Development of OPLS-AA Force Field Parameters for 68 Unique Ionic Liquids

Somisetti V. Sambasivarao; Orlando Acevedo

doi:10.1021/ct900009a

journal article Mar 12, 2009

Development of OPLS-AA Force Field Parameters for 68 Unique Ionic Liquids

Somisetti V. Sambasivarao Orlando Acevedo

Journal of Chemical Theory and Computation Vol. 5 No. 4 pp. 1038-1050 · American Chemical Society (ACS)

View at Publisher Save 10.1021/ct900009a

Topics

No keywords indexed for this article. Browse by subject →

References

111

[1]

Weingaertner H. Angew. Chem., Int. Ed. (2008) 10.1002/anie.200604951

[2]

Ionic Liquids—An Overview

Stewart A. Forsyth, Jennifer M. Pringle, Douglas R. MacFarlane

Australian Journal of Chemistry 2004 10.1071/ch03231

[3]

Welton T. Chem. Rev. (1999) 10.1021/cr980032t

[4]

Seddon K. R. J. Chem. Tech. Biotechnol. (1997) 10.1002/(sici)1097-4660(199704)68:4<351::aid-jctb613>3.0.co;2-4

[5]

Bonhote P. Inorg. Chem. (1996) 10.1021/ic951325x

[6]

Iwata K. Acc. Chem. Res. (2007) 10.1021/ar700074c

[7]

Castner E. W. Acc. Chem. Res. (2007) 10.1021/ar700169g

[8]

Hardacre C. Acc. Chem. Res. (2007) 10.1021/ar700068x

[9]

Hardacre C. J. Chem. Phys. (2003) 10.1063/1.1523917

[10]

MacFarlane D. R. Acc. Chem. Res. (2007) 10.1021/ar7000952

[11]

Tsuda T. Electrochem. Soc. Interface (2007) 10.1149/2.f05071if

[12]

Silvester D. S. Z. Phys. Chem. (2006) 10.1524/zpch.2006.220.10.1247

[13]

Han X. Acc. Chem. Res. (2007) 10.1021/ar700044y

[14]

Visser A. E. Chem. Commun. (2001) 10.1039/b008041l

[15]

Huddleston J. G. Chem. Commun. (1998) 10.1039/a803999b

[16]

Pârvulescu V. I. Chem. Rev. (2007) 10.1021/cr050948h

[17]

van Rantwijk F. Chem. Rev. (2007) 10.1021/cr050946x

[18]

Welton T. Coord. Chem. Rev. (2004) 10.1016/j.ccr.2004.04.015

[19]

Wasserscheid P. Angew. Chem., Int. Ed. (2000) 10.1002/1521-3773(20001103)39:21<3772::aid-anie3772>3.0.co;2-5

[20]

Sheldon R. Chem. Commun. (2001) 10.1039/b107270f

[21]

Haumann M. Chem. Rev. (2008) 10.1021/cr078374z

[22]

Zhang Z. C. Adv. Catal. (2006) 10.1016/s0360-0564(05)49003-3

[23]

Smiglak M. Acc. Chem. Res. (2007) 10.1021/ar7001304

[24]

Lodge T. P. Science (2008) 10.1126/science.1159652

[25]

Binnemans K. Chem. Rev. (2007) 10.1021/cr050979c

[26]

Ranke J. Chem. Rev. (2007) 10.1021/cr050942s

[27]

Docherty K. M. Green Chem. (2005) 10.1039/b419172b

[28]

Stolte S. Green Chem. (2006) 10.1039/b602161a

[29]

Wells A. S. Org. Process Res. Dev. (2006) 10.1021/op060048i

[30]

Gathergood N. Green Chem. (2004) 10.1039/b315270g

[31]

Nockemann P. J. Phys. Chem. B (2007) 10.1021/jp068446a

[32]

Gathergood N. Green Chem. (2006) 10.1039/b516206h

[33]

Room Temperature Ionic Liquids from 20 Natural Amino Acids

Kenta Fukumoto, Masahiro Yoshizawa, Hiroyuki Ohno

Journal of the American Chemical Society 2005 10.1021/ja043451i

[34]

Pernak J. Eur. J. Org. Chem. (2005) 10.1002/ejoc.200400658

[35]

Lynden-Bell R. M. Acc. Chem. Res. (2007) 10.1021/ar700065s

[36]

Pádua A. A. H. Acc. Chem. Res. (2007) 10.1021/ar700050q

[37]

Wang Y. Acc. Chem. Res. (2007) 10.1021/ar700160p

[38]

Cadena C. J. Phys. Chem. B (2006) 10.1021/jp056235k

[39]

Hunt P. A. Mol. Simul. (2006) 10.1080/08927020500486627

[40]

Canongia Lopes J. N. J. Phys. Chem. B (2004) 10.1021/jp0476545

[41]

Liu Z. J. Phys. Chem. B (2004) 10.1021/jp048369o

[42]

Morrow T. I. Fluid Phase Equilib. (2004) 10.1016/j.fluid.2003.08.020

[43]

de Andrade J. J. Phys. Chem. B (2002) 10.1021/jp014229s

[44]

Canongia Lopes J. N. J. Phys. Chem. B (2006) 10.1021/jp063901o

[45]

Canongia Lopes J. N. J. Phys. Chem. B (2004) 10.1021/jp0362133

[46]

de Andrade J. J. Phys. Chem. B (2002) 10.1021/jp0216629

[47]

Acevedo O. J. Chem. Theory Comput. (2007) 10.1021/ct6002753

[48]

All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins

A. D. Mackerell, D. Bashford, M. Bellott et al.

The Journal of Physical Chemistry B 1998 10.1021/jp973084f

[49]

A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

Wendy D. Cornell, Piotr Cieplak, Christopher I. Bayly et al.

Journal of the American Chemical Society 1995 10.1021/ja00124a002

[50]

Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids

William L. Jorgensen, David S. Maxwell, Julian Tirado-Rives

Journal of the American Chemical Society 1996 10.1021/ja9621760

Showing 50 of 111 references

Cited By

565

Strain-mediated solvation structure modulation governing ion selectivity in Zn(OTf)2 /PAM hydrogel electrolytes

Shuang Luo, Xinyao Ma · 2026

Chemical Engineering Journal

Curvature‐Tuned Friction at Electrified Ionic Liquid Interfaces

Wei Song, Qianlu Zheng · 2026

Advanced Functional Materials

Identifying High Ionic Conductivity Compositions of Ionic Liquid Electrolytes Using Features of the Solvation Environment

Amey Thorat, Ashutosh Kumar Verma · 2025

Journal of Chemical Theory and Comp...

Predicting Ionic Conductivity of Imidazolium-Based Ionic Liquid Mixtures Using Quantum-Mechanically Derived Partial Charges in the Condensed Phase

Ashutosh Kumar Verma, Amey S. Thorat · 2025

The Journal of Physical Chemistry B

Highly Reversible Intercalation of Calcium Ions in Layered Vanadium Compounds Enabled by Acetonitrile–Water Hybrid Electrolyte

Xiaolu Qin, Xu Zhao · 2023

ACS Nano

High entropy liquid electrolytes for lithium batteries

Qidi Wang, Chenglong Zhao · 2023

Nature Communications

Insight into the influence of ether and ester electrolytes on the sodium-ion transportation kinetics for hard carbon

Xiuping Yin, Zhaomin Wang · 2023

Nano Research

Rational solvent molecule tuning for high-performance lithium metal battery electrolytes

Zhiao Yu, Paul E. Rudnicki · 2022

Nature Energy

A Refined All-Atom Potential for Imidazolium-Based Room Temperature Ionic Liquids: Acetate, Dicyanamide, and Thiocyanate Anions

Anirban Mondal, Sundaram Balasubramanian · 2015

The Journal of Physical Chemistry B

Computation of methodology-independent single-ion solvation properties from molecular simulations. IV. Optimized Lennard-Jones interaction parameter sets for the alkali and halide ions in water

Maria M. Reif, Philippe H. Hünenberger · 2011

The Journal of Chemical Physics

Metrics

565

Citations

111

References

Details

Published: Mar 12, 2009
Vol/Issue: 5(4)
Pages: 1038-1050
License: View

Authors

S

Somisetti V. Sambasivarao

Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849

O

Orlando Acevedo

Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849

Cite This Article

Somisetti V. Sambasivarao, Orlando Acevedo (2009). Development of OPLS-AA Force Field Parameters for 68 Unique Ionic Liquids. Journal of Chemical Theory and Computation, 5(4), 1038-1050. https://doi.org/10.1021/ct900009a

Development of OPLS-AA Force Field Parameters for 68 Unique Ionic Liquids

You May Also Like