Computationally efficient monte carlo simulations for polarisable models: Multi-particle move method for water and aqueous electrolytes

Molecular Simulation

Volumn 39, Issue 14-15, 2013, Pages 1125-1134

  Moučka, Filip ^a   Nezbeda, Ivo ^a,b   Smith, William R ^c,d  

^a J E PURKINJE UNIVERSITY   (Czech Republic)

^b INSTITUTE OF CHEMICAL PROCESS FUNDAMENTALS   (Czech Republic)

^c UNIVERSITY OF ONTARIO INSTITUTE OF TECHNOLOGY   (Canada)

^d UNIVERSITY OF GUELPH   (Canada)

Author keywords

Baranyai Kiss model; multi particle move MC; polarisable electrolytes; polarisable water; vapour liquid interface

Indexed keywords

AMBIENT CONDITIONS; AQUEOUS ELECTROLYTE; AQUEOUS ELECTROLYTE SOLUTIONS; CLASSICAL POTENTIALS; COMPUTATIONALLY EFFICIENT; MOLECULAR DYNAMICS SIMULATIONS; MULTI-PARTICLE MOVE MC; VAPOUR-LIQUID EQUILIBRIUM;

COMPUTER SIMULATION; ELECTROLYTES; MOLECULAR DYNAMICS; MONTE CARLO METHODS; VAPORS;

PHASE INTERFACES;

EID: 84888374394     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927022.2013.804183     Document Type: Article

References (26)

1. Moučka F, Rouha M, Nezbeda I. Efficient multiparticle sampling in Monte Carlo simulations on fluids: application to polarizable models. J Chem Phys. 2007; 126: 224106-224108
2. 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
3. Jorgensen WL, Chandrasekhar J, Madura JD, Impey RW, Klein ML. Comparison of simple potential functions for simulating liquid water. J Chem Phys. 1983; 79: 926-935
4. Brodholt J, Sampoli M, Vallauri R. Parametrizing a polarizable intermolecular potentials for water. Mol Phys. 1995; 86: 149-158
5. Moučka F, Nezbeda I. Partial molar volume of methanol in water: effect of polarizability. Coll Czech Chem Commun. 2009; 74: 559-563
6. Kiss PT, Bertsyk P, Baranyai A. Testing recent charge-on-spring type polarizable water models. I. Melting temperature and ice properties. J Chem Phys. 2012; 137: 194102-1-194102-11
7. 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
8. Yu H, Whitfield TW, Harder E, Lamoureux G, Vorobyov I, Anisimov VM, MacKerell AD Jr, Roux B. Simulating monovalent and divalent ions in aqueous solution using a Drude polarizable force field. J Chem Theory Comput. 2010; 6: 774-786
9. Lamoureux G, MacKerell AD Jr, Roux B. A simple polarizable model of water based on classical Drude oscillators. J Chem Phys. 2003; 119: 5185-5197
10. Lamoureux G, Harder E, Vorobyov IV, Roux B, MacKerell AD Jr., A polarizable model of water for molecular dynamics simulations of biomolecules. Chem Phys Lett. 2006; 418: 245-249
11. Luo Y, Jiang W, Yu H, MacKerell AD Jr, Roux B. Simulation study of ion pairing in concentrated aqueous salt solutions with a polarizable force field. Faraday Discuss. 2013; 160: 135-149
12. Kiss P, Darvas M, Baranyai A, Jedlovszky P. Surface properties of the polarizable Baranyai-Kiss water model. J Chem Phys. 2012; 136: 114706-1-114706-11
13. Lísal M, Smith WR, 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
14. Moučka F, Lísal M, Škvor J, Jirsák J, Nezbeda I, Smith WR. 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
15. Moučka F, Lísal M, Smith WR. 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
16. Pangali C, Rao M, Berne BJ. On a novel Monte Carlo scheme for simulating water and aqueous solutions. Chem Phys Lett. 1978; 55: 413-417
17. Moučka F, Nezbeda I. Multiple-particle sampling in Monte Carlo simulations on fluids: efficiency and extended implementations. Mol Simul. 2009; 35: 660-672
18. Allen MP, Tildesley DJ. The computer simulation of liquids. Oxford: Clarendon Press; 1987.
19. Neumann M, Steinhauser O. The influence of boundary conditions used in machine simulations on the structure of polar systems. Mol Phys. 1980; 39: 437-454
20. Hummer G, Soumpasis DM, Neumann M. Computer simulation of aqueous Na-Cl electrolytes. J Phys Condens Matter. 1994; 6: A141-A144
21. Hummer G, Pratt LR, Garcia AE. Free energy of ionic hydration. J Phys Chem. 1996; 100: 1206-1215
22. Frenkel D, Smit B. Understanding molecular simulation. San Diego, CA: Academic Press; 2002
23. Baranyai A, Kiss PT. A transferable classical potential for the water molecule. J Chem Phys. 2012; 133: 144109-10
24. Hamer WJ, Wu Y-C. Osmotic coefficients and mean activity coefficients of uni-univalent electrolytes in water at 25°C. J Phys Chem Ref Data. 1972; 1: 1047-1099
25. Wagman DD. The NBS tables of chemical thermodynamic properties. J Phys Chem Ref Data. 1982; 11: 1-91
26. Rogers PSZ, Pitzer KSJ. Volumetric properties of aqueous sodium chloride solutions. Phys Chem Ref Data. 1982; 11: 15-81.