分子动力学模拟四氟硼酸阴离子力场的新方法

I. S. Vovchynskyi, O. Kalugin
{"title":"分子动力学模拟四氟硼酸阴离子力场的新方法","authors":"I. S. Vovchynskyi, O. Kalugin","doi":"10.26565/2220-637x-2019-33-03","DOIUrl":null,"url":null,"abstract":"González A., Goikolea E., Barrena J. A., Mysyk R. Review on supercapacitors: Technologies and materials. Renew. Sustain. Energy Rev. 2016, 58 1189-1206. Zhong C., Deng Y., Hu W., Qiao J., Zhang L., Zhang J. A review of electrolyte materials and compositions for electrochemical supercapacitors. Chem. Soc. Rev. 2015, 44 (21), 7484-7539. Dahl K., Sando G., Fox D., Sutto T., Owrutsky J. Vibrational spectroscopy and dynamics of small anions in ionic liquid solutions. J. Chem. Phys. 2005, 123 084504. Zhang B., Yuan Z., li X., Ren X., Nian H., Shen Y., Yun Q. Ion-molecule interaction in solutions of lithium tetrafluoroborate in propylene carbonate: An ftir vibrational spectroscopic study. In. J. Electrochem. Sc. 2013, 8 12735-12740. Jow T. R., Xu K., Borodin O., Ue M. Electrolytes for lithium and lithium-ion batteries. Springer: New York, NY, 2014; Vol. 58, p 476. Paschoal V. H., Faria L. F. O., Ribeiro M. C. C. Vibrational spectroscopy of ionic liquids. Chem. Rev. 2017, 117 (10), 7053-7112. Ueno S., Tanimura Y., Ten-no S. Molecular dynamics simulation for infrared spectroscopy with intramolecular forces from electronic properties of on-the-fly quantum chemical calculations. Int. J. Quantum Chem. 2013, 113 (3), 330-335. Xu R. J., Blasiak B., Cho M., Layfield J. P., Londergan C. H. A direct, quantitative connection between molecular dynamics simulations and vibrational probe line shapes. J. Phys. Chem. Lett. 2018, 9 (10), 2560-2567. Choi E., Yethiraj A. Conformational properties of a polymer in an ionic liquid: Computer simulations and integral equation theory of a coarse-grained model. J. Phys. Chem. B 2015, 119 (29), 9091-9097. Li B., Ma K., Wang Y.-L., Turesson M., Woodward C. E., Forsman J. Fused coarse-grained model of aromatic ionic liquids and their behaviour at electrodes. Phys. Chem. Chem. Phys. 2016, 18 (11), 8165-8173. Mehta N. A., Levin D. A. Molecular dynamics electrospray simulations of coarse-grained ethylammonium nitrate (ean) and 1-ethyl-3-methylimidazolium tetrafluoroborate (EMIM-BF4). Aerospace 2018, 5 (1). Son C. Y., McDaniel J. G., Schmidt J. R., Cui Q., Yethiraj A. First-principles united atom force field for the ionic liquid Bmim+BF4–: An alternative to charge scaling. J. Phys. Chem. B 2016, 120 (14), 3560-3568. Tetiana C., Oleg K., Yaroslav K. Microstructure and dynamics of single charged ions in propylene carbonate. Kharkov Univ. Bull. Chem. Ser. 2013, 0 (22), 25-38. Vovchynskyi I. S., Kolesnik Y. V., Filatov Y. I., Kalugin O. N. Molecular modelling on solutions of 1-1′-spirobipirrolidinium tetrafluoroborate in acetonitrile. J. Mol. Liq. 2017, 235 60-67. Sambasivarao S. V., Acevedo O. Development of opls-aa force field parameters for 68 unique ionic liquids. J. Chem. Theory Comput. 2009, 5 (4), 1038-1050. Doherty B., Zhong X., Gathiaka S., Li B., Acevedo O. Revisiting OPLS force field parameters for ionic liquid simulations. J. Chem. Theory Comput. 2017, 13 (12), 6131 6145. Feng G., Huang J., Sumpter B. G., Meunier V., Qiao R. Structure and dynamics of electrical double layers in organic electrolytes. Phys. Chem. Chem. Phys. 2010, 12 (20), 5468-5479. Kanzaki R., Mitsugi T., Fukuda S., Fujii K., Takeuchi M., Soejima Y., Takamuku T., Yamaguchi T., Umebayashi Y., Ishiguro S.-i. Ion–ion interaction in room temperature ionic liquid 1-ethyl-3-methylimidazolium tetrafluoroborate studied by large angle x-ray scattering experiment and molecular dynamics simulations. J. Mol. Liq. 2009, 147 (1), 77-82. Shim Y., Kim H. J. Nanoporous carbon supercapacitors in an ionic liquid: A computer simulation study. ACS Nano 2010, 4 (4), 2345-2355. Shim Y., Jung Y., Kim H. J. Graphene-based supercapacitors: A computer simulation study. J. Phys. Chem. B 2011, 115 (47), 23574-23583. Yang P.-Y., Ju S.-P., Hsieh H.-S., Lin J.-S. The diffusion behavior and capacitance of tetraethylammonium/tetrafluoroborate ions in acetonitrile with different molar concentrations: A molecular dynamics study. RSC Adv. 2017, 7 (87), 55044-55050. Zhang Q.-Y., Xie P., Wang X., Yu X.-W., Shi Z.-Q., Zhao S.-H. Thermodynamic and transport properties of spiro-(1,1')-bipyrrolidinium tetrafluoroborate and acetonitrile mixtures: A molecular dynamics study. Chin. Phys. B 2016, 25 (6), 066102. Liu Z., Huang S., Wang W. A refined force field for molecular simulation of imidazolium-based ionic liquids. J. Phys. Chem. B 2004, 108 (34), 12978-12989. Wu X., Liu Z., Huang S., Wang W. Molecular dynamics simulation of room-temperature ionic liquid mixture of [Bmim][BF4] and acetonitrile by a refined force field. Phys. Chem. Chem. Phys. 2005, 7 (14), 2771-2779. de Andrade J., Böes E. S., Stassen H. Computational study of room temperature molten salts composed by 1-alkyl-3-methylimidazolium cationsforce-field proposal and validation. J. Phys. Chem. B 2002, 106 (51), 13344-13351. Canongia Lopes J. N., Pádua A. A. H. Molecular force field for ionic liquids iii: Imidazolium, pyridinium, and phosphonium cations; chloride, bromide, and dicyanamide anions. J. Phys. Chem. B 2006, 110 (39), 19586-19592. Frisch M. J., Trucks G. W., Schlegel H. B., Scuseria G. E., Robb M. A., Cheeseman J. R., Scalmani G., Barone V., Petersson G. A., Nakatsuji H., Li X., Caricato M., Marenich A. V., Bloino J., Janesko B. G., Gomperts R., Mennucci B., Hratchian H. P., Ortiz J. V., Izmaylov A. F., Sonnenberg J. L., Williams, Ding F., Lipparini F., Egidi F., Goings J., Peng B., Petrone A., Henderson T., Ranasinghe D., Zakrzewski V. G., Gao J., Rega N., Zheng G., Liang W., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Vreven T., Throssell K., Montgomery Jr. J. A., Peralta J. E., Ogliaro F., Bearpark M. J., Heyd J. J., Brothers E. N., Kudin K. N., Staroverov V. N., Keith T. A., Kobayashi R., Normand J., Raghavachari K., Rendell A. P., Burant J. C., Iyengar S. S., Tomasi J., Cossi M., Millam J. M., Klene M., Adamo C., Cammi R., Ochterski J. W., Martin R. L., Morokuma K., Farkas O., Foresman J. B., Fox D. J. Gaussian 16 rev. C.01, Wallingford, CT, 2016. Breneman C. M., Wiberg K. B. Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis. J. Comput. Chem. 1990, 11 (3), 361-373. Cornell W. D., Cieplak P., Bayly C. I., Gould I. R., Merz K. M., Ferguson D. M., Spellmeyer D. C., Fox T., Caldwell J. W., Kollman P. A. A second generation force field for the simulation of proteins, nucleic acids, and organic molecules. J. Am. Chem. Soc. 1995, 117 (19), 5179-5197. Mayo S. L., Olafson B. D., Goddard W. A. Dreiding: A generic force field for molecular simulations. J. Phys. Chem. 1990, 94 (26), 8897-8909. Schmidt M. W., Baldridge K. K., Boatz J. A., Elbert S. T., Gordon M. S., Jensen J. H., Koseki S., Matsunaga N., Nguyen K. A., Su S., Windus T. L., Dupuis M., Montgomery Jr J. A. General atomic and molecular electronic structure system. J. Comput. Chem. 1993, 14 (11), 1347-1363. Xue H., Twamley B., Shreeve J. n. M. The first 1-alkyl-3-perfluoroalkyl-4,5- dimethyl-1,2,4-triazolium salts. J. Org. Chem. 2004, 69 (4), 1397-1400. Jorgensen W. L., Maxwell D. S., Tirado-Rives J. Development and testing of the opls all-atom force field on conformational energetics and properties of organic liquids. J. Am. Chem. Soc. 1996, 118 (45), 11225-11236. Pádua A. A. H., Costa Gomes M. F., Canongia Lopes J. N. A. Molecular solutes in ionic liquids: A structural perspective. Acc. Chem. Res. 2007, 40 (11), 1087-1096. Pensado A. S., Gomes M. F. C., Lopes J. N. C., Malfreyt P., Pádua A. A. H. Effect of alkyl chain length and hydroxyl group functionalization on the surface properties of imidazolium ionic liquids. Phys. Chem. Chem. Phys. 2011, 13 (30), 13518-13526. Shimizu K., Pensado A., Malfreyt P., Pádua A. A. H., Canongia Lopes J. N. 2d or not 2d: Structural and charge ordering at the solid-liquid interface of the 1 (2 hydroxyethyl)-3-methylimidazolium tetrafluoroborate ionic liquid. Faraday Discuss. 2012, 154 (0), 155-169. Canongia Lopes J. N., Deschamps J., Pádua A. A. H. Modeling ionic liquids using a systematic all-atom force field. J. Phys. Chem. B 2004, 108 (6), 2038-2047. Canongia Lopes J. N., Pádua A. A. H. Molecular force field for ionic liquids composed of triflate or bistriflylimide anions. J. Phys. Chem. B 2004, 108 (43), 16893 16898. Shimizu K., Almantariotis D., Gomes M. F. C., Pádua A. A. H., Canongia Lopes J. N. Molecular force field for ionic liquids v: Hydroxyethylimidazolium, dimethoxy-2- methylimidazolium, and fluoroalkylimidazolium cations and bis(fluorosulfonyl)amide, perfluoroalkanesulfonylamide, and fluoroalkylfluorophosphate anions. J. Phys. Chem. B 2010, 114 (10), 3592-3600. Smith W., Yong C. W., Rodger P. M. DL_POLY: Application to molecular simulation. Mol. Simulat. 2002, 28 (5), 385-471. Lindahl E., Hess B., van der Spoel D. Gromacs 3.0: A package for molecular simulation and trajectory analysis. J. Mol. Model. 2001, 7 (8), 306-317. Pronk S., Páll S., Schulz R., Larsson P., Bjelkmar P., Apostolov R., Shirts M. R., Smith J. C., Kasson P. M., van der Spoel D., Hess B., Lindahl E. Gromacs 4.5: A high-throughput and highly parallel open source molecular simulation toolkit. Bioinformatics 2013, 29 (7), 845-854. Van Der Spoel D., Lindahl E., Hess B., Groenhof G., Mark A. E., Berendsen H. J. C. GROMACS: Fast, flexible, and free. J. Comput. Chem. 2005, 26 (16), 1701-1718. Bussi G., Donadio D., Parrinello M. Canonical sampling through velocity rescaling. J. Chem. Phys. 2007, 126 (1), 014101. Berendsen H. J. C., Postma J. P. M., van Gunsteren W. F., DiNola A., Haak J. R. Molecular dynamics with coupling to an external bath. J. Chem. Phys. 1984, 81 (8), 3684-3690. Koverga V. A., Korsun O. M., Kalugin O. N., Marekha B. A., Idrissi A. A new potential model for acetonitrile: Insight into the local structure organization. J. Mol. Liq. 2017, 233 251-261. Agieienko V. N., Kolesnik Y. V., Kalugin O. N. Structure, solvat","PeriodicalId":34181,"journal":{"name":"Visnik Kharkivs''kogo natsional''nogo universitetu Seriia ximiia","volume":"1 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2019-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Force field of tetrafluoroborate anion for molecular dynamics simulation: a new approach\",\"authors\":\"I. S. Vovchynskyi, O. Kalugin\",\"doi\":\"10.26565/2220-637x-2019-33-03\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"González A., Goikolea E., Barrena J. A., Mysyk R. Review on supercapacitors: Technologies and materials. Renew. Sustain. Energy Rev. 2016, 58 1189-1206. Zhong C., Deng Y., Hu W., Qiao J., Zhang L., Zhang J. A review of electrolyte materials and compositions for electrochemical supercapacitors. Chem. Soc. Rev. 2015, 44 (21), 7484-7539. Dahl K., Sando G., Fox D., Sutto T., Owrutsky J. Vibrational spectroscopy and dynamics of small anions in ionic liquid solutions. J. Chem. Phys. 2005, 123 084504. Zhang B., Yuan Z., li X., Ren X., Nian H., Shen Y., Yun Q. Ion-molecule interaction in solutions of lithium tetrafluoroborate in propylene carbonate: An ftir vibrational spectroscopic study. In. J. Electrochem. Sc. 2013, 8 12735-12740. Jow T. R., Xu K., Borodin O., Ue M. Electrolytes for lithium and lithium-ion batteries. Springer: New York, NY, 2014; Vol. 58, p 476. Paschoal V. H., Faria L. F. O., Ribeiro M. C. C. Vibrational spectroscopy of ionic liquids. Chem. Rev. 2017, 117 (10), 7053-7112. Ueno S., Tanimura Y., Ten-no S. Molecular dynamics simulation for infrared spectroscopy with intramolecular forces from electronic properties of on-the-fly quantum chemical calculations. Int. J. Quantum Chem. 2013, 113 (3), 330-335. Xu R. J., Blasiak B., Cho M., Layfield J. P., Londergan C. H. A direct, quantitative connection between molecular dynamics simulations and vibrational probe line shapes. J. Phys. Chem. Lett. 2018, 9 (10), 2560-2567. Choi E., Yethiraj A. Conformational properties of a polymer in an ionic liquid: Computer simulations and integral equation theory of a coarse-grained model. J. Phys. Chem. B 2015, 119 (29), 9091-9097. Li B., Ma K., Wang Y.-L., Turesson M., Woodward C. E., Forsman J. Fused coarse-grained model of aromatic ionic liquids and their behaviour at electrodes. Phys. Chem. Chem. Phys. 2016, 18 (11), 8165-8173. Mehta N. A., Levin D. A. Molecular dynamics electrospray simulations of coarse-grained ethylammonium nitrate (ean) and 1-ethyl-3-methylimidazolium tetrafluoroborate (EMIM-BF4). Aerospace 2018, 5 (1). Son C. Y., McDaniel J. G., Schmidt J. R., Cui Q., Yethiraj A. First-principles united atom force field for the ionic liquid Bmim+BF4–: An alternative to charge scaling. J. Phys. Chem. B 2016, 120 (14), 3560-3568. Tetiana C., Oleg K., Yaroslav K. Microstructure and dynamics of single charged ions in propylene carbonate. Kharkov Univ. Bull. Chem. Ser. 2013, 0 (22), 25-38. Vovchynskyi I. S., Kolesnik Y. V., Filatov Y. I., Kalugin O. N. Molecular modelling on solutions of 1-1′-spirobipirrolidinium tetrafluoroborate in acetonitrile. J. Mol. Liq. 2017, 235 60-67. Sambasivarao S. V., Acevedo O. Development of opls-aa force field parameters for 68 unique ionic liquids. J. Chem. Theory Comput. 2009, 5 (4), 1038-1050. Doherty B., Zhong X., Gathiaka S., Li B., Acevedo O. Revisiting OPLS force field parameters for ionic liquid simulations. J. Chem. Theory Comput. 2017, 13 (12), 6131 6145. Feng G., Huang J., Sumpter B. G., Meunier V., Qiao R. Structure and dynamics of electrical double layers in organic electrolytes. Phys. Chem. Chem. Phys. 2010, 12 (20), 5468-5479. Kanzaki R., Mitsugi T., Fukuda S., Fujii K., Takeuchi M., Soejima Y., Takamuku T., Yamaguchi T., Umebayashi Y., Ishiguro S.-i. Ion–ion interaction in room temperature ionic liquid 1-ethyl-3-methylimidazolium tetrafluoroborate studied by large angle x-ray scattering experiment and molecular dynamics simulations. J. Mol. Liq. 2009, 147 (1), 77-82. Shim Y., Kim H. J. Nanoporous carbon supercapacitors in an ionic liquid: A computer simulation study. ACS Nano 2010, 4 (4), 2345-2355. Shim Y., Jung Y., Kim H. J. Graphene-based supercapacitors: A computer simulation study. J. Phys. Chem. B 2011, 115 (47), 23574-23583. Yang P.-Y., Ju S.-P., Hsieh H.-S., Lin J.-S. The diffusion behavior and capacitance of tetraethylammonium/tetrafluoroborate ions in acetonitrile with different molar concentrations: A molecular dynamics study. RSC Adv. 2017, 7 (87), 55044-55050. Zhang Q.-Y., Xie P., Wang X., Yu X.-W., Shi Z.-Q., Zhao S.-H. Thermodynamic and transport properties of spiro-(1,1')-bipyrrolidinium tetrafluoroborate and acetonitrile mixtures: A molecular dynamics study. Chin. Phys. B 2016, 25 (6), 066102. Liu Z., Huang S., Wang W. A refined force field for molecular simulation of imidazolium-based ionic liquids. J. Phys. Chem. B 2004, 108 (34), 12978-12989. Wu X., Liu Z., Huang S., Wang W. Molecular dynamics simulation of room-temperature ionic liquid mixture of [Bmim][BF4] and acetonitrile by a refined force field. Phys. Chem. Chem. Phys. 2005, 7 (14), 2771-2779. de Andrade J., Böes E. S., Stassen H. Computational study of room temperature molten salts composed by 1-alkyl-3-methylimidazolium cationsforce-field proposal and validation. J. Phys. Chem. B 2002, 106 (51), 13344-13351. Canongia Lopes J. N., Pádua A. A. H. Molecular force field for ionic liquids iii: Imidazolium, pyridinium, and phosphonium cations; chloride, bromide, and dicyanamide anions. J. Phys. Chem. B 2006, 110 (39), 19586-19592. Frisch M. J., Trucks G. W., Schlegel H. B., Scuseria G. E., Robb M. A., Cheeseman J. R., Scalmani G., Barone V., Petersson G. A., Nakatsuji H., Li X., Caricato M., Marenich A. V., Bloino J., Janesko B. G., Gomperts R., Mennucci B., Hratchian H. P., Ortiz J. V., Izmaylov A. F., Sonnenberg J. L., Williams, Ding F., Lipparini F., Egidi F., Goings J., Peng B., Petrone A., Henderson T., Ranasinghe D., Zakrzewski V. G., Gao J., Rega N., Zheng G., Liang W., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Vreven T., Throssell K., Montgomery Jr. J. A., Peralta J. E., Ogliaro F., Bearpark M. J., Heyd J. J., Brothers E. N., Kudin K. N., Staroverov V. N., Keith T. A., Kobayashi R., Normand J., Raghavachari K., Rendell A. P., Burant J. C., Iyengar S. S., Tomasi J., Cossi M., Millam J. M., Klene M., Adamo C., Cammi R., Ochterski J. W., Martin R. L., Morokuma K., Farkas O., Foresman J. B., Fox D. J. Gaussian 16 rev. C.01, Wallingford, CT, 2016. Breneman C. M., Wiberg K. B. Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis. J. Comput. Chem. 1990, 11 (3), 361-373. Cornell W. D., Cieplak P., Bayly C. I., Gould I. R., Merz K. M., Ferguson D. M., Spellmeyer D. C., Fox T., Caldwell J. W., Kollman P. A. A second generation force field for the simulation of proteins, nucleic acids, and organic molecules. J. Am. Chem. Soc. 1995, 117 (19), 5179-5197. Mayo S. L., Olafson B. D., Goddard W. A. Dreiding: A generic force field for molecular simulations. J. Phys. Chem. 1990, 94 (26), 8897-8909. Schmidt M. W., Baldridge K. K., Boatz J. A., Elbert S. T., Gordon M. S., Jensen J. H., Koseki S., Matsunaga N., Nguyen K. A., Su S., Windus T. L., Dupuis M., Montgomery Jr J. A. General atomic and molecular electronic structure system. J. Comput. Chem. 1993, 14 (11), 1347-1363. Xue H., Twamley B., Shreeve J. n. M. The first 1-alkyl-3-perfluoroalkyl-4,5- dimethyl-1,2,4-triazolium salts. J. Org. Chem. 2004, 69 (4), 1397-1400. Jorgensen W. L., Maxwell D. S., Tirado-Rives J. Development and testing of the opls all-atom force field on conformational energetics and properties of organic liquids. J. Am. Chem. Soc. 1996, 118 (45), 11225-11236. Pádua A. A. H., Costa Gomes M. F., Canongia Lopes J. N. A. Molecular solutes in ionic liquids: A structural perspective. Acc. Chem. Res. 2007, 40 (11), 1087-1096. Pensado A. S., Gomes M. F. C., Lopes J. N. C., Malfreyt P., Pádua A. A. H. Effect of alkyl chain length and hydroxyl group functionalization on the surface properties of imidazolium ionic liquids. Phys. Chem. Chem. Phys. 2011, 13 (30), 13518-13526. Shimizu K., Pensado A., Malfreyt P., Pádua A. A. H., Canongia Lopes J. N. 2d or not 2d: Structural and charge ordering at the solid-liquid interface of the 1 (2 hydroxyethyl)-3-methylimidazolium tetrafluoroborate ionic liquid. Faraday Discuss. 2012, 154 (0), 155-169. Canongia Lopes J. N., Deschamps J., Pádua A. A. H. Modeling ionic liquids using a systematic all-atom force field. J. Phys. Chem. B 2004, 108 (6), 2038-2047. Canongia Lopes J. N., Pádua A. A. H. Molecular force field for ionic liquids composed of triflate or bistriflylimide anions. J. Phys. Chem. B 2004, 108 (43), 16893 16898. Shimizu K., Almantariotis D., Gomes M. F. C., Pádua A. A. H., Canongia Lopes J. N. Molecular force field for ionic liquids v: Hydroxyethylimidazolium, dimethoxy-2- methylimidazolium, and fluoroalkylimidazolium cations and bis(fluorosulfonyl)amide, perfluoroalkanesulfonylamide, and fluoroalkylfluorophosphate anions. J. Phys. Chem. B 2010, 114 (10), 3592-3600. Smith W., Yong C. W., Rodger P. M. DL_POLY: Application to molecular simulation. Mol. Simulat. 2002, 28 (5), 385-471. Lindahl E., Hess B., van der Spoel D. Gromacs 3.0: A package for molecular simulation and trajectory analysis. J. Mol. Model. 2001, 7 (8), 306-317. Pronk S., Páll S., Schulz R., Larsson P., Bjelkmar P., Apostolov R., Shirts M. R., Smith J. C., Kasson P. M., van der Spoel D., Hess B., Lindahl E. Gromacs 4.5: A high-throughput and highly parallel open source molecular simulation toolkit. Bioinformatics 2013, 29 (7), 845-854. Van Der Spoel D., Lindahl E., Hess B., Groenhof G., Mark A. E., Berendsen H. J. C. GROMACS: Fast, flexible, and free. J. Comput. Chem. 2005, 26 (16), 1701-1718. Bussi G., Donadio D., Parrinello M. Canonical sampling through velocity rescaling. J. Chem. Phys. 2007, 126 (1), 014101. Berendsen H. J. C., Postma J. P. M., van Gunsteren W. F., DiNola A., Haak J. R. Molecular dynamics with coupling to an external bath. J. Chem. Phys. 1984, 81 (8), 3684-3690. Koverga V. A., Korsun O. M., Kalugin O. N., Marekha B. A., Idrissi A. A new potential model for acetonitrile: Insight into the local structure organization. J. Mol. Liq. 2017, 233 251-261. Agieienko V. N., Kolesnik Y. V., Kalugin O. N. 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摘要

González A, Goikolea E, Barrena J. A, Mysyk R.超级电容器:技术与材料综述。更新。维持。能源工程学报,2016,58(1):589 - 596。钟超,邓勇,胡伟,乔军,张磊,张军。电化学超级电容器的电解质材料及其组成研究进展。化学。Soc。中国机械工程,2015,44(21),7484-7539。李建军,李建军,李建军,等。离子液体溶液中小阴离子的振动光谱和动力学。j .化学。物理学报,2005,123 084504。张斌,袁志,李昕,任昕,年辉,沈勇,云强。碳酸丙烯酯中四氟硼酸锂溶液中离子-分子相互作用的振动光谱研究。在。j . Electrochem。生物工程学报,2013,8:12735-12740。朱廷荣,徐坤,吴明,等。锂离子电池电解液的研究进展。施普林格:纽约,纽约,2014;第58卷,第476页李建平,李建平,李建平。离子液体的振动光谱研究。化学。中国生物医学工程学报,2017,37(10):753 -7112。Ueno S., tananimura Y., Ten-no S.基于动态量子化学计算电子特性的红外光谱分子动力学模拟。Int。量子化学学报,2013,33(3),330-335。徐r . J。,Blasiak B。曹,Layfield J . P。Londergan c . h .直接定量分子动力学模拟和振动探头线形状之间的联系。期刊。化学。生态学报,2018,9(10),2560-2567。李建军,李建军。离子液体中聚合物的构象性质:粗粒度模型的计算机模拟和积分方程理论。期刊。化学。[j] .中国生物医学工程学报,2015,35(6):991 - 997。李斌,马凯,王玉林。,刘建军,刘建军,刘建军,等。芳香离子液体的熔合粗粒模型及其在电极上的行为。理论物理。化学。化学。物理学报,2016,18(11),8165-8173。梅塔N. A., Levin D. A.粗粒硝酸乙铵(ean)和1-乙基-3-甲基咪唑四氟硼酸盐(EMIM-BF4)的分子动力学电喷雾模拟。[3]孙春艳,李建军,李建军,等。离子液体Bmim+BF4 -的第一性原理联合原子力场:电荷标度的选择。航空航天,2018,5 (1).]期刊。化学。中国生物医学工程学报,2016,35(4):559 - 561。张建军,张建军,张建军,等。碳酸丙烯酯中单电荷离子的微观结构和动力学。哈尔科夫大学,公牛。化学。学报,2013,0(22),25-38。李建军,李建军,李建军,等。四氟硼酸- 1-1′-螺比吡咯烷吡啶在乙腈中的分子模拟。中华生物医学杂志,2017,35(5):60-67。李建军,李建军。离子液体的opols -aa力场参数研究。j .化学。理论计算,2009,5(4),1038-1050。李波,钟旭,李斌,Acevedo O.离子液体模拟ops力场参数的重新研究。j .化学。理论计算,2017,13(12),6131 6145。冯刚,黄军,Sumpter B. G., Meunier V.,乔荣。有机电解质中双电层的结构与动力学。理论物理。化学。化学。物理学报,2010,12(20),5468-5479。Kanzaki R., Mitsugi T., Fukuda S., Fujii K., Takeuchi M., Soejima ., Takamuku T., Yamaguchi T., Umebayashi Y., Ishiguro S.。用大角x射线散射实验和分子动力学模拟研究了室温离子液体1-乙基-3-甲基咪唑四氟硼酸盐中的离子-离子相互作用。中国生物医学工程学报,2009,32(1):444 - 444。沈勇,金海俊。离子液体中纳米多孔碳超级电容器的计算机模拟研究。化学工程学报,2010,35(4):2345-2355。沈勇,郑勇,金海杰。基于石墨烯的超级电容器:计算机模拟研究。期刊。化学。[j] .中国生物医学工程学报,2011,35(4):559 - 563。杨P.-Y。,朱绍平。,谢h . s .;,林杰生。四乙基铵/四氟硼酸盐离子在不同摩尔浓度乙腈中的扩散行为和电容:分子动力学研究。植物学报,2017,7(7),55044-55050。张徐瑞秋,谢鹏,王晓,余小文。,史志强。赵绍华;螺-(1,1')-四氟硼酸二吡咯吡啶和乙腈混合物的热力学和输运性质:分子动力学研究。下巴。理论物理。生物工程学报,2016,25(6),066102。刘志忠,黄松,王伟。咪唑基离子液体分子模拟的精细力场。期刊。化学。中国生物医学工程学报,2004,29(3):379 - 379。吴晓霞,刘志忠,黄松,王伟。室温[Bmim][BF4] -乙腈离子液体混合物的精细力场分子动力学模拟。理论物理。化学。化学。[2]刘建平,王志强,王志强,等。基于量子力学的低温熔融盐的研究进展。物理学报,2005,7 (14),2771-2779.]期刊。化学。中国生物医学工程学报,2009,32(5):444 - 444。Canongia Lopes J. N., Pádua a.a.h.离子液体的分子力场iii:咪唑、吡啶和磷阳离子;氯离子,溴离子和二氰胺阴离子。期刊。化学。 González A, Goikolea E, Barrena J. A, Mysyk R.超级电容器:技术与材料综述。更新。维持。能源工程学报,2016,58(1):589 - 596。钟超,邓勇,胡伟,乔军,张磊,张军。电化学超级电容器的电解质材料及其组成研究进展。化学。Soc。中国机械工程,2015,44(21),7484-7539。李建军,李建军,李建军,等。离子液体溶液中小阴离子的振动光谱和动力学。j .化学。物理学报,2005,123 084504。张斌,袁志,李昕,任昕,年辉,沈勇,云强。碳酸丙烯酯中四氟硼酸锂溶液中离子-分子相互作用的振动光谱研究。在。j . Electrochem。生物工程学报,2013,8:12735-12740。朱廷荣,徐坤,吴明,等。锂离子电池电解液的研究进展。施普林格:纽约,纽约,2014;第58卷,第476页李建平,李建平,李建平。离子液体的振动光谱研究。化学。中国生物医学工程学报,2017,37(10):753 -7112。Ueno S., tananimura Y., Ten-no S.基于动态量子化学计算电子特性的红外光谱分子动力学模拟。Int。量子化学学报,2013,33(3),330-335。徐r . J。,Blasiak B。曹,Layfield J . P。Londergan c . h .直接定量分子动力学模拟和振动探头线形状之间的联系。期刊。化学。生态学报,2018,9(10),2560-2567。李建军,李建军。离子液体中聚合物的构象性质:粗粒度模型的计算机模拟和积分方程理论。期刊。化学。[j] .中国生物医学工程学报,2015,35(6):991 - 997。李斌,马凯,王玉林。,刘建军,刘建军,刘建军,等。芳香离子液体的熔合粗粒模型及其在电极上的行为。理论物理。化学。化学。物理学报,2016,18(11),8165-8173。梅塔N. A., Levin D. A.粗粒硝酸乙铵(ean)和1-乙基-3-甲基咪唑四氟硼酸盐(EMIM-BF4)的分子动力学电喷雾模拟。[3]孙春艳,李建军,李建军,等。离子液体Bmim+BF4 -的第一性原理联合原子力场:电荷标度的选择。航空航天,2018,5 (1).]期刊。化学。中国生物医学工程学报,2016,35(4):559 - 561。张建军,张建军,张建军,等。碳酸丙烯酯中单电荷离子的微观结构和动力学。哈尔科夫大学,公牛。化学。学报,2013,0(22),25-38。李建军,李建军,李建军,等。四氟硼酸- 1-1′-螺比吡咯烷吡啶在乙腈中的分子模拟。中华生物医学杂志,2017,35(5):60-67。李建军,李建军。离子液体的opols -aa力场参数研究。j .化学。理论计算,2009,5(4),1038-1050。李波,钟旭,李斌,Acevedo O.离子液体模拟ops力场参数的重新研究。j .化学。理论计算,2017,13(12),6131 6145。冯刚,黄军,Sumpter B. G., Meunier V.,乔荣。有机电解质中双电层的结构与动力学。理论物理。化学。化学。物理学报,2010,12(20),5468-5479。Kanzaki R., Mitsugi T., Fukuda S., Fujii K., Takeuchi M., Soejima ., Takamuku T., Yamaguchi T., Umebayashi Y., Ishiguro S.。用大角x射线散射实验和分子动力学模拟研究了室温离子液体1-乙基-3-甲基咪唑四氟硼酸盐中的离子-离子相互作用。中国生物医学工程学报,2009,32(1):444 - 444。沈勇,金海俊。离子液体中纳米多孔碳超级电容器的计算机模拟研究。化学工程学报,2010,35(4):2345-2355。沈勇,郑勇,金海杰。基于石墨烯的超级电容器:计算机模拟研究。期刊。化学。[j] .中国生物医学工程学报,2011,35(4):559 - 563。杨P.-Y。,朱绍平。,谢h . s .;,林杰生。四乙基铵/四氟硼酸盐离子在不同摩尔浓度乙腈中的扩散行为和电容:分子动力学研究。植物学报,2017,7(7),55044-55050。张徐瑞秋,谢鹏,王晓,余小文。,史志强。赵绍华;螺-(1,1')-四氟硼酸二吡咯吡啶和乙腈混合物的热力学和输运性质:分子动力学研究。下巴。理论物理。生物工程学报,2016,25(6),066102。刘志忠,黄松,王伟。咪唑基离子液体分子模拟的精细力场。期刊。化学。中国生物医学工程学报,2004,29(3):379 - 379。吴晓霞,刘志忠,黄松,王伟。室温[Bmim][BF4] -乙腈离子液体混合物的精细力场分子动力学模拟。理论物理。化学。化学。[2]刘建平,王志强,王志强,等。基于量子力学的低温熔融盐的研究进展。物理学报,2005,7 (14),2771-2779.]期刊。化学。中国生物医学工程学报,2009,32(5):444 - 444。Canongia Lopes J. N., Pádua a.a.h.离子液体的分子力场iii:咪唑、吡啶和磷阳离子;氯离子,溴离子和二氰胺阴离子。期刊。化学。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Force field of tetrafluoroborate anion for molecular dynamics simulation: a new approach
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