亲爱的研友该休息了!由于当前在线用户较少,发布求助请尽量完整地填写文献信息,科研通机器人24小时在线,伴您度过漫漫科研夜!身体可是革命的本钱,早点休息,好梦!

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.

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
沧澜火焰发布了新的文献求助10
2秒前
2秒前
5秒前
可乐666完成签到,获得积分10
5秒前
Ansels完成签到,获得积分10
6秒前
9秒前
9秒前
冰激凌完成签到,获得积分10
10秒前
orixero应助Tine采纳,获得10
12秒前
U87完成签到,获得积分10
13秒前
科研通AI2S应助科研通管家采纳,获得10
14秒前
冷艳的土豆完成签到,获得积分10
14秒前
朴素若枫完成签到,获得积分10
15秒前
22秒前
木香007发布了新的文献求助10
27秒前
沧澜火焰关注了科研通微信公众号
29秒前
cindyxym完成签到,获得积分10
34秒前
35秒前
37秒前
fgh发布了新的文献求助10
38秒前
林狗完成签到 ,获得积分10
40秒前
Jasper应助StonesKing采纳,获得10
40秒前
44秒前
46秒前
李健的小迷弟应助小智采纳,获得10
48秒前
超级如风完成签到 ,获得积分10
50秒前
阳光大山完成签到 ,获得积分10
51秒前
YYL完成签到 ,获得积分10
59秒前
边雨完成签到 ,获得积分10
1分钟前
奈思完成签到 ,获得积分10
1分钟前
1分钟前
知返完成签到 ,获得积分10
1分钟前
Lucas应助Ferry采纳,获得10
1分钟前
小智发布了新的文献求助10
1分钟前
1分钟前
123完成签到,获得积分10
1分钟前
科研通AI2S应助tgg采纳,获得10
1分钟前
科研通AI6应助tgg采纳,获得10
1分钟前
Owen应助lijiawei采纳,获得10
1分钟前
电量过低完成签到 ,获得积分10
1分钟前
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
Theoretical modelling of unbonded flexible pipe cross-sections 2000
List of 1,091 Public Pension Profiles by Region 1581
Encyclopedia of Agriculture and Food Systems Third Edition 1500
Specialist Periodical Reports - Organometallic Chemistry Organometallic Chemistry: Volume 46 1000
Current Trends in Drug Discovery, Development and Delivery (CTD4-2022) 800
The Scope of Slavic Aspect 600
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 5528819
求助须知:如何正确求助?哪些是违规求助? 4618220
关于积分的说明 14562213
捐赠科研通 4557102
什么是DOI,文献DOI怎么找? 2497344
邀请新用户注册赠送积分活动 1477584
关于科研通互助平台的介绍 1448888