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Volumn 11, Issue 4, 2015, Pages 1756-1764

Chemical potentials, activity coefficients, and solubility in aqueous NaCl solutions: Prediction by polarizable force fields

Author keywords

[No Author keywords available]

Indexed keywords

ELECTROLYTE; SODIUM CHLORIDE; WATER;

EID: 84927916969     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/acs.jctc.5b00018     Document Type: Article
Times cited : (65)

References (55)
  • 1
    • 84879381008 scopus 로고    scopus 로고
    • J. Chem. Phys. 2013, 138, 204507
    • (2013) J. Chem. Phys. , vol.138 , pp. 204507
  • 2
    • 33644879448 scopus 로고    scopus 로고
    • J. Phys. Chem. B 2006, 110, 3308 - 3322
    • (2006) J. Phys. Chem. B , vol.110 , pp. 3308-3322
  • 3
    • 49449085241 scopus 로고    scopus 로고
    • J. Phys. Chem. B 2008, 112, 9020 - 9041
    • (2008) J. Phys. Chem. B , vol.112 , pp. 9020-9041
  • 4
    • 77950448055 scopus 로고    scopus 로고
    • Progress and outlook in Monte Carlo simulations
    • Theodoru, D. N. Progress and outlook in Monte Carlo simulations Ind. Eng. Chem. Res. 2010, 49, 3047-3058
    • (2010) Ind. Eng. Chem. Res. , vol.49 , pp. 3047-3058
    • Theodoru, D.N.1
  • 5
    • 35948966376 scopus 로고    scopus 로고
    • Spontaneous formation of KCl aggregates in biomolecular simulations: A force field issue?
    • Auffinger, P.; Cheatham, T. E., III; Vaiana, A. C. Spontaneous formation of KCl aggregates in biomolecular simulations: A force field issue? J. Chem. Theory Comput. 2007, 1851-1858
    • (2007) J. Chem. Theory Comput. , pp. 1851-1858
    • Auffinger, P.1    Cheatham, T.E.2    Vaiana, A.C.3
  • 6
    • 33947608997 scopus 로고    scopus 로고
    • Molecular simulation of the thermophysical properties of fluids: From understanding toward quantitative predictions
    • Ungerer, P.; Nieto-Draghi, C.; Rousseau, B.; Ahunbay, G.; Lachet, V. Molecular simulation of the thermophysical properties of fluids: From understanding toward quantitative predictions Mol. Simul. 2010, 134, 71-89
    • (2010) Mol. Simul. , vol.134 , pp. 71-89
    • Ungerer, P.1    Nieto-Draghi, C.2    Rousseau, B.3    Ahunbay, G.4    Lachet, V.5
  • 7
    • 35948987540 scopus 로고    scopus 로고
    • Parameters of monovalent ions in the AMBER-99 forcefield: Assessment of inaccuracties and proposed improvements
    • Chen, A. A.; Pappu, R. V. Parameters of monovalent ions in the AMBER-99 forcefield: Assessment of inaccuracties and proposed improvements J. Phys. Chem. B 2007, 111, 11884-11887
    • (2007) J. Phys. Chem. B , vol.111 , pp. 11884-11887
    • Chen, A.A.1    Pappu, R.V.2
  • 8
    • 77950387718 scopus 로고    scopus 로고
    • Historical perspective and current outlook for Molecular Dynamics as a chemical engineering tool
    • Maginn, E. J.; Elliott, J. R. Historical perspective and current outlook for Molecular Dynamics as a chemical engineering tool Ind. Eng. Chem. Res. 2010, 49, 3059-3078
    • (2010) Ind. Eng. Chem. Res. , vol.49 , pp. 3059-3078
    • Maginn, E.J.1    Elliott, J.R.2
  • 10
    • 84861367246 scopus 로고    scopus 로고
    • Biomolecular simulation: A computational microscope for molecular biology
    • Dror, R. O.; Dirks, R. M.; Grossman, J. P.; Xu, H.; Shaw, D. E. Biomolecular simulation: A computational microscope for molecular biology Annu. Rev. Biophys. 2012, 41, 429-452
    • (2012) Annu. Rev. Biophys. , vol.41 , pp. 429-452
    • Dror, R.O.1    Dirks, R.M.2    Grossman, J.P.3    Xu, H.4    Shaw, D.E.5
  • 11
    • 0344796204 scopus 로고
    • Ion-water interaction potentials derived from free energy perturbation simulations
    • Aqvist, J. Ion-water interaction potentials derived from free energy perturbation simulations J. Phys. Chem. 1990, 94, 8021-8024
    • (1990) J. Phys. Chem. , vol.94 , pp. 8021-8024
    • Aqvist, J.1
  • 12
    • 49449085241 scopus 로고    scopus 로고
    • Determination of alkali and halide monovalent ion parameters for use in explicity solvated biomolecular simulations
    • Joung, I. S.; Cheatham, T. E., III Determination of alkali and halide monovalent ion parameters for use in explicity solvated biomolecular simulations J. Phys. Chem. B 2008, 112, 9020-9041
    • (2008) J. Phys. Chem. B , vol.112 , pp. 9020-9041
    • Joung, I.S.1    Cheatham, T.E.2
  • 13
    • 77149136136 scopus 로고    scopus 로고
    • Simulation of osmotic pressure in concentrated aqueous salt solutions
    • Luo, Y.; Roux, B. Simulation of osmotic pressure in concentrated aqueous salt solutions J. Phys. Chem. Lett. 2010, 1, 183-189
    • (2010) J. Phys. Chem. Lett. , vol.1 , pp. 183-189
    • Luo, Y.1    Roux, B.2
  • 14
    • 0038540969 scopus 로고    scopus 로고
    • Titration in silico of reversible B∗∗A transitions in DNA
    • Mazur, A. K. Titration in silico of reversible B∗∗ A transitions in DNA J. Am. Chem. Soc. 2003, 125, 7849-7859
    • (2003) J. Am. Chem. Soc. , vol.125 , pp. 7849-7859
    • Mazur, A.K.1
  • 15
    • 2942547665 scopus 로고    scopus 로고
    • Simulations and modeling of nucleic acid structure, dynamics and interactions
    • Cheatham, T. E., III Simulations and modeling of nucleic acid structure, dynamics and interactions Curr. Opin. Struct. Biol. 2004, 14, 360-367
    • (2004) Curr. Opin. Struct. Biol. , vol.14 , pp. 360-367
    • Cheatham, T.E.1
  • 16
    • 33751005022 scopus 로고    scopus 로고
    • Electrostatic, steric, and hydration interactions favor Na(+) condensation around DNA compared with K(+)
    • Savelyev, A.; Papoian, G. A. Electrostatic, steric, and hydration interactions favor Na(+) condensation around DNA compared with K(+) J. Am. Chem. Soc. 2006, 128, 14506-14518
    • (2006) J. Am. Chem. Soc. , vol.128 , pp. 14506-14518
    • Savelyev, A.1    Papoian, G.A.2
  • 17
    • 34249041190 scopus 로고    scopus 로고
    • Inter-DNA electrostatics from explicit solvent molecular dynamics simulations
    • Savelyev, A.; Papoian, G. A. Inter-DNA electrostatics from explicit solvent molecular dynamics simulations J. Am. Chem. Soc. 2006, 129, 6060-6061
    • (2006) J. Am. Chem. Soc. , vol.129 , pp. 6060-6061
    • Savelyev, A.1    Papoian, G.A.2
  • 18
    • 33847742169 scopus 로고    scopus 로고
    • Atomistic nature of NaCl nucleation at the solid-liquid interface
    • Yang, Y.; Meng, S. Atomistic nature of NaCl nucleation at the solid-liquid interface J. Chem. Phys. 2007, 126, 044708
    • (2007) J. Chem. Phys. , vol.126 , pp. 044708
    • Yang, Y.1    Meng, S.2
  • 19
    • 84865511740 scopus 로고    scopus 로고
    • Insight into nucleic acid counterion interactions from inside molecular dynamics simulations is "worth its salt"
    • Mocci, F.; Laaksonen, A. Insight into nucleic acid counterion interactions from inside molecular dynamics simulations is "worth its salt" Soft Matter 2012, 8, 9268-9284
    • (2012) Soft Matter , vol.8 , pp. 9268-9284
    • Mocci, F.1    Laaksonen, A.2
  • 20
    • 22344446443 scopus 로고    scopus 로고
    • Molecular simulations of aqueous electrolyte solubility: 1. The expanded-ensemble osmotic molecular dynamics method for the solution phase
    • Lísal, M.; Smith, W. R.; Kolafa, J. Molecular simulations of aqueous electrolyte solubility: 1. The expanded-ensemble osmotic molecular dynamics method for the solution phase J. Phys. Chem. B 2005, 109, 12956-12965
    • (2005) J. Phys. Chem. B , vol.109 , pp. 12956-12965
    • Lísal, M.1    Smith, W.R.2    Kolafa, J.3
  • 21
    • 33846098276 scopus 로고    scopus 로고
    • Solubility of KF and NaCl in water by molecular simulation
    • Sanz, E.; Vega, C. Solubility of KF and NaCl in water by molecular simulation J. Chem. Phys. 2007, 126, 014507
    • (2007) J. Chem. Phys. , vol.126 , pp. 014507
    • Sanz, E.1    Vega, C.2
  • 22
    • 70349956450 scopus 로고    scopus 로고
    • Molecular dynamics simulations of the dynamic and energetic properties of alkali and halide ions using water-model-specific ion parameters
    • Joung, I. S.; Cheatham, T. E., III Molecular dynamics simulations of the dynamic and energetic properties of alkali and halide ions using water-model-specific ion parameters J. Phys. Chem. B 2009, 113, 13279-13290
    • (2009) J. Phys. Chem. B , vol.113 , pp. 13279-13290
    • Joung, I.S.1    Cheatham, T.E.2
  • 23
    • 77957746230 scopus 로고    scopus 로고
    • A method for computing the solubility limit of solids: Application to sodium chloride in water and alcohols
    • Paluch, A. S.; Jayaraman, S.; Shah, J. K.; Maginn, E. J. A method for computing the solubility limit of solids: Application to sodium chloride in water and alcohols J. Chem. Phys. 2010, 133, 124504
    • (2010) J. Chem. Phys. , vol.133 , pp. 124504
    • Paluch, A.S.1    Jayaraman, S.2    Shah, J.K.3    Maginn, E.J.4
  • 24
    • 77957746230 scopus 로고    scopus 로고
    • Erratum: "a method for computing the solubility limit of solids: Application to sodium chloride in water and alcohols"
    • Paluch, A. S.; Jayaraman, S.; Shah, J. K.; Maginn, E. J. Erratum: "A method for computing the solubility limit of solids: Application to sodium chloride in water and alcohols" J. Chem. Phys. 2010, 133, 124504
    • (2010) J. Chem. Phys. , vol.133 , pp. 124504
    • Paluch, A.S.1    Jayaraman, S.2    Shah, J.K.3    Maginn, E.J.4
  • 25
    • 84927920880 scopus 로고    scopus 로고
    • J. Chem. Phys. 2012, 137, 039901.
    • (2012) J. Chem. Phys. , vol.137 , pp. 039901
  • 26
    • 77956931884 scopus 로고    scopus 로고
    • Molecular dynamics in physiological solutions: Force fields, alkali metal ions and ionic strength
    • Zhang, C.; Raugei, S.; Eisenberg, R.; Carloni, O. Molecular dynamics in physiological solutions: Force fields, alkali metal ions and ionic strength J. Chem. Theory Comput. 2010, 6, 2167-2175
    • (2010) J. Chem. Theory Comput. , vol.6 , pp. 2167-2175
    • Zhang, C.1    Raugei, S.2    Eisenberg, R.3    Carloni, O.4
  • 27
    • 79959328604 scopus 로고    scopus 로고
    • Molecular simulation of aqueous electrolyte solubility. 2. Osmotic ensemble Monte Carlo methodology for free energy and solubility calculations and application to NaCl
    • Moučka, F.; Lísal, M.; Škvor, J.; Jirsák, J.; Nezbeda, I.; Smith, W. R. Molecular simulation of aqueous electrolyte solubility. 2. Osmotic ensemble Monte Carlo methodology for free energy and solubility calculations and application to NaCl J. Phys. Chem. B 2011, 115, 7849-7861
    • (2011) J. Phys. Chem. B , vol.115 , pp. 7849-7861
    • Moučka, F.1    Lísal, M.2    Škvor, J.3    Jirsák, J.4    Nezbeda, I.5    Smith, W.R.6
  • 28
    • 84863524913 scopus 로고    scopus 로고
    • Solubility of NaCl in water by molecular simulation revisited
    • Aragones, J. L.; Sanz, E.; Vega, C. Solubility of NaCl in water by molecular simulation revisited J. Chem. Phys. 2012, 136, 244508
    • (2012) J. Chem. Phys. , vol.136 , pp. 244508
    • Aragones, J.L.1    Sanz, E.2    Vega, C.3
  • 29
    • 84861029012 scopus 로고    scopus 로고
    • Molecular simulation of aqueous electrolyte solubility. 3. Alkali-halide salts and their mixtures in water and in hydrochloric acid
    • Moučka, F.; Lísal, M.; Smith, W. R. Molecular simulation of aqueous electrolyte solubility. 3. Alkali-halide salts and their mixtures in water and in hydrochloric acid J. Phys. Chem. B 2012, 116, 5468-5478
    • (2012) J. Phys. Chem. B , vol.116 , pp. 5468-5478
    • Moučka, F.1    Lísal, M.2    Smith, W.R.3
  • 30
    • 84903362354 scopus 로고    scopus 로고
    • Molecular simulation of aqueous electrolytes: Water chemical potential results and Gibbs-Duhem equation consistency tests
    • Moučka, F.; Nezbeda, I.; Smith, W. R. Molecular simulation of aqueous electrolytes: Water chemical potential results and Gibbs-Duhem equation consistency tests J. Chem. Phys. 2013, 139, 124505
    • (2013) J. Chem. Phys. , vol.139 , pp. 124505
    • Moučka, F.1    Nezbeda, I.2    Smith, W.R.3
  • 31
    • 84885450427 scopus 로고    scopus 로고
    • Molecular force fields for aqueous electrolytes: SPC/E-compatible charged LJ sphere models and their limitations
    • Moučka, F.; Nezbeda, I.; Smith, W. R. Molecular force fields for aqueous electrolytes: SPC/E-compatible charged LJ sphere models and their limitations J. Chem. Phys. 2013, 138, 154102
    • (2013) J. Chem. Phys. , vol.138 , pp. 154102
    • Moučka, F.1    Nezbeda, I.2    Smith, W.R.3
  • 32
    • 84887841920 scopus 로고    scopus 로고
    • Molecular force field development for aqueous electrolytes: 1. Incorporating appropriate experimental data and the inadequacy of simple electrolyte force fields based on Lennard-Jones and point charge interactions with Lorentz-Berthelot rules
    • Moučka, F.; Nezbeda, I.; Smith, W. R. Molecular force field development for aqueous electrolytes: 1. Incorporating appropriate experimental data and the inadequacy of simple electrolyte force fields based on Lennard-Jones and point charge interactions with Lorentz-Berthelot rules J. Chem. Theory Comput. 2013, 9, 5076-5085
    • (2013) J. Chem. Theory Comput. , vol.9 , pp. 5076-5085
    • Moučka, F.1    Nezbeda, I.2    Smith, W.R.3
  • 33
    • 84898993790 scopus 로고    scopus 로고
    • Molecular dynamics study of salt-solution interface: Solubility and surface charge of salt in water
    • Kobayashi, K.; Liang, Y.; Sakka, T.; Matsuoka, T. Molecular dynamics study of salt-solution interface: Solubility and surface charge of salt in water J. Chem. Phys. 2014, 140, 144705
    • (2014) J. Chem. Phys. , vol.140 , pp. 144705
    • Kobayashi, K.1    Liang, Y.2    Sakka, T.3    Matsuoka, T.4
  • 34
    • 84888374394 scopus 로고    scopus 로고
    • Computationally efficient Monte Carlo simulations for polarisable models: Multi-particle move method for water and aqueous electrolytes
    • Moučka, F.; Nezbeda, I.; Smith, W. R. Computationally efficient Monte Carlo simulations for polarisable models: multi-particle move method for water and aqueous electrolytes Mol. Simul. 2013, 39, 1125-1134
    • (2013) Mol. Simul. , vol.39 , pp. 1125-1134
    • Moučka, F.1    Nezbeda, I.2    Smith, W.R.3
  • 36
    • 84923782587 scopus 로고    scopus 로고
    • Mean ionic activity coefficients in aqueous NaCl solutions from molecular dynamics simulations
    • Mester, Z.; Panagiotopoulos, A. Z. Mean ionic activity coefficients in aqueous NaCl solutions from molecular dynamics simulations J. Chem. Phys. 2015, 142, 044507
    • (2015) J. Chem. Phys. , vol.142 , pp. 044507
    • Mester, Z.1    Panagiotopoulos, A.Z.2
  • 37
    • 0036836445 scopus 로고    scopus 로고
    • A reappraisal of what we have learnt during three decades of computer simulations on water
    • Guillot, B. A reappraisal of what we have learnt during three decades of computer simulations on water J. Mol. Liq. 2002, 101, 219-260
    • (2002) J. Mol. Liq. , vol.101 , pp. 219-260
    • Guillot, B.1
  • 38
    • 0141704114 scopus 로고    scopus 로고
    • A simple polarizable model of water based on classical Drude oscillators
    • Lamoureux, G.; MacKerell, A. D.; Roux, B. A simple polarizable model of water based on classical Drude oscillators J. Chem. Phys. 2003, 119, 5185-5197
    • (2003) J. Chem. Phys. , vol.119 , pp. 5185-5197
    • Lamoureux, G.1    Mackerell, A.D.2    Roux, B.3
  • 39
    • 84879381008 scopus 로고    scopus 로고
    • A systematic development of a polarizable potential of water
    • Kiss, P. T.; Baranyai, A. A systematic development of a polarizable potential of water J. Chem. Phys. 2013, 138, 204507
    • (2013) J. Chem. Phys. , vol.138 , pp. 204507
    • Kiss, P.T.1    Baranyai, A.2
  • 40
    • 33644879448 scopus 로고    scopus 로고
    • Absolute hydration free energy scale for alkali and halide ions established from simulations with a polarizable force field
    • Lamoureux, G.; Roux, B. Absolute hydration free energy scale for alkali and halide ions established from simulations with a polarizable force field J. Phys. Chem. B 2006, 110, 3308-3322
    • (2006) J. Phys. Chem. B , vol.110 , pp. 3308-3322
    • Lamoureux, G.1    Roux, B.2
  • 41
    • 84907192024 scopus 로고    scopus 로고
    • A new polarizable force field for alkali and halide ions
    • Kiss, P. T.; Baranyai, A. A new polarizable force field for alkali and halide ions J. Chem. Phys. 2014, 141, 114501
    • (2014) J. Chem. Phys. , vol.141 , pp. 114501
    • Kiss, P.T.1    Baranyai, A.2
  • 42
    • 34250781147 scopus 로고    scopus 로고
    • Efficient multiparticle sampling in Monte Carlo simulations on fluids: Application to polarizable models
    • Moučka, F.; Rouha, M.; Nezbeda, I. Efficient multiparticle sampling in Monte Carlo simulations on fluids: Application to polarizable models J. Chem. Phys. 2007, 126, 224106
    • (2007) J. Chem. Phys. , vol.126 , pp. 224106
    • Moučka, F.1    Rouha, M.2    Nezbeda, I.3
  • 43
    • 77955458120 scopus 로고    scopus 로고
    • The multi-particle sampling method in Monte Carlo simulations on fluids and its efficient implementations
    • Moučka, F.; Nezbeda, I. The multi-particle sampling method in Monte Carlo simulations on fluids and its efficient implementations Mol. Simul. 2010, 36, 526-534
    • (2010) Mol. Simul. , vol.36 , pp. 526-534
    • Moučka, F.1    Nezbeda, I.2
  • 45
    • 0010649076 scopus 로고
    • Combining rules for intermolecular potential parameters. III. Application to the exp 6 potential
    • Kong, C. L.; Chakrabarty, M. R. Combining rules for intermolecular potential parameters. III. Application to the exp 6 potential J. Phys. Chem. 1973, 77, 2668-2670
    • (1973) J. Phys. Chem. , vol.77 , pp. 2668-2670
    • Kong, C.L.1    Chakrabarty, M.R.2
  • 48
    • 84949329751 scopus 로고
    • Osmotic coefficients and mean activity coefficients of univalent electrolytes in water at 25 °c
    • Hamer, W. J.; Wu, Y.-C. Osmotic coefficients and mean activity coefficients of univalent electrolytes in water at 25 °C J. Phys. Chem. Ref. Data 1972, 1, 1047-1099
    • (1972) J. Phys. Chem. Ref. Data , vol.1 , pp. 1047-1099
    • Hamer, W.J.1    Wu, Y.-C.2
  • 50
    • 36549098394 scopus 로고
    • New Monte Carlo method to compute the free energy of arbitrary solids. Application to the fcc and hcp phases of hard spheres
    • Frenkel, D.; Ladd, A. J. C. New Monte Carlo method to compute the free energy of arbitrary solids. Application to the fcc and hcp phases of hard spheres J. Chem. Phys. 1984, 81, 3188-3193
    • (1984) J. Chem. Phys. , vol.81 , pp. 3188-3193
    • Frenkel, D.1    Ladd, A.J.C.2
  • 51
    • 0037425650 scopus 로고    scopus 로고
    • Calculation of the melting point of NaCl by molecular simulation
    • Anwar, J.; Frenkel, D.; Noro, M. G. Calculation of the melting point of NaCl by molecular simulation J. Chem. Phys. 2003, 118, 728-735
    • (2003) J. Chem. Phys. , vol.118 , pp. 728-735
    • Anwar, J.1    Frenkel, D.2    Noro, M.G.3
  • 52
    • 37249038555 scopus 로고    scopus 로고
    • Ions in water: From ion clustering to crystal nucleation
    • Alejandre, J.; Hansen, J.-P. Ions in water: From ion clustering to crystal nucleation Phys. Rev. E 2007, 76, 061505
    • (2007) Phys. Rev. e , vol.76 , pp. 061505
    • Alejandre, J.1    Hansen, J.-P.2
  • 54
    • 0011108916 scopus 로고
    • Computer simulations of NaCl association in polarizable water
    • Smith, D. E.; Dang, L. X. Computer simulations of NaCl association in polarizable water J. Chem. Phys. 1994, 100, 3757-3766
    • (1994) J. Chem. Phys. , vol.100 , pp. 3757-3766
    • Smith, D.E.1    Dang, L.X.2
  • 55
    • 71849116891 scopus 로고
    • Volumetric properties of aqueous sodium chloride solutions
    • Rogers, P. S. Z.; Pitzer, K. S. J. Volumetric properties of aqueous sodium chloride solutions J. Phys. Chem. Ref. Data 1982, 11, 15-81
    • (1982) J. Phys. Chem. Ref. Data , vol.11 , pp. 15-81
    • Rogers, P.S.Z.1    Pitzer, K.S.J.2


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