J. L. Fulton, "Molecular Simulation Analysis and X-ray Absorption Measurement of Ca2+, K+ and Cl- Ions in Solution", J. Phys. Chem. B, 110, 23644-23654 (2006) J. L. Thomas, M. Roeselova, L. X. Dang and D. J. Tobias, "Molecular Dynamics Simulations of the Solution-Air Interface of Aqueous Sodium Nitrate", J. Phys. Chem. A, 111, 3091-3098 (2007) C. D. Wick and L. X. Dang, "Molecular Dynamics Study of Ion Transfer and Distribution at the Interface of Water and 1,2-Dichloroethane", J. Chem. Phys. C, 112, 647-649 (2008) C. D. Wick and L. X. Dang, "Investigating Hydroxide Anion Interfacial Activity by Classical and Multistate Empirical Valence Bond Molecular Dynamics Simulations", J. Phys. Chem. A, 113, 6356-6364 (2009) X. Sun, T.-M. Chang, Y. Cao, S. Niwayama, W. L. Hase and L. X. Dang, "Solvation of Dimethyl Succinate in a Sodium Hydroxide Aqueous Solution. A Computational Study", J. Phys. Chem. B, 113, 6473-6477 (2009) M. Baer, C. J. Mundy, T.-M. Chang, F.-M. Tao and L. X. Dang, "Interpreting Vibrational Sum-Frequency Spectra of Sulfur Dioxide at the Air/Water Interface: A Comprehensive Molecular Dynamics Study", J. Phys. Chem. B, 114, 7245-7249 (2010) L. X. Dang, T. B. Troung and B. Ginovska-Pangovska, "Interionic Potentials of Mean Force for Ca+2-Cl- in Polarizable Water", J. Chem. Phys., 136, 126101 (2012) Note that benzene and methanol should have rigid bonds, and all other species should be rigid bodies to reproduce the published Dang models ############################# ## ## ## Atom Type Definitions ## ## ## ############################# atom 1 OW "Dang-Chang Water O" 8 15.995 3 atom 2 HW "Dang-Chang Water H" 1 1.008 1 atom 3 M "Dang-Chang Water M" 0 0.001 1 atom 4 O "Dang RPOL Water O" 8 15.995 2 atom 5 H "Dang RPOL Water H" 1 1.008 1 atom 6 O "Hydronium Ion O" 8 15.995 3 atom 7 H "Hydronium Ion H" 1 1.008 1 atom 8 O "Hydroxyl Radical O" 8 15.995 1 atom 9 H "Hydroxyl Radical H" 1 1.008 1 atom 10 O "Hydroxide Ion O" 8 15.995 1 atom 11 H "Hydroxide Ion H" 1 1.008 1 atom 12 O "Methanol O" 8 15.995 2 atom 13 HO "Methanol HO" 1 1.008 1 atom 14 CT "Methanol C" 6 12.000 4 atom 15 HT "Methanol HC" 1 1.008 1 atom 16 CB "Benzene C" 6 12.000 3 atom 17 HB "Benzene H" 1 1.008 1 atom 18 C "Dichloromethane C" 6 12.000 4 atom 19 H "Dichloromethane H" 1 1.008 1 atom 20 Cl "Dichloromethane Cl" 17 35.453 1 atom 21 C "Chloroform C" 6 12.000 4 atom 22 H "Chloroform H" 1 1.008 1 atom 23 Cl "Chloroform Cl" 17 35.453 1 atom 24 C "Carbon Tetrachloride C" 6 12.000 4 atom 25 Cl "Carbon Tetrachloride Cl" 17 35.453 1 atom 26 C "1,2-Dichloroethane C" 6 12.000 4 atom 27 H "1,2-Dichloroethane H" 1 1.008 1 atom 28 Cl "1,2-Dichloroethane Cl" 17 35.453 1 atom 29 N "Ammonia N" 7 14.003 4 atom 30 H "Ammonia H" 1 1.008 1 atom 31 M "Ammonia M" 0 0.001 1 atom 32 N "Ammonium Ion N" 7 14.003 4 atom 33 H "Ammonium Ion H" 1 1.008 1 atom 34 N "Nitrate Ion N" 7 14.003 3 atom 35 O "Nitrate Ion O" 8 15.995 1 atom 36 S "Sulfur Dioxide S" 16 32.066 2 atom 37 O "Sulfur Dioxide O" 8 15.995 1 atom 38 Li+ "Lithium Ion" 3 6.941 0 atom 39 Na+ "Sodium Ion" 11 22.990 0 atom 40 K+ "Potassium Ion" 19 39.098 0 atom 41 Rb+ "Rubidium Ion" 37 85.468 0 atom 42 Cs+ "Cesium Ion" 55 132.905 0 atom 43 Ca+ "Calcium Ion" 20 40.078 0 atom 44 Sr+ "Strontium Ion" 38 87.620 0 atom 45 F- "Fluoride Ion" 9 18.998 0 atom 46 Cl- "Chloride Ion" 17 35.453 0 atom 47 Br- "Bromide Ion" 35 79.904 0 atom 48 I- "Iodide Ion" 53 126.904 0 ################################ ## ## ## Van der Waals Parameters ## ## ## ################################ vdw 1 3.2340 0.1825 #vdw 1 3.2215 0.1825 !! alt value for water-SO2 vdw 2 0.0000 0.0000 vdw 3 0.0000 0.0000 vdw 4 3.1960 0.1600 vdw 5 0.0000 0.0000 vdw 6 3.2340 0.1475 vdw 7 0.0000 0.0000 vdw 8 3.0237 0.1560 vdw 9 0.0000 0.0000 vdw 10 3.5190 0.1825 vdw 11 0.0000 0.0000 vdw 12 3.2340 0.1825 vdw 13 0.0000 0.0000 vdw 14 3.3854 0.1300 vdw 15 2.5034 0.0230 vdw 16 3.5502 0.0635 vdw 17 2.5034 0.0250 vdw 18 3.4100 0.1370 vdw 19 2.4000 0.0400 vdw 20 3.4500 0.2800 vdw 21 3.4100 0.1370 vdw 22 2.8100 0.0200 vdw 23 3.4500 0.2750 vdw 24 3.4100 0.1000 vdw 25 3.4500 0.2600 vdw 26 3.4100 0.1300 vdw 27 2.4000 0.0400 vdw 28 3.4500 0.1300 vdw 29 3.2870 0.3450 vdw 30 0.0000 0.0000 vdw 31 0.0000 0.0000 vdw 32 3.4500 0.1860 vdw 33 0.0000 0.0000 vdw 34 3.3498 0.1700 vdw 35 3.2072 0.1600 vdw 36 2.8510 0.1400 vdw 37 3.4211 0.2500 vdw 38 1.5060 0.1650 vdw 39 2.2718 0.1000 #vdw 39 2.3500 0.1300 !! alt value for water-Na+ #vdw 39 2.3787 0.1000 !! alt value for methanol-Na+ vdw 40 3.1540 0.1000 #vdw 40 3.0470 0.1000 !! alt value for water-K+ #vdw 40 3.7863 0.1000 !! alt value for benzene-K+ vdw 41 3.5280 0.1000 vdw 42 3.8310 0.1000 vdw 43 2.8790 0.1000 !! 2012 value for Ca+2 Cl- #vdw 43 2.9132 0.1000 !! original value vdw 44 3.3410 0.1000 vdw 45 3.3590 0.1000 vdw 46 4.4100 0.1000 !! 2012 value for Ca+2 Cl- #vdw 46 4.3387 0.1000 !! original value vdw 47 4.5436 0.1000 vdw 48 5.1245 0.1000 ##################################### ## ## ## Van der Waals Pair Parameters ## ## ## ##################################### vdwpair 1 16 3.3921 0.1077 vdwpair 1 17 2.8687 0.0675 vdwpair 2 16 2.9377 0.0471 vdwpair 2 17 2.4143 0.0296 ################################## ## ## ## Bond Stretching Parameters ## ## ## ################################## bond 1 2 1000.00 0.9572 bond 1 3 1000.00 0.2150 bond 4 5 1000.00 0.9572 bond 8 9 1000.00 0.9670 bond 10 11 1000.00 0.9690 bond 12 13 553.00 0.9600 bond 12 14 320.00 1.4100 bond 14 15 340.00 1.0900 bond 16 16 469.00 1.4000 bond 16 17 367.00 1.0800 bond 18 19 1000.00 1.0700 bond 18 20 1000.00 1.7720 bond 21 22 1000.00 1.0700 bond 21 23 1000.00 1.7600 bond 24 25 1000.00 1.7700 bond 29 30 1000.00 1.0124 bond 29 31 1000.00 0.1650 bond 32 33 1000.00 1.0100 bond 34 35 1000.00 1.2690 bond 36 37 1000.00 1.4320 !! expt value ################################ ## ## ## Angle Bending Parameters ## ## ## ################################ angle 2 1 2 100.00 104.52 angle 2 1 3 100.00 52.26 angle 5 4 5 100.00 104.52 angle 13 12 14 55.00 108.50 angle 12 14 15 50.00 109.50 angle 15 14 15 35.00 109.50 angle 16 16 16 63.00 120.00 angle 16 16 17 50.00 120.00 angle 19 18 19 100.00 115.28 angle 19 18 20 100.00 107.60 angle 20 18 20 100.00 111.20 angle 22 21 23 100.00 107.64 angle 23 21 23 100.00 111.24 angle 25 24 25 100.00 109.47 angle 30 29 30 100.00 106.70 angle 30 29 31 100.00 67.8822 angle 33 32 33 100.00 109.47 angle 35 34 35 100.00 120.00 angle 37 36 37 100.00 180.00 ############################### ## ## ## Urey-Bradley Parameters ## ## ## ############################### ureybrad 35 34 35 100.00 2.1970 ##################################### ## ## ## Improper Torsional Parameters ## ## ## ##################################### imptors 16 16 16 17 1.100 180.0 2 ############################ ## ## ## Torsional Parameters ## ## ## ############################ torsion 13 12 14 15 0.167 0.0 3 torsion 16 16 16 16 3.625 180.0 2 torsion 16 16 16 17 3.625 180.0 2 torsion 17 16 16 17 3.625 180.0 2 torsion 28 26 26 28 -1.650 0.0 1 1.000 180.0 2 0.800 0.0 3 ################################### ## ## ## Atomic Multipole Parameters ## ## ## ################################### multipole 1 0 0 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 2 0 0 0.51900 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 3 0 0 -1.03800 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 4 0 0 -0.73000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 5 0 0 0.36500 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 8 0 0 -0.40000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 9 0 0 0.40000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 10 0 0 -1.20000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 11 0 0 0.20000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 12 0 0 -0.47700 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 13 0 0 0.33610 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 14 0 0 -0.09540 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 15 0 0 0.07870 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 16 0 0 -0.14300 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 17 0 0 0.14300 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 18 0 0 -0.27200 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 19 0 0 -0.05370 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 20 0 0 0.18970 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 21 0 0 0.56090 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 22 0 0 -0.05510 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 23 0 0 -0.16860 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 24 0 0 -0.16160 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 25 0 0 0.04040 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 26 0 0 0.11500 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 27 0 0 0.05500 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 28 0 0 -0.22500 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 29 0 0 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 30 0 0 0.47160 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 31 0 0 -1.41450 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 32 0 0 -0.81720 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 33 0 0 0.45430 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 34 0 0 0.95000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 35 0 0 -0.65000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 36 0 0 0.47000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 37 0 0 -0.23500 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 38 0 0 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 39 0 0 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 40 0 0 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 41 0 0 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 42 0 0 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 43 0 0 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 44 0 0 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 45 0 0 -1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 46 0 0 -1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 47 0 0 -1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 48 0 0 -1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ######################################## ## ## ## Dipole Polarizability Parameters ## ## ## ######################################## polarize 1 0.0000 0.0000 2 3 polarize 2 0.0000 0.0000 1 polarize 3 1.4440 0.0000 1 polarize 4 0.5280 0.0000 5 polarize 5 0.1700 0.0000 4 polarize 6 0.9800 0.0000 7 polarize 7 0.0000 0.0000 6 polarize 8 1.0700 0.0000 9 polarize 9 0.0000 0.0000 8 polarize 10 2.3000 0.0000 11 polarize 11 0.0000 0.0000 10 polarize 12 2.0200 0.0000 13 14 polarize 13 0.0000 0.0000 12 polarize 14 0.0000 0.0000 12 15 polarize 15 0.0000 0.0000 14 polarize 16 0.7770 0.0000 16 17 polarize 17 0.1720 0.0000 16 polarize 18 0.8780 0.0000 19 20 polarize 19 0.1350 0.0000 18 polarize 20 1.9100 0.0000 18 polarize 21 0.8780 0.0000 22 23 polarize 22 0.1350 0.0000 21 polarize 23 1.9100 0.0000 21 polarize 24 0.8780 0.0000 25 polarize 25 1.9100 0.0000 24 polarize 26 0.8780 0.0000 27 28 polarize 27 0.1350 0.0000 26 polarize 28 1.9100 0.0000 26 polarize 29 0.0000 0.0000 30 31 polarize 30 0.0000 0.0000 29 polarize 31 2.2260 0.0000 29 polarize 32 0.5300 0.0000 33 polarize 33 0.1610 0.0000 32 polarize 34 0.0000 0.0000 35 polarize 35 1.4900 0.0000 34 polarize 36 3.8000 0.0000 37 polarize 37 0.0000 0.0000 36 polarize 38 0.0290 0.0000 polarize 39 0.2400 0.0000 polarize 40 0.8300 0.0000 polarize 41 1.4000 0.0000 polarize 42 2.4400 0.0000 polarize 43 0.4700 0.0000 polarize 44 0.8600 0.0000 polarize 45 1.0500 0.0000 polarize 46 3.6900 0.0000 polarize 47 4.7700 0.0000 polarize 48 6.9200 0.0000