Force field of tetrafluoroborate anion for molecular dynamics simulation: a new approach

四氟硼酸盐 分子动力学 力场(虚构) 领域(数学) 动力学(音乐) 统计物理学 航空航天工程 计算机科学 物理 计算化学 化学 工程类 数学 离子液体 人工智能 生物化学 声学 催化作用 纯数学
作者
Igor S. Vovchynskyi,Oleg N. Kalugin
出处
期刊:Вісник Харківського національного університету [National University of Kharkiv]
卷期号: (33)
标识
DOI:10.26565/2220-637x-2019-33-03
摘要

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, solvation, and dynamics of Mg2+, Ca2+, Sr2+, and Ba2+ complexes with 3-hydroxyflavone and perchlorate anion in acetonitrile medium: A molecular dynamics simulation study. J. Chem. Phys. 2014, 140 (19), 194501. Kovacs H., Kowalewski J., Maliniak A., Stilbs P. Multinuclear relaxation and nmr self-diffusion study of the molecular dynamics in acetonitrile-chloroform liquid mixtures. J. Phys. Chem. 1989, 93 (2), 962-969. Kunz W., Calmettes P., Bellissent-Funel M. C. Dynamics of liquid acetonitrile at high frequencies. J. Chem. Phys. 1993, 99 (3), 2079-2082. Hurle R. L., Woolf L. A. Self-diffusion in liquid acetonitrile under pressure. J. Chem. Soc. Faraday Trans. 1982, 78 (7), 2233-2238. Hawlicka E., Grabowski R. Solvation of ions in acetonitrile-methanol solutions of sodium iodide. Ber. Bunsenges. Phys. Chern. 1990, 94 (4), 486-489. Holz M., Mao X. a., Seiferling D., Sacco A. Experimental study of dynamic isotope effects in molecular liquids: Detection of translationrotation coupling. J. Chem. Phys. 1996, 104 (2), 669-679. Liang M., Zhang X.-X., Kaintz A., Ernsting N. P., Maroncelli M. Solvation dynamics in a prototypical ionic liquid + dipolar aprotic liquid mixture: 1-butyl-3-methylimidazolium tetrafluoroborate + acetonitrile. J. Phys. Chem. B 2014, 118 (5), 1340-1352. Marcus Y. The properties of solvents. 1998. Marekha B. A., Kalugin O. N., Bria M., Buchner R., Idrissi A. Translational diffusion in mixtures of imidazolium ils with polar aprotic molecular solvents. J. Phys. Chem. B 2014, 118 (20), 5509-5517. Bešter-Rogač M., Stoppa A., Buchner R. Ion association of imidazolium ionic liquids in acetonitrile. J. Phys. Chem. B 2014, 118 (5), 1426-1435.
最长约 10秒,即可获得该文献文件

科研通智能强力驱动
Strongly Powered by AbleSci AI
更新
PDF的下载单位、IP信息已删除 (2025-6-4)

科研通是完全免费的文献互助平台,具备全网最快的应助速度,最高的求助完成率。 对每一个文献求助,科研通都将尽心尽力,给求助人一个满意的交代。
实时播报
WangJL完成签到 ,获得积分10
1秒前
梨懵懵完成签到,获得积分10
2秒前
zjzjzjzjzj完成签到 ,获得积分10
2秒前
TUTU完成签到 ,获得积分10
3秒前
清脆的秋寒完成签到,获得积分10
3秒前
KJ完成签到,获得积分10
4秒前
xue完成签到 ,获得积分10
4秒前
风信子deon01完成签到,获得积分10
8秒前
Yuki完成签到 ,获得积分10
8秒前
10秒前
小蘑菇应助量子星尘采纳,获得150
10秒前
kaikai晴完成签到,获得积分10
11秒前
关中人完成签到,获得积分10
11秒前
Owen应助量子星尘采纳,获得10
12秒前
英姑应助量子星尘采纳,获得10
14秒前
FashionBoy应助量子星尘采纳,获得10
15秒前
16秒前
Brave发布了新的文献求助10
16秒前
YJ完成签到,获得积分10
16秒前
赘婿应助量子星尘采纳,获得10
16秒前
16秒前
酷酷小子完成签到 ,获得积分0
17秒前
英姑应助量子星尘采纳,获得10
17秒前
Nicole完成签到 ,获得积分10
18秒前
天选小牛马完成签到 ,获得积分10
18秒前
瘦瘦的铅笔完成签到 ,获得积分10
18秒前
bkagyin应助量子星尘采纳,获得10
19秒前
所所应助量子星尘采纳,获得10
19秒前
赘婿应助量子星尘采纳,获得10
19秒前
丰富的慕卉完成签到,获得积分10
19秒前
在水一方应助量子星尘采纳,获得10
20秒前
奋斗奋斗再奋斗完成签到,获得积分10
22秒前
Hello应助量子星尘采纳,获得10
22秒前
勤恳易真完成签到,获得积分10
22秒前
阳光保温杯完成签到 ,获得积分10
25秒前
852应助量子星尘采纳,获得30
26秒前
小蘑菇应助量子星尘采纳,获得150
27秒前
mengmenglv完成签到 ,获得积分0
27秒前
wanci应助量子星尘采纳,获得10
28秒前
123完成签到 ,获得积分10
28秒前
高分求助中
(应助此贴封号)【重要!!请各用户(尤其是新用户)详细阅读】【科研通的精品贴汇总】 10000
The Social Work Ethics Casebook: Cases and Commentary (revised 2nd ed.). Frederic G. Reamer 800
Holistic Discourse Analysis 600
Vertébrés continentaux du Crétacé supérieur de Provence (Sud-Est de la France) 600
A complete Carnosaur Skeleton From Zigong, Sichuan- Yangchuanosaurus Hepingensis 四川自贡一完整肉食龙化石-和平永川龙 600
Vertebrate Palaeontology, 5th Edition 500
Fiction e non fiction: storia, teorie e forme 500
热门求助领域 (近24小时)
化学 材料科学 医学 生物 工程类 有机化学 生物化学 物理 纳米技术 计算机科学 内科学 化学工程 复合材料 物理化学 基因 遗传学 催化作用 冶金 量子力学 光电子学
热门帖子
关注 科研通微信公众号,转发送积分 5325617
求助须知:如何正确求助?哪些是违规求助? 4465988
关于积分的说明 13895182
捐赠科研通 4358329
什么是DOI,文献DOI怎么找? 2394019
邀请新用户注册赠送积分活动 1387457
关于科研通互助平台的介绍 1358311