Study on properties of liquid ammonia via molecular dynamics simulation based on ABEEMσπ polarisable force field

References

• Wiggins PM. Role of water in some biological processes. Microbiol Rev. 1990;54:432–449.
   PubMedGoogle Scholar
• O’Reilly DE, Peterson EM, Scheie CE. Self-diffusion in liquid ammonia and deuteroammonia. J Chem Phys. 1973;58:4072–4075.10.1063/1.1678963
   Web of Science ®Google Scholar
• Narten AH. Liquid ammonia: molecular correlation functions from x-ray diffraction. J Chem Phys. 1977;66:3117–3120.10.1063/1.434330
   Web of Science ®Google Scholar
• Ricci MA, Nardone M, Ricci FP, et al. Microscopic structure of low temperature liquid ammonia: a neutron diffraction experiment. J Chem Phys. 1995;102:7650–7655.10.1063/1.469016
   Web of Science ®Google Scholar
• Thompson H, Wasse JC, Skipper NT, et al. Structural studies of ammonia and metallic lithium−ammonia solutions. J Am Chem Soc. 2003;125:2572–2581.10.1021/ja021227s
   PubMed Web of Science ®Google Scholar
• Jorgensen WL, Ibrahim M. Structure and properties of liquid ammonia. J Am Chem Soc. 1980;102:3309–3315.10.1021/ja00530a001
   Web of Science ®Google Scholar
• Chieux P, Bertagnolli H. Deuterated liquid ammonia and lithium.ammonia-d3 (7Li.4ND3) solution. A neutron scattering investigation. J Phys Chem. 1984;88:3726–3730.10.1021/j150661a009
   Web of Science ®Google Scholar
• Impey RW, Klein ML. A simple intermolecular potential for liquid ammonia. Chem Phys Lett. 1984;104:579–582.10.1016/0009-2614(84)80031-7
   Web of Science ®Google Scholar
• Caillol JM, Levesque D, Weis JJ, et al. A theoretical study of a polar-polarizable model for liquid ammonia. Mol Phys. 1987;62:1225–1238.10.1080/00268978700102931
   Web of Science ®Google Scholar
• Gao J, Xia X, George TF. Importance of bimolecular interactions in developing empirical potential functions for liquid ammonia. J Phys Chem. 1993;97:9241–9247.10.1021/j100138a028
   Web of Science ®Google Scholar
• Diraison M, Martyna GJ, Tuckerman ME. Simulation studies of liquid ammonia by classical ab initio, classical, and path-integral molecular dynamics. J Chem Phys. 1999;111:1096–1103.10.1063/1.479194
   Web of Science ®Google Scholar
• Hannongbua S. The best structural data of liquid ammonia based on the pair approximation: first-principles Monte Carlo simulation. J Chem Phys. 2000;113:4707-4712.10.1063/1.1289145
   Web of Science ®Google Scholar
• Kiselev M, Kerdcharoen T, Hannongbua S, et al. The structure of supercritical ammonia as studied by molecular dynamics simulations. Chem Phys Lett. 2000;327:425–428.10.1016/S0009-2614(00)00836-8
   Web of Science ®Google Scholar
• Liu Y, Tuckerman ME. Protonic defects in hydrogen bonded liquids: structure and dynamics in ammonia and comparison with water†. J Phys Chem B. 2001;105:6598–6610.10.1021/jp010008a
   Web of Science ®Google Scholar
• Boese AD, Chandra A, Martin JML, et al. From ab initio quantum chemistry to molecular dynamics: the delicate case of hydrogen bonding in ammonia. J Chem Phys. 2003;119:5965–5980.10.1063/1.1599338
   Web of Science ®Google Scholar
• Tongraar A, Kerdcharoen T, Hannongbua S. Simulations of liquid ammonia based on the combined quantum mechanical/molecular mechanical (QM/MM) approach. J Phys Chem A. 2006;110:4924–4929.10.1021/jp057342h
   PubMed Web of Science ®Google Scholar
• Yu L, Yang ZZ. Study on structures and properties of ammonia clusters (NH3)n (n = 1 – 5) and liquid ammonia in terms of ab initio method and atom-bond electronegativity equalization method ammonia-8P fluctuating charge potential model. J Chem Phys. 2010;132:174109.10.1063/1.3418567
   PubMed Web of Science ®Google Scholar
• Orabi EA, Lamoureux G. Polarizable interaction model for liquid, supercritical, and aqueous ammonia. J Chem Theory Comput. 2013;9:2035–2051.10.1021/ct301123j
   PubMed Web of Science ®Google Scholar
• Tongraar A, Hannongbua S. Solvation structure and dynamics of ammonium (NH4+) in liquid ammonia studied by HF/MM and B3LYP/MM molecular dynamics simulations. J Phys Chem B. 2008;112:885–891.10.1021/jp076173t
   PubMed Web of Science ®Google Scholar
• Lamoureux G, Roux B. Modeling induced polarization with classical Drude oscillators: theory and molecular dynamics simulation algorithm. J Chem Phys. 2003;119:3025–3039.10.1063/1.1589749
   Web of Science ®Google Scholar
• Zhao DX, Liu C, Wang FF, et al. Development of a polarizable force field using multiple fluctuating charges per atom. J Chem Theory Comput. 2010;6:795–804.10.1021/ct9006647
   PubMed Web of Science ®Google Scholar
• Wu Y, Yang ZZ. Atom-bond electronegativity equalization method fused into molecular mechanics. II. A seven-site fluctuating charge and flexible body water potential function for liquid water. J Phys Chem A. 2004;108:7563–7576.10.1021/jp0493881
   Web of Science ®Google Scholar
• Wang CS, Yang ZZ. Atom–bond electronegativity equalization method. II. Lone-pair electron model. J Chem Phys. 1999;110:6189–6197.10.1063/1.478524
   Web of Science ®Google Scholar
• Yang ZZ, Wu Y, Zhao DX. Atom-bond electronegativity equalization method fused into molecular mechanics. I. A seven-site fluctuating charge and flexible body water potential function for water clusters. J Chem Phys. 2004;120:2541–2557.10.1063/1.1640345
   PubMed Web of Science ®Google Scholar
• Wu Y, Yang ZZ. Atom-bond electronegativity equalization method fused into molecular mechanics. II. A seven-site fluctuating charge and flexible body water potential function for liquid water. J Phys Chem A. 2004;108:7563–7576.10.1021/jp0493881
   Web of Science ®Google Scholar
• Liu Y, Wang FF, Yu CY, et al. Structures and binding energies of Sr2+/Ba2+-water systems by ab initio and ABEEM/MM method. Acta Phys -Chim Sin. 2011;27:379–387. Chinese.
   Web of Science ®Google Scholar
• Li X, Yang ZZ. Hydration of Li+ -ion in atom-bond electronegativity equalization method–7P water: A molecular dynamics simulation study. J Chem Phys. 2005;122:084514.10.1063/1.1853372
   PubMed Web of Science ®Google Scholar
• He LL, Yang ZZ, Zhao DX, et al. Study on coordination microstructure and water exchange reaction of Zn2+ aqueous solution through molecular dynamic simulation using ABEEMσπ polarizable force field. Acta Phys -Chim Sin. 2016;32(12):2921–2931. Chinese.
   Web of Science ®Google Scholar
• Gong LD. Development and applications of the ABEEM fluctuating charge molecular force field in the ion-containing systems. Sci China Ser. 2013;43:519–535. Chinese.
   Google Scholar
• Zhang Q, Yang ZZ. Application of the ABEEM/MM model to simulate molecule of protein (Crambin). Chem J Chinese U. 2005;26(12):2345–2347. Chinese.
   Google Scholar
• Guo C, Liu C, Yang ZZ. Mobility of Na+ in a G-Quadruplex. Acta Phys -Chim Sin. 2010;26:478–486. Chinese.
   Web of Science ®Google Scholar
• Yang ZZ, Wang CS. Atom−bond electronegativity equalization method. 1. Calculation of the charge distribution in large molecules. J Phys Chem A. 1997;101:6315–6321.10.1021/jp9711048
   Web of Science ®Google Scholar
• Wang CS, Li SM, Yang ZZ. Calculation of molecular energies by atom-bond electronegativity equalization method. J Mol Struct (Thoechem). 1998;430:191–199.10.1016/S0166-1280(98)90239-1
   Web of Science ®Google Scholar
• Cong Y, Yang ZZ. General atom-bond electronegativity equalization method and its application in prediction of charge distributions in polypeptide. Chem Phys Lett. 2000;316:324–329.10.1016/S0009-2614(99)01289-0
   Web of Science ®Google Scholar
• Rappe AK, Goddard WA. Charge equilibration for molecular dynamics simulations. J Phys Chem. 1991;95:3358–3363.10.1021/j100161a070
   Web of Science ®Google Scholar
• Berendsen HJC, van der Spoel D, van Drunen R. GROMACS: a message-passing parallel molecular dynamics implementation. Comput Phys Commun. 1995;91:43–56.10.1016/0010-4655(95)00042-E
   Web of Science ®Google Scholar
• Steinbach PJ, Brooks BR. New spherical-cutoff methods for long-range forces in macromolecular simulation. J Comput Chem. 1994;15:667–683.10.1002/(ISSN)1096-987X
   Web of Science ®Google Scholar
• Lowder JE. Spectroscopic studies of hydrogen bonding in NH3. J Quant Spectrosc Radiat Transfer. 1970;10:1085–1094.10.1016/0022-4073(70)90059-2
   Web of Science ®Google Scholar
• Price JM, Crofton MW, Lee YT. Vibrational spectroscopy of the ammoniated ammonium ions NH4+(NH3)n (n = 1–10). J Phys Chem. 1991;95:2182–2195.10.1021/j100159a020
   Web of Science ®Google Scholar
• Bromberg A, Kimel S, Ron A. Infrared spectrum of liquid and crystalline ammonia. Chem Phys Lett. 1977;46:262–266.10.1016/0009-2614(77)85257-3
   Web of Science ®Google Scholar
• Hofer TS, Tran HT, Schwenk CF, et al. Characterization of dynamics and reactivities of solvated ions by ab initio simulations. J Comput Chem. 2004;25:211–217.10.1002/(ISSN)1096-987X
   PubMed Web of Science ®Google Scholar