Molecular simulations of imidazolium-based tricyanomethanide ionic liquids using an optimized classical force field
Imidazolium-based ionic liquids (ILs) incorporating the tricyanomethanide ([TCM − ]) anion are studied using an optimized classical force field. These ILs are very promising candidates for use in a wide range of cutting-edge technologies and, to our knowledge, it is the first time that this IL famil...
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| Published in | Physical chemistry chemical physics : PCCP Vol. 18; no. 9; pp. 685 - 686 |
|---|---|
| Main Authors | , , , |
| Format | Journal Article |
| Language | English |
| Published |
England
07.03.2016
|
| Subjects | |
| Online Access | Get full text |
| ISSN | 1463-9076 1463-9084 1463-9084 |
| DOI | 10.1039/c5cp05892a |
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| Abstract | Imidazolium-based ionic liquids (ILs) incorporating the tricyanomethanide ([TCM
−
]) anion are studied using an optimized classical force field. These ILs are very promising candidates for use in a wide range of cutting-edge technologies and, to our knowledge, it is the first time that this IL family is subject to a molecular simulation study with the use of a classical atomistic force field. The [C
4
mim
+
][TCM
−
] ionic liquid at 298.15 K and at atmospheric pressure was used as the basis for force field optimization which primarily involved the determination of the Lennard-Jones parameters of [TCM
-
] and the implementation of three quantum mechanical schemes for the calculation of the partial charge distribution and the identification of the appropriate scaling factor for the reduction of the total ionic charge. The optimized force field was validated by performing simulations of the 1-alkyl-3-methylimidazolium tricyanomethanide ([C
n
mim
+
][TCM
−
],
n
= 2, 4, 6, and 8) IL family at various temperatures. The results for density, self-diffusivity and viscosity are in very good agreement with the available experimental data for all ILs verifying that the force field reliably reproduces the behaviour of the imidazolium-based [TCM
−
] IL family in a wide temperature range. Furthermore, a detailed analysis of the microscopic structure and the complex dynamic behaviour of the ILs under study was performed.
An atomistic force field is optimized to accurately predict the equilibrium and transport properties of technologically important imidazolium-based tricyanomethanide ionic liquids. |
|---|---|
| AbstractList | Imidazolium-based ionic liquids (ILs) incorporating the tricyanomethanide ([TCM(-)]) anion are studied using an optimized classical force field. These ILs are very promising candidates for use in a wide range of cutting-edge technologies and, to our knowledge, it is the first time that this IL family is subject to a molecular simulation study with the use of a classical atomistic force field. The [C4mim(+)][TCM(-)] ionic liquid at 298.15 K and at atmospheric pressure was used as the basis for force field optimization which primarily involved the determination of the Lennard-Jones parameters of [TCM(-)] and the implementation of three quantum mechanical schemes for the calculation of the partial charge distribution and the identification of the appropriate scaling factor for the reduction of the total ionic charge. The optimized force field was validated by performing simulations of the 1-alkyl-3-methylimidazolium tricyanomethanide ([Cnmim(+)][TCM(-)], n = 2, 4, 6, and 8) IL family at various temperatures. The results for density, self-diffusivity and viscosity are in very good agreement with the available experimental data for all ILs verifying that the force field reliably reproduces the behaviour of the imidazolium-based [TCM(-)] IL family in a wide temperature range. Furthermore, a detailed analysis of the microscopic structure and the complex dynamic behaviour of the ILs under study was performed.Imidazolium-based ionic liquids (ILs) incorporating the tricyanomethanide ([TCM(-)]) anion are studied using an optimized classical force field. These ILs are very promising candidates for use in a wide range of cutting-edge technologies and, to our knowledge, it is the first time that this IL family is subject to a molecular simulation study with the use of a classical atomistic force field. The [C4mim(+)][TCM(-)] ionic liquid at 298.15 K and at atmospheric pressure was used as the basis for force field optimization which primarily involved the determination of the Lennard-Jones parameters of [TCM(-)] and the implementation of three quantum mechanical schemes for the calculation of the partial charge distribution and the identification of the appropriate scaling factor for the reduction of the total ionic charge. The optimized force field was validated by performing simulations of the 1-alkyl-3-methylimidazolium tricyanomethanide ([Cnmim(+)][TCM(-)], n = 2, 4, 6, and 8) IL family at various temperatures. The results for density, self-diffusivity and viscosity are in very good agreement with the available experimental data for all ILs verifying that the force field reliably reproduces the behaviour of the imidazolium-based [TCM(-)] IL family in a wide temperature range. Furthermore, a detailed analysis of the microscopic structure and the complex dynamic behaviour of the ILs under study was performed. Imidazolium-based ionic liquids (ILs) incorporating the tricyanomethanide ([TCM − ]) anion are studied using an optimized classical force field. These ILs are very promising candidates for use in a wide range of cutting-edge technologies and, to our knowledge, it is the first time that this IL family is subject to a molecular simulation study with the use of a classical atomistic force field. The [C 4 mim + ][TCM − ] ionic liquid at 298.15 K and at atmospheric pressure was used as the basis for force field optimization which primarily involved the determination of the Lennard-Jones parameters of [TCM - ] and the implementation of three quantum mechanical schemes for the calculation of the partial charge distribution and the identification of the appropriate scaling factor for the reduction of the total ionic charge. The optimized force field was validated by performing simulations of the 1-alkyl-3-methylimidazolium tricyanomethanide ([C n mim + ][TCM − ], n = 2, 4, 6, and 8) IL family at various temperatures. The results for density, self-diffusivity and viscosity are in very good agreement with the available experimental data for all ILs verifying that the force field reliably reproduces the behaviour of the imidazolium-based [TCM − ] IL family in a wide temperature range. Furthermore, a detailed analysis of the microscopic structure and the complex dynamic behaviour of the ILs under study was performed. An atomistic force field is optimized to accurately predict the equilibrium and transport properties of technologically important imidazolium-based tricyanomethanide ionic liquids. Imidazolium-based ionic liquids (ILs) incorporating the tricyanomethanide ([TCM(-)]) anion are studied using an optimized classical force field. These ILs are very promising candidates for use in a wide range of cutting-edge technologies and, to our knowledge, it is the first time that this IL family is subject to a molecular simulation study with the use of a classical atomistic force field. The [C4mim(+)][TCM(-)] ionic liquid at 298.15 K and at atmospheric pressure was used as the basis for force field optimization which primarily involved the determination of the Lennard-Jones parameters of [TCM(-)] and the implementation of three quantum mechanical schemes for the calculation of the partial charge distribution and the identification of the appropriate scaling factor for the reduction of the total ionic charge. The optimized force field was validated by performing simulations of the 1-alkyl-3-methylimidazolium tricyanomethanide ([Cnmim(+)][TCM(-)], n = 2, 4, 6, and 8) IL family at various temperatures. The results for density, self-diffusivity and viscosity are in very good agreement with the available experimental data for all ILs verifying that the force field reliably reproduces the behaviour of the imidazolium-based [TCM(-)] IL family in a wide temperature range. Furthermore, a detailed analysis of the microscopic structure and the complex dynamic behaviour of the ILs under study was performed. Imidazolium-based ionic liquids (ILs) incorporating the tricyanomethanide ([TCM − ]) anion are studied using an optimized classical force field. These ILs are very promising candidates for use in a wide range of cutting-edge technologies and, to our knowledge, it is the first time that this IL family is subject to a molecular simulation study with the use of a classical atomistic force field. The [C 4 mim + ][TCM − ] ionic liquid at 298.15 K and at atmospheric pressure was used as the basis for force field optimization which primarily involved the determination of the Lennard-Jones parameters of [TCM - ] and the implementation of three quantum mechanical schemes for the calculation of the partial charge distribution and the identification of the appropriate scaling factor for the reduction of the total ionic charge. The optimized force field was validated by performing simulations of the 1-alkyl-3-methylimidazolium tricyanomethanide ([C n mim + ][TCM − ], n = 2, 4, 6, and 8) IL family at various temperatures. The results for density, self-diffusivity and viscosity are in very good agreement with the available experimental data for all ILs verifying that the force field reliably reproduces the behaviour of the imidazolium-based [TCM − ] IL family in a wide temperature range. Furthermore, a detailed analysis of the microscopic structure and the complex dynamic behaviour of the ILs under study was performed. Imidazolium-based ionic liquids (ILs) incorporating the tricyanomethanide ([TCM super(-)]) anion are studied using an optimized classical force field. These ILs are very promising candidates for use in a wide range of cutting-edge technologies and, to our knowledge, it is the first time that this IL family is subject to a molecular simulation study with the use of a classical atomistic force field. The [C sub(4)mim super(+)][TCM super(-)] ionic liquid at 298.15 K and at atmospheric pressure was used as the basis for force field optimization which primarily involved the determination of the Lennard-Jones parameters of [TCM super(-)] and the implementation of three quantum mechanical schemes for the calculation of the partial charge distribution and the identification of the appropriate scaling factor for the reduction of the total ionic charge. The optimized force field was validated by performing simulations of the 1-alkyl-3-methylimidazolium tricyanomethanide ([C sub(n)mim super(+)][TCM super(-)], n= 2, 4, 6, and 8) IL family at various temperatures. The results for density, self-diffusivity and viscosity are in very good agreement with the available experimental data for all ILs verifying that the force field reliably reproduces the behaviour of the imidazolium-based [TCM super(-)] IL family in a wide temperature range. Furthermore, a detailed analysis of the microscopic structure and the complex dynamic behaviour of the ILs under study was performed. |
| Author | Vergadou, Niki Androulaki, Eleni Hill, Jörg-Rüdiger Economou, Ioannis G |
| AuthorAffiliation | Scienomics GmbH Texas A&M University at Qatar Molecular Thermodynamics and Modelling of Materials Laboratory National Center for Scientific Research "Demokritos" Chemical Engineering Program Department of Materials Science and Technology University of Crete Institute of Nanoscience and Nanotechnology |
| AuthorAffiliation_xml | – sequence: 0 name: Department of Materials Science and Technology – sequence: 0 name: Chemical Engineering Program – sequence: 0 name: Molecular Thermodynamics and Modelling of Materials Laboratory – sequence: 0 name: Scienomics GmbH – sequence: 0 name: Institute of Nanoscience and Nanotechnology – sequence: 0 name: University of Crete – sequence: 0 name: National Center for Scientific Research "Demokritos" – sequence: 0 name: Texas A&M University at Qatar |
| Author_xml | – sequence: 1 givenname: Niki surname: Vergadou fullname: Vergadou, Niki – sequence: 2 givenname: Eleni surname: Androulaki fullname: Androulaki, Eleni – sequence: 3 givenname: Jörg-Rüdiger surname: Hill fullname: Hill, Jörg-Rüdiger – sequence: 4 givenname: Ioannis G surname: Economou fullname: Economou, Ioannis G |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/26878611$$D View this record in MEDLINE/PubMed |
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| CitedBy_id | crossref_primary_10_1021_acs_jpcb_6b12929 crossref_primary_10_1063_1_4955186 crossref_primary_10_1007_s11249_022_01583_6 crossref_primary_10_1039_C8CP01700J crossref_primary_10_1021_acs_jpcb_6b07233 crossref_primary_10_1021_acs_jpcb_4c08275 crossref_primary_10_1039_C6CP01943A crossref_primary_10_1080_00268976_2019_1666170 crossref_primary_10_1016_j_jct_2018_09_022 crossref_primary_10_1021_acs_jpcb_6b12418 crossref_primary_10_1016_j_fluid_2016_05_030 crossref_primary_10_1016_j_molliq_2020_113971 |
| Cites_doi | 10.1002/chem.200600103 10.1016/j.crci.2005.03.028 10.1021/jp407364e 10.1021/ie303357s 10.1002/chem.201001032 10.1063/1.4884276 10.1002/jcc.540110311 10.1021/jp0267003 10.1021/jp0518299 10.1021/ie100703p 10.1063/1.438955 10.1021/ar700050q 10.1039/b508541a 10.1039/C4CP05550K 10.1021/ma00155a022 10.1021/jp806999y 10.1039/c0cp01971b 10.1021/jp063199w 10.1016/j.fluid.2004.02.003 10.1016/S0009-2614(98)00862-8 10.1021/jp4051287 10.1021/je700205n 10.1021/jp0476545 10.1007/s11249-013-0159-1 10.1021/jp400219b 10.1002/jcc.20289 10.1039/c0cp02778b 10.1080/00268976.2014.906670 10.1002/cphc.201100997 10.1021/jp400315h 10.1103/PhysRevLett.77.3865 10.1039/c3ta00117b 10.1021/jp3037999 10.1063/1.2929848 10.1039/c1cp21379b 10.1103/PhysRev.95.249 10.1021/ja042232u 10.1021/ar700160p 10.1007/s00339-003-2505-x 10.1524/zpch.2007.221.11-12.1647 10.1016/j.jct.2013.05.048 10.1080/00268976.2012.670280 10.1063/1.1635356 10.1063/1.2772268 10.1016/j.colsurfa.2013.07.011 10.1021/jp047619y 10.1039/c2cp23329k 10.1002/andp.19213690304 10.1021/jp056006y 10.1103/PhysRev.136.A405 10.1021/je900632q 10.1007/s002140050269 10.1002/cphc.200800200 10.1021/jp0629036 10.2174/1877946803666131213231602 10.1016/j.jpowsour.2007.10.033 10.1021/jp1004709 10.1063/1.463137 10.1063/1.3643124 10.1021/jp061849q 10.1103/PhysRevLett.79.2827 10.1021/jp056235k 10.1002/anie.200604951 10.1021/jp061593o 10.1039/c1cp22188d 10.1103/PhysRevB.37.785 10.1021/ic201513m 10.1021/ma00149a018 10.1021/jp905220k 10.1039/b921160h 10.1063/1.2191493 10.1063/1.3373178 10.1021/ie800843u |
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| References | Koller (C5CP05892A-(cit56)/*[position()=1]) 2013; 117 C5CP05892A-(cit65)/*[position()=1] Kondo (C5CP05892A-(cit8)/*[position()=1]) 2013; 51 Youngs (C5CP05892A-(cit28)/*[position()=1]) 2008; 9 Schröder (C5CP05892A-(cit45)/*[position()=1]) 2012; 6 Labropoulos (C5CP05892A-(cit13)/*[position()=1]) 2013; 117 Breneman (C5CP05892A-(cit46)/*[position()=1]) 1990; 11 Hardacre (C5CP05892A-(cit39)/*[position()=1]) 2010; 12 Batista (C5CP05892A-(cit33)/*[position()=1]) 2014; 4 Kelkar (C5CP05892A-(cit59)/*[position()=1]) 2008; 47 Roy (C5CP05892A-(cit36)/*[position()=1]) 2010; 114 Cadena (C5CP05892A-(cit57)/*[position()=1]) 2006; 110 Zhao (C5CP05892A-(cit27)/*[position()=1]) 2007; 221 Ewald (C5CP05892A-(cit66)/*[position()=1]) 1921; 369 Marszalek (C5CP05892A-(cit9)/*[position()=1]) 2011; 50 Liu (C5CP05892A-(cit24)/*[position()=1]) 2011; 135 Krishnan (C5CP05892A-(cit53)/*[position()=1]) 1980; 72 Wang (C5CP05892A-(cit74)/*[position()=1]) 2006; 110 Kob (C5CP05892A-(cit80)/*[position()=1]) 1997; 79 Papavassiliou (C5CP05892A-(cit72)/*[position()=1]) Wang (C5CP05892A-(cit6)/*[position()=1]) 2004; 79 Urahata (C5CP05892A-(cit44)/*[position()=1]) 2004; 120 Weigend (C5CP05892A-(cit54)/*[position()=1]) 2005; 7 Królikowski (C5CP05892A-(cit68)/*[position()=1]) 2013; 65 Theodorou (C5CP05892A-(cit63)/*[position()=1]) 1985; 18 Domańska (C5CP05892A-(cit73)/*[position()=1]) 2013; 436 Canongia Lopes (C5CP05892A-(cit76)/*[position()=1]) 2006; 110 Perdew (C5CP05892A-(cit49)/*[position()=1]) 1996; 77 Bhargava (C5CP05892A-(cit23)/*[position()=1]) 2007; 127 Leontyev (C5CP05892A-(cit40)/*[position()=1]) 2011; 13 Bidikoudi (C5CP05892A-(cit10)/*[position()=1]) 2013; 1 Yan (C5CP05892A-(cit17)/*[position()=1]) 2004; 108 Androulaki (C5CP05892A-(cit78)/*[position()=1]) 2014; 112 Chaban (C5CP05892A-(cit29)/*[position()=1]) 2011; 13 Lee (C5CP05892A-(cit47)/*[position()=1]) 1988; 37 Cha (C5CP05892A-(cit12)/*[position()=1]) 2008; 178 Tzialla (C5CP05892A-(cit14)/*[position()=1]) 2013; 117 Flory (C5CP05892A-(cit62)/*[position()=1]) 1969 Castner (C5CP05892A-(cit4)/*[position()=1]) 2010; 132 Weingärtner (C5CP05892A-(cit2)/*[position()=1]) 2008; 47 Androulaki (C5CP05892A-(cit25)/*[position()=1]) 2012; 110 Meindersma (C5CP05892A-(cit7)/*[position()=1]) 2010; 49 Tuckerman (C5CP05892A-(cit67)/*[position()=1]) 1992; 97 Chaban (C5CP05892A-(cit31)/*[position()=1]) 2011; 13 Logotheti (C5CP05892A-(cit34)/*[position()=1]) 2009; 113 Pádua (C5CP05892A-(cit75)/*[position()=1]) 2007; 40 Maginn (C5CP05892A-(cit1)/*[position()=1]) 2009; 21 Borodin (C5CP05892A-(cit16)/*[position()=1]) 2009; 113 Carvalho (C5CP05892A-(cit71)/*[position()=1]) 2010; 55 Weigend (C5CP05892A-(cit51)/*[position()=1]) 1997; 97 Dommert (C5CP05892A-(cit21)/*[position()=1]) 2012; 13 Chaban (C5CP05892A-(cit30)/*[position()=1]) 2011; 13 Morrow (C5CP05892A-(cit22)/*[position()=1]) 2002; 106 Sieffert (C5CP05892A-(cit26)/*[position()=1]) 2006; 110 Van Hove (C5CP05892A-(cit79)/*[position()=1]) 1954; 95 Dai (C5CP05892A-(cit5)/*[position()=1]) 2006; 9 Salanne (C5CP05892A-(cit32)/*[position()=1]) 2015; 17 Cremer (C5CP05892A-(cit38)/*[position()=1]) 2010; 16 Phillips (C5CP05892A-(cit61)/*[position()=1]) 2005; 26 Larriba (C5CP05892A-(cit69)/*[position()=1]) 2013; 52 Rahman (C5CP05892A-(cit42)/*[position()=1]) 1964; 136 Marsh (C5CP05892A-(cit3)/*[position()=1]) 2004; 219 Hunt (C5CP05892A-(cit43)/*[position()=1]) 2006; 12 Wang (C5CP05892A-(cit11)/*[position()=1]) 2005; 127 Kossmann (C5CP05892A-(cit48)/*[position()=1]) 2006; 124 Zhang (C5CP05892A-(cit35)/*[position()=1]) 2012; 116 Cadena (C5CP05892A-(cit60)/*[position()=1]) 2006; 110 Leontyev (C5CP05892A-(cit41)/*[position()=1]) 2014; 141 C5CP05892A-(cit58)/*[position()=1] Romanos (C5CP05892A-(cit15)/*[position()=1]) 2013; 117 Theodorou (C5CP05892A-(cit64)/*[position()=1]) 1986; 19 Borodin (C5CP05892A-(cit18)/*[position()=1]) 2006; 110 Wang (C5CP05892A-(cit77)/*[position()=1]) 2007; 40 Canongia Lopes (C5CP05892A-(cit50)/*[position()=1]) 2004; 108 Schröder (C5CP05892A-(cit20)/*[position()=1]) 2008; 128 Weigend (C5CP05892A-(cit52)/*[position()=1]) 1998; 294 Schröder (C5CP05892A-(cit19)/*[position()=1]) 2012; 14 Gardas (C5CP05892A-(cit70)/*[position()=1]) 2007; 52 Bühl (C5CP05892A-(cit37)/*[position()=1]) 2005; 109 Schulz (C5CP05892A-(cit55)/*[position()=1]) |
| References_xml | – doi: Papavassiliou Fardis – issn: 1969 publication-title: Statistical mechanics of chain molecules doi: Flory – publication-title: Institute of Chemical Reaction Engineering doi: Schulz – volume: 12 start-page: 6762 year: 2006 ident: C5CP05892A-(cit43)/*[position()=1] publication-title: Chem. – Eur. J. doi: 10.1002/chem.200600103 – volume: 9 start-page: 617 year: 2006 ident: C5CP05892A-(cit5)/*[position()=1] publication-title: C. R. Chim. doi: 10.1016/j.crci.2005.03.028 – volume: 117 start-page: 12234 year: 2013 ident: C5CP05892A-(cit15)/*[position()=1] publication-title: J. Phys. Chem. B doi: 10.1021/jp407364e – volume: 52 start-page: 2714 year: 2013 ident: C5CP05892A-(cit69)/*[position()=1] publication-title: Ind. Eng. Chem. Res. doi: 10.1021/ie303357s – volume: 16 start-page: 9018 year: 2010 ident: C5CP05892A-(cit38)/*[position()=1] publication-title: Chem. – Eur. J. doi: 10.1002/chem.201001032 – volume: 141 start-page: 014103 year: 2014 ident: C5CP05892A-(cit41)/*[position()=1] publication-title: J. Chem. Phys. doi: 10.1063/1.4884276 – volume-title: Statistical mechanics of chain molecules year: 1969 ident: C5CP05892A-(cit62)/*[position()=1] – volume: 11 start-page: 361 year: 1990 ident: C5CP05892A-(cit46)/*[position()=1] publication-title: J. Comput. Chem. doi: 10.1002/jcc.540110311 – volume: 106 start-page: 12807 year: 2002 ident: C5CP05892A-(cit22)/*[position()=1] publication-title: J. Phys. Chem. B doi: 10.1021/jp0267003 – volume: 109 start-page: 18591 year: 2005 ident: C5CP05892A-(cit37)/*[position()=1] publication-title: J. Phys. Chem. B doi: 10.1021/jp0518299 – volume: 49 start-page: 7530 year: 2010 ident: C5CP05892A-(cit7)/*[position()=1] publication-title: Ind. Eng. Chem. Res. doi: 10.1021/ie100703p – volume: 72 start-page: 650 year: 1980 ident: C5CP05892A-(cit53)/*[position()=1] publication-title: J. Chem. Phys. doi: 10.1063/1.438955 – volume: 40 start-page: 1087 year: 2007 ident: C5CP05892A-(cit75)/*[position()=1] publication-title: Acc. Chem. Res. doi: 10.1021/ar700050q – volume: 7 start-page: 3297 year: 2005 ident: C5CP05892A-(cit54)/*[position()=1] publication-title: Phys. Chem. Chem. Phys. doi: 10.1039/b508541a – volume: 17 start-page: 14270 year: 2015 ident: C5CP05892A-(cit32)/*[position()=1] publication-title: Phys. Chem. Chem. Phys. doi: 10.1039/C4CP05550K – volume: 19 start-page: 139 year: 1986 ident: C5CP05892A-(cit64)/*[position()=1] publication-title: Macromolecules doi: 10.1021/ma00155a022 – volume: 113 start-page: 7211 year: 2009 ident: C5CP05892A-(cit34)/*[position()=1] publication-title: J. Phys. Chem. B doi: 10.1021/jp806999y – volume: 13 start-page: 2613 year: 2011 ident: C5CP05892A-(cit40)/*[position()=1] publication-title: Phys. Chem. Chem. Phys. doi: 10.1039/c0cp01971b – volume: 110 start-page: 18601 year: 2006 ident: C5CP05892A-(cit74)/*[position()=1] publication-title: J. Phys. Chem. B doi: 10.1021/jp063199w – volume: 219 start-page: 93 year: 2004 ident: C5CP05892A-(cit3)/*[position()=1] publication-title: Fluid Phase Equilib. doi: 10.1016/j.fluid.2004.02.003 – volume: 294 start-page: 143 year: 1998 ident: C5CP05892A-(cit52)/*[position()=1] publication-title: Chem. Phys. Lett. doi: 10.1016/S0009-2614(98)00862-8 – volume: 117 start-page: 18434 year: 2013 ident: C5CP05892A-(cit14)/*[position()=1] publication-title: J. Phys. Chem. C doi: 10.1021/jp4051287 – volume: 52 start-page: 1881 year: 2007 ident: C5CP05892A-(cit70)/*[position()=1] publication-title: J. Chem. Eng. Data doi: 10.1021/je700205n – volume: 108 start-page: 16893 year: 2004 ident: C5CP05892A-(cit50)/*[position()=1] publication-title: J. Phys. Chem. B doi: 10.1021/jp0476545 – volume: 51 start-page: 243 year: 2013 ident: C5CP05892A-(cit8)/*[position()=1] publication-title: Tribol. Lett. doi: 10.1007/s11249-013-0159-1 – volume: 117 start-page: 10114 year: 2013 ident: C5CP05892A-(cit13)/*[position()=1] publication-title: J. Phys. Chem. C doi: 10.1021/jp400219b – volume: 26 start-page: 1781 year: 2005 ident: C5CP05892A-(cit61)/*[position()=1] publication-title: J. Comput. Chem. doi: 10.1002/jcc.20289 – volume: 13 start-page: 7910 year: 2011 ident: C5CP05892A-(cit31)/*[position()=1] publication-title: Phys. Chem. Chem. Phys. doi: 10.1039/c0cp02778b – volume: 112 start-page: 2694 year: 2014 ident: C5CP05892A-(cit78)/*[position()=1] publication-title: Mol. Phys. doi: 10.1080/00268976.2014.906670 – volume: 13 start-page: 1625 year: 2012 ident: C5CP05892A-(cit21)/*[position()=1] publication-title: ChemPhysChem doi: 10.1002/cphc.201100997 – volume: 117 start-page: 8512 year: 2013 ident: C5CP05892A-(cit56)/*[position()=1] publication-title: J. Phys. Chem. B doi: 10.1021/jp400315h – ident: C5CP05892A-(cit65)/*[position()=1] – volume: 77 start-page: 3865 year: 1996 ident: C5CP05892A-(cit49)/*[position()=1] publication-title: Phys. Rev. Lett. doi: 10.1103/PhysRevLett.77.3865 – volume: 6 start-page: 230 year: 2012 ident: C5CP05892A-(cit45)/*[position()=1] publication-title: Bunsenmagazin – volume: 1 start-page: 10474 year: 2013 ident: C5CP05892A-(cit10)/*[position()=1] publication-title: J. Mater. Chem. A doi: 10.1039/c3ta00117b – volume: 116 start-page: 10036 year: 2012 ident: C5CP05892A-(cit35)/*[position()=1] publication-title: J. Phys. Chem. B doi: 10.1021/jp3037999 – volume: 128 start-page: 224503 year: 2008 ident: C5CP05892A-(cit20)/*[position()=1] publication-title: J. Chem. Phys. doi: 10.1063/1.2929848 – volume: 13 start-page: 16055 year: 2011 ident: C5CP05892A-(cit29)/*[position()=1] publication-title: Phys. Chem. Chem. Phys. doi: 10.1039/c1cp21379b – volume: 95 start-page: 249 year: 1954 ident: C5CP05892A-(cit79)/*[position()=1] publication-title: Phys. Rev. doi: 10.1103/PhysRev.95.249 – volume: 127 start-page: 6850 year: 2005 ident: C5CP05892A-(cit11)/*[position()=1] publication-title: J. Am. Chem. Soc. doi: 10.1021/ja042232u – volume: 40 start-page: 1193 year: 2007 ident: C5CP05892A-(cit77)/*[position()=1] publication-title: Acc. Chem. Res. doi: 10.1021/ar700160p – volume: 79 start-page: 73 year: 2004 ident: C5CP05892A-(cit6)/*[position()=1] publication-title: Appl. Phys. A: Mater. Sci. Process. doi: 10.1007/s00339-003-2505-x – volume: 221 start-page: 1647 year: 2007 ident: C5CP05892A-(cit27)/*[position()=1] publication-title: Z. Phys. Chem. doi: 10.1524/zpch.2007.221.11-12.1647 – volume: 65 start-page: 168 year: 2013 ident: C5CP05892A-(cit68)/*[position()=1] publication-title: J. Chem. Thermodyn. doi: 10.1016/j.jct.2013.05.048 – volume: 110 start-page: 1139 year: 2012 ident: C5CP05892A-(cit25)/*[position()=1] publication-title: Mol. Phys. doi: 10.1080/00268976.2012.670280 – volume: 120 start-page: 1855 year: 2004 ident: C5CP05892A-(cit44)/*[position()=1] publication-title: J. Chem. Phys. doi: 10.1063/1.1635356 – volume: 127 start-page: 114510 year: 2007 ident: C5CP05892A-(cit23)/*[position()=1] publication-title: J. Chem. Phys. doi: 10.1063/1.2772268 – ident: C5CP05892A-(cit72)/*[position()=1] – volume: 436 start-page: 504 year: 2013 ident: C5CP05892A-(cit73)/*[position()=1] publication-title: Colloids Surf., A doi: 10.1016/j.colsurfa.2013.07.011 – volume: 21 start-page: 373101 year: 2009 ident: C5CP05892A-(cit1)/*[position()=1] publication-title: J. Phys.: Condens. Matter – volume: 108 start-page: 11877 year: 2004 ident: C5CP05892A-(cit17)/*[position()=1] publication-title: J. Phys. Chem. B doi: 10.1021/jp047619y – volume: 14 start-page: 3089 year: 2012 ident: C5CP05892A-(cit19)/*[position()=1] publication-title: Phys. Chem. Chem. Phys. doi: 10.1039/c2cp23329k – ident: C5CP05892A-(cit58)/*[position()=1] – volume: 369 start-page: 253 year: 1921 ident: C5CP05892A-(cit66)/*[position()=1] publication-title: Ann. Phys. doi: 10.1002/andp.19213690304 – volume: 110 start-page: 3330 year: 2006 ident: C5CP05892A-(cit76)/*[position()=1] publication-title: J. Phys. Chem. B doi: 10.1021/jp056006y – volume: 136 start-page: A405 year: 1964 ident: C5CP05892A-(cit42)/*[position()=1] publication-title: Phys. Rev. doi: 10.1103/PhysRev.136.A405 – volume: 55 start-page: 645 year: 2010 ident: C5CP05892A-(cit71)/*[position()=1] publication-title: J. Chem. Eng. Data doi: 10.1021/je900632q – volume: 97 start-page: 331 year: 1997 ident: C5CP05892A-(cit51)/*[position()=1] publication-title: Theor. Chem. Acc. doi: 10.1007/s002140050269 – volume: 9 start-page: 1548 year: 2008 ident: C5CP05892A-(cit28)/*[position()=1] publication-title: ChemPhysChem doi: 10.1002/cphc.200800200 – volume: 110 start-page: 18026 year: 2006 ident: C5CP05892A-(cit57)/*[position()=1] publication-title: J. Phys. Chem. B doi: 10.1021/jp0629036 – volume: 4 start-page: 151 year: 2014 ident: C5CP05892A-(cit33)/*[position()=1] publication-title: Curr. Phys. Chem. doi: 10.2174/1877946803666131213231602 – volume: 178 start-page: 779 year: 2008 ident: C5CP05892A-(cit12)/*[position()=1] publication-title: J. Power Sources doi: 10.1016/j.jpowsour.2007.10.033 – volume: 114 start-page: 8410 year: 2010 ident: C5CP05892A-(cit36)/*[position()=1] publication-title: J. Phys. Chem. B doi: 10.1021/jp1004709 – volume: 97 start-page: 1990 year: 1992 ident: C5CP05892A-(cit67)/*[position()=1] publication-title: J. Chem. Phys. doi: 10.1063/1.463137 – volume: 135 start-page: 124507 year: 2011 ident: C5CP05892A-(cit24)/*[position()=1] publication-title: J. Chem. Phys. doi: 10.1063/1.3643124 – volume: 110 start-page: 13076 year: 2006 ident: C5CP05892A-(cit26)/*[position()=1] publication-title: J. Phys. Chem. B doi: 10.1021/jp061849q – volume: 79 start-page: 2827 year: 1997 ident: C5CP05892A-(cit80)/*[position()=1] publication-title: Phys. Rev. Lett. doi: 10.1103/PhysRevLett.79.2827 – volume: 110 start-page: 2821 year: 2006 ident: C5CP05892A-(cit60)/*[position()=1] publication-title: J. Phys. Chem. B doi: 10.1021/jp056235k – volume: 47 start-page: 654 year: 2008 ident: C5CP05892A-(cit2)/*[position()=1] publication-title: Angew. Chem., Int. Ed. doi: 10.1002/anie.200604951 – volume: 110 start-page: 11481 year: 2006 ident: C5CP05892A-(cit18)/*[position()=1] publication-title: J. Phys. Chem. B doi: 10.1021/jp061593o – volume: 13 start-page: 19345 year: 2011 ident: C5CP05892A-(cit30)/*[position()=1] publication-title: Phys. Chem. Chem. Phys. doi: 10.1039/c1cp22188d – volume: 37 start-page: 785 year: 1988 ident: C5CP05892A-(cit47)/*[position()=1] publication-title: Phys. Rev. B: Condens. Matter Mater. Phys. doi: 10.1103/PhysRevB.37.785 – volume: 50 start-page: 11561 year: 2011 ident: C5CP05892A-(cit9)/*[position()=1] publication-title: Inorg. Chem. doi: 10.1021/ic201513m – volume: 18 start-page: 1467 year: 1985 ident: C5CP05892A-(cit63)/*[position()=1] publication-title: Macromolecules doi: 10.1021/ma00149a018 – volume: 113 start-page: 11463 year: 2009 ident: C5CP05892A-(cit16)/*[position()=1] publication-title: J. Phys. Chem. B doi: 10.1021/jp905220k – volume: 12 start-page: 1842 year: 2010 ident: C5CP05892A-(cit39)/*[position()=1] publication-title: Phys. Chem. Chem. Phys. doi: 10.1039/b921160h – volume: 124 start-page: 174506 year: 2006 ident: C5CP05892A-(cit48)/*[position()=1] publication-title: J. Chem. Phys. doi: 10.1063/1.2191493 – volume: 132 start-page: 120901 year: 2010 ident: C5CP05892A-(cit4)/*[position()=1] publication-title: J. Chem. Phys. doi: 10.1063/1.3373178 – volume: 47 start-page: 9115 year: 2008 ident: C5CP05892A-(cit59)/*[position()=1] publication-title: Ind. Eng. Chem. Res. doi: 10.1021/ie800843u – volume-title: Institute of Chemical Reaction Engineering ident: C5CP05892A-(cit55)/*[position()=1] |
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| Snippet | Imidazolium-based ionic liquids (ILs) incorporating the tricyanomethanide ([TCM
−
]) anion are studied using an optimized classical force field. These ILs are... Imidazolium-based ionic liquids (ILs) incorporating the tricyanomethanide ([TCM(-)]) anion are studied using an optimized classical force field. These ILs are... Imidazolium-based ionic liquids (ILs) incorporating the tricyanomethanide ([TCM super(-)]) anion are studied using an optimized classical force field. These... |
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| SubjectTerms | Anions Atmospheric pressure Charge Charge distribution Density Ionic liquids Reduction Simulation |
| Title | Molecular simulations of imidazolium-based tricyanomethanide ionic liquids using an optimized classical force field |
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