메뉴 건너뛰기




Volumn 117, Issue 35, 2013, Pages 10250-10260

Molecular dynamic simulations and vibrational analysis of an ionic liquid analogue

Author keywords

[No Author keywords available]

Indexed keywords

ATOMISTIC INTERACTIONS; ATOMISTIC MOLECULAR DYNAMICS SIMULATIONS; DEEP EUTECTIC SOLVENTS; EXPERIMENTAL VALUES; HYDROGEN-BOND INTERACTIONS; MOLECULAR SIMULATIONS; RADIAL DISTRIBUTION FUNCTIONS; VIBRATIONAL ANALYSIS;

EID: 84883733852     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp404619x     Document Type: Article
Times cited : (207)

References (73)
  • 1
    • 77950322676 scopus 로고    scopus 로고
    • New Frontiers in Materials Science Opened by Ionic Liquids
    • Torimoto, T.; Tsuda, T.; Okazaki, K.; Kuwabata, S. New Frontiers in Materials Science Opened by Ionic Liquids Adv. Mater. 2010, 22, 1196-1221
    • (2010) Adv. Mater. , vol.22 , pp. 1196-1221
    • Torimoto, T.1    Tsuda, T.2    Okazaki, K.3    Kuwabata, S.4
  • 3
    • 84867858485 scopus 로고    scopus 로고
    • Low Melting Mixtures in Organic Synthesis - An Alternative to Ionic Liquids?
    • Ruß, C.; König, B. Low Melting Mixtures in Organic Synthesis-an Alternative to Ionic Liquids? Green Chem. 2012, 14, 2969-2982
    • (2012) Green Chem. , vol.14 , pp. 2969-2982
    • Ruß, C.1    König, B.2
  • 5
    • 84862901500 scopus 로고    scopus 로고
    • Deep-Eutectic Solvents Playing Multiple Roles in the Synthesis of Polymers and Related Materials
    • Carriazo, D.; Serrano, M. C.; Gutiérrez, M. C.; Ferrer, M. L.; Del Monte, F. Deep-Eutectic Solvents Playing Multiple Roles in the Synthesis of Polymers and Related Materials Chem. Soc. Rev. 2012, 41, 4996-5014
    • (2012) Chem. Soc. Rev. , vol.41 , pp. 4996-5014
    • Carriazo, D.1    Serrano, M.C.2    Gutiérrez, M.C.3    Ferrer, M.L.4    Del Monte, F.5
  • 6
    • 84860456856 scopus 로고    scopus 로고
    • Ether- and Alcohol-Functionalized Task-Specific Ionic Liquids: Attractive Properties and Applications
    • Tang, S.; Baker, G. A.; Zhao, H. Ether- and Alcohol-Functionalized Task-Specific Ionic Liquids: Attractive Properties and Applications Chem. Soc. Rev. 2012, 41, 4030-4066
    • (2012) Chem. Soc. Rev. , vol.41 , pp. 4030-4066
    • Tang, S.1    Baker, G.A.2    Zhao, H.3
  • 8
    • 33646530070 scopus 로고    scopus 로고
    • Voltammetric and Impedance Studies of the Electropolishing of Type 316 Stainless Steel in a Choline Chloride Based Ionic Liquid
    • Abbott, A. P.; Capper, G.; McKenzie, K. J.; Ryder, K. S. Voltammetric and Impedance Studies of the Electropolishing of Type 316 Stainless Steel in a Choline Chloride Based Ionic Liquid Electrochim. Acta 2006, 51, 4420-4425
    • (2006) Electrochim. Acta , vol.51 , pp. 4420-4425
    • Abbott, A.P.1    Capper, G.2    McKenzie, K.J.3    Ryder, K.S.4
  • 9
    • 25144463918 scopus 로고    scopus 로고
    • Selective Extraction of Metals from Mixed Oxide Matrixes Using Choline-Based Ionic Liquids
    • Abbott, A. P.; Capper, G.; Davies, D. L.; Rasheed, R. K.; Shikotra, P. Selective Extraction of Metals from Mixed Oxide Matrixes Using Choline-Based Ionic Liquids Inorg. Chem. 2005, 44, 6497-6499
    • (2005) Inorg. Chem. , vol.44 , pp. 6497-6499
    • Abbott, A.P.1    Capper, G.2    Davies, D.L.3    Rasheed, R.K.4    Shikotra, P.5
  • 10
    • 80051585686 scopus 로고    scopus 로고
    • Environmentally Benign and Energy Efficient Methodology for Condensation: An Interesting Facet to the Classical Perkin Reaction
    • Pawar, P. M.; Jarag, K. J.; Shankarling, G. S. Environmentally Benign and Energy Efficient Methodology for Condensation: An Interesting Facet to the Classical Perkin Reaction Green Chem. 2011, 13, 2130-2134
    • (2011) Green Chem. , vol.13 , pp. 2130-2134
    • Pawar, P.M.1    Jarag, K.J.2    Shankarling, G.S.3
  • 11
    • 77949408165 scopus 로고    scopus 로고
    • Halogenation Reactions in Biodegradable Solvent: Efficient Bromination of Substituted 1-Aminoanthra-9,10-quinone in Deep Eutectic Solvent (Choline Chloride: Urea)
    • Phadtare, S. B.; Shankarling, G. S. Halogenation Reactions in Biodegradable Solvent: Efficient Bromination of Substituted 1-Aminoanthra-9,10- quinone in Deep Eutectic Solvent (Choline Chloride: Urea) Green Chem. 2010, 12, 458-462
    • (2010) Green Chem. , vol.12 , pp. 458-462
    • Phadtare, S.B.1    Shankarling, G.S.2
  • 12
    • 77950259989 scopus 로고    scopus 로고
    • Synthesis of Diphenylamine-Based Novel Fluorescent Styryl Colorants by Knoevenagel Condensation Using a Conventional Method, Biocatalyst, and Deep Eutectic Solvent
    • Sonawane, Y. A.; Phadtare, S. B.; Borse, B. N.; Jagtap, A. R.; Shankarling, G. S. Synthesis of Diphenylamine-Based Novel Fluorescent Styryl Colorants by Knoevenagel Condensation Using a Conventional Method, Biocatalyst, and Deep Eutectic Solvent Org. Lett. 2010, 12, 1456-1459
    • (2010) Org. Lett. , vol.12 , pp. 1456-1459
    • Sonawane, Y.A.1    Phadtare, S.B.2    Borse, B.N.3    Jagtap, A.R.4    Shankarling, G.S.5
  • 14
    • 34547394879 scopus 로고    scopus 로고
    • Extraction of Glycerol from Biodiesel into a Eutectic Based Ionic Liquid
    • Abbott, A. P.; Cullis, P. M.; Gibson, M. J.; Harris, R. C.; Raven, E. Extraction of Glycerol from Biodiesel into a Eutectic Based Ionic Liquid Green Chem. 2007, 9, 868-872
    • (2007) Green Chem. , vol.9 , pp. 868-872
    • Abbott, A.P.1    Cullis, P.M.2    Gibson, M.J.3    Harris, R.C.4    Raven, E.5
  • 15
    • 84859138437 scopus 로고    scopus 로고
    • Novel Choline-Chloride-Based Deep-Eutectic-Solvents with Renewable Hydrogen Bond Donors: Levulinic Acid and Sugar-Based Polyols
    • Maugeri, Z.; Domínguez de María, P. Novel Choline-Chloride-Based Deep-Eutectic-Solvents with Renewable Hydrogen Bond Donors: Levulinic Acid and Sugar-Based Polyols RSC Adv. 2012, 2, 421-425
    • (2012) RSC Adv. , vol.2 , pp. 421-425
    • Maugeri, Z.1    Domínguez De María, P.2
  • 16
    • 82655183561 scopus 로고    scopus 로고
    • Molecular Motion and Ion Diffusion in Choline Chloride Based Deep Eutectic Solvents Studied by 1H Pulsed Field Gradient NMR Spectroscopy
    • D'Agostino, C.; Harris, R. C.; Abbott, A. P.; Gladden, L. F.; Mantle, M. D. Molecular Motion and Ion Diffusion in Choline Chloride Based Deep Eutectic Solvents Studied by 1H Pulsed Field Gradient NMR Spectroscopy Phys. Chem. Chem. Phys. 2011, 13, 21383-21391
    • (2011) Phys. Chem. Chem. Phys. , vol.13 , pp. 21383-21391
    • D'Agostino, C.1    Harris, R.C.2    Abbott, A.P.3    Gladden, L.F.4    Mantle, M.D.5
  • 17
    • 84862791813 scopus 로고    scopus 로고
    • Densities and Refractive Indices of the Deep Eutectic Solvents (Choline Chloride+Ethylene Glycol or Glycerol) and Their Aqueous Mixtures at the Temperature Ranging from 298.15 to 333.15 K
    • Leron, R. B.; Soriano, A. N.; Li, M.-H. Densities and Refractive Indices of the Deep Eutectic Solvents (Choline Chloride+Ethylene Glycol or Glycerol) and Their Aqueous Mixtures at the Temperature Ranging from 298.15 to 333.15 K J. Taiwan Inst. Chem. Eng. 2012, 43, 551-557
    • (2012) J. Taiwan Inst. Chem. Eng. , vol.43 , pp. 551-557
    • Leron, R.B.1    Soriano, A.N.2    Li, M.-H.3
  • 18
    • 84863716571 scopus 로고    scopus 로고
    • High-Pressure Density Measurements for Choline Chloride: Urea Deep Eutectic Solvent and Its Aqueous Mixtures at T = (298.15 to 323.15) K and Up to 50 MPa
    • Leron, R. B.; Li, M. High-Pressure Density Measurements for Choline Chloride: Urea Deep Eutectic Solvent and Its Aqueous Mixtures at T = (298.15 to 323.15) K and Up to 50 MPa J. Chem. Thermodyn. 2012, 54, 293-301
    • (2012) J. Chem. Thermodyn. , vol.54 , pp. 293-301
    • Leron, R.B.1    Li, M.2
  • 19
    • 3242742075 scopus 로고    scopus 로고
    • Deep Eutectic Solvents Formed between Choline Chloride and Carboxylic Acids: Versatile Alternatives to Ionic Liquids
    • Abbott, A. P.; Boothby, D.; Capper, G.; Davies, D. L.; Rasheed, R. K. Deep Eutectic Solvents Formed Between Choline Chloride and Carboxylic Acids: Versatile Alternatives to Ionic Liquids J. Am. Chem. Soc. 2004, 126, 9142-9147
    • (2004) J. Am. Chem. Soc. , vol.126 , pp. 9142-9147
    • Abbott, A.P.1    Boothby, D.2    Capper, G.3    Davies, D.L.4    Rasheed, R.K.5
  • 20
    • 34249743074 scopus 로고    scopus 로고
    • Application of Hole Theory to Define Ionic Liquids by Their Transport Properties
    • Abbott, A. P.; Harris, R. C.; Ryder, K. S. Application of Hole Theory to Define Ionic Liquids by Their Transport Properties J. Phys. Chem. B 2007, 111, 4910-4913
    • (2007) J. Phys. Chem. B , vol.111 , pp. 4910-4913
    • Abbott, A.P.1    Harris, R.C.2    Ryder, K.S.3
  • 21
    • 70349592987 scopus 로고    scopus 로고
    • Molecular Simulation of Ionic Liquids: Current Status and Future Opportunities
    • Maginn, E. J. Molecular Simulation of Ionic Liquids: Current Status and Future Opportunities J. Phys.: Condens. Matter 2009, 21, 373101/1-373101/17
    • (2009) J. Phys.: Condens. Matter , vol.21 , pp. 3731011-37310117
    • Maginn, E.J.1
  • 22
    • 84856843572 scopus 로고    scopus 로고
    • Comparing Reduced Partial Charge Models with Polarizable Simulations of Ionic Liquids
    • Schröder, C. Comparing Reduced Partial Charge Models with Polarizable Simulations of Ionic Liquids Phys. Chem. Chem. Phys. 2012, 14, 3089-3102
    • (2012) Phys. Chem. Chem. Phys. , vol.14 , pp. 3089-3102
    • Schröder, C.1
  • 23
    • 84863012247 scopus 로고    scopus 로고
    • Understanding Structures and Hydrogen Bonds of Ionic Liquids at Electronic Level
    • Dong, K.; Song, Y.; Liu, X.; Cheng, W.; Yao, X.; Zhang, S. Understanding Structures and Hydrogen Bonds of Ionic Liquids at Electronic Level J. Phys. Chem. B 2011, 116, 1007-1017
    • (2011) J. Phys. Chem. B , vol.116 , pp. 1007-1017
    • Dong, K.1    Song, Y.2    Liu, X.3    Cheng, W.4    Yao, X.5    Zhang, S.6
  • 24
    • 84861065538 scopus 로고    scopus 로고
    • Force Fields for Studying the Structure and Dynamics of Ionic Liquids: A Critical Review of Recent Developments
    • Dommert, F.; Wendler, K.; Berger, R.; Delle Site, L.; Holm, C. Force Fields for Studying the Structure and Dynamics of Ionic Liquids: A Critical Review of Recent Developments ChemPhysChem 2012, 13, 1625-1637
    • (2012) ChemPhysChem , vol.13 , pp. 1625-1637
    • Dommert, F.1    Wendler, K.2    Berger, R.3    Delle Site, L.4    Holm, C.5
  • 25
    • 84255214323 scopus 로고    scopus 로고
    • How Hydrogen Bonds Influence the Mobility of Imidazolium-Based Ionic Liquids. A Combined Theoretical and Experimental Study of 1- n -Butyl-3-methylimidazolium Bromide
    • Kohagen, M.; Brehm, M.; Lingscheid, Y.; Giernoth, R.; Sangoro, J.; Kremer, F.; Naumov, S.; Iacob, C.; Kärger, J.; Valiullin, R. How Hydrogen Bonds Influence the Mobility of Imidazolium-Based Ionic Liquids. A Combined Theoretical and Experimental Study of 1- n -Butyl-3-methylimidazolium Bromide J. Phys. Chem. B 2011, 115, 15280-15288
    • (2011) J. Phys. Chem. B , vol.115 , pp. 15280-15288
    • Kohagen, M.1    Brehm, M.2    Lingscheid, Y.3    Giernoth, R.4    Sangoro, J.5    Kremer, F.6    Naumov, S.7    Iacob, C.8    Kärger, J.9    Valiullin, R.10
  • 26
    • 84872056445 scopus 로고    scopus 로고
    • Assessment of Atomic Partial Charge Schemes for Polarisation and Charge Transfer Effects in Ionic Liquids
    • Rigby, J.; Izgorodina, E. I. Assessment of Atomic Partial Charge Schemes for Polarisation and Charge Transfer Effects in Ionic Liquids Phys. Chem. Chem. Phys. 2013, 15, 1632-1646
    • (2013) Phys. Chem. Chem. Phys. , vol.15 , pp. 1632-1646
    • Rigby, J.1    Izgorodina, E.I.2
  • 27
    • 84859141800 scopus 로고    scopus 로고
    • Adsorption Complexes of Copper and Copper Oxide in the Deep Eutectic Solvent 2:1 Urea-Choline Chloride
    • Rimsza, J. M.; Corrales, L. R. Adsorption Complexes of Copper and Copper Oxide in the Deep Eutectic Solvent 2:1 Urea-Choline Chloride Comput. Theor. Chem. 2012, 987, 57-61
    • (2012) Comput. Theor. Chem. , vol.987 , pp. 57-61
    • Rimsza, J.M.1    Corrales, L.R.2
  • 28
    • 84878752041 scopus 로고    scopus 로고
    • Theoretical Study on the Structures and Properties of Mixtures of Urea and Choline Chloride
    • Sun, H.; Li, Y.; Wu, X.; Li, G. Theoretical Study on the Structures and Properties of Mixtures of Urea and Choline Chloride J. Mol. Model. 2013, 19, 2433-2441
    • (2013) J. Mol. Model. , vol.19 , pp. 2433-2441
    • Sun, H.1    Li, Y.2    Wu, X.3    Li, G.4
  • 29
    • 84862777787 scopus 로고    scopus 로고
    • Structure and Electrochemical Behavior of Ionic Liquid Analogue Based on Choline Chloride and Urea
    • Yue, D.; Jia, Y.; Yao, Y.; Sun, J.; Jing, Y. Structure and Electrochemical Behavior of Ionic Liquid Analogue Based on Choline Chloride and Urea Electrochim. Acta 2012, 65, 30-36
    • (2012) Electrochim. Acta , vol.65 , pp. 30-36
    • Yue, D.1    Jia, Y.2    Yao, Y.3    Sun, J.4    Jing, Y.5
  • 33
    • 79959999377 scopus 로고    scopus 로고
    • R.E.D. Server: A Web Service for Deriving RESP and ESP Charges and Building Force Field Libraries for New Molecules and Molecular Fragments
    • Vanquelef, E.; Simon, S.; Marquant, G.; Garcia, E.; Klimerak, G.; Delepine, J. C.; Cieplak, P.; Dupradeau, F.-Y. R.E.D. Server: A Web Service for Deriving RESP and ESP Charges and Building Force Field Libraries for New Molecules and Molecular Fragments Nucleic Acids Res. 2011, 39, W511-W517
    • (2011) Nucleic Acids Res. , vol.39
    • Vanquelef, E.1    Simon, S.2    Marquant, G.3    Garcia, E.4    Klimerak, G.5    Delepine, J.C.6    Cieplak, P.7    Dupradeau, F.-Y.8
  • 37
    • 33748538349 scopus 로고    scopus 로고
    • Automatic Atom Type and Bond Type Perception in Molecular Mechanical Calculations
    • Wang, J.; Wang, W.; Kollman, P. A.; Case, D. A. Automatic Atom Type and Bond Type Perception in Molecular Mechanical Calculations J. Mol. Graphics Modell. 2006, 25, 247-260
    • (2006) J. Mol. Graphics Modell. , vol.25 , pp. 247-260
    • Wang, J.1    Wang, W.2    Kollman, P.A.3    Case, D.A.4
  • 38
    • 3042524904 scopus 로고
    • A Well-Behaved Electrostatic Potential Based Method Using Charge Restraints for Deriving Atomic Charges: The RESP Model
    • Bayly, C. I.; Cieplak, P.; Cornell, W. D.; Kollman, P. A. A Well-Behaved Electrostatic Potential Based Method Using Charge Restraints for Deriving Atomic Charges: The RESP Model J. Phys. Chem. 1993, 97, 10269-10280
    • (1993) J. Phys. Chem. , vol.97 , pp. 10269-10280
    • Bayly, C.I.1    Cieplak, P.2    Cornell, W.D.3    Kollman, P.A.4
  • 40
    • 84866904890 scopus 로고    scopus 로고
    • Thermal and Transport Properties of Six Ionic Liquids: An Experimental and Molecular Dynamics Study
    • Liu, H.; Maginn, E. J.; Visser, A. E.; Bridges, N. J.; Fox, E. B. Thermal and Transport Properties of Six Ionic Liquids: An Experimental and Molecular Dynamics Study Ind. Eng. Chem. Res. 2012, 51, 7242-7254
    • (2012) Ind. Eng. Chem. Res. , vol.51 , pp. 7242-7254
    • Liu, H.1    Maginn, E.J.2    Visser, A.E.3    Bridges, N.J.4    Fox, E.B.5
  • 41
    • 84871892696 scopus 로고    scopus 로고
    • A Simple AIMD Approach to Derive Atomic Charges for Condensed Phase Simulation of Ionic Liquids
    • Zhang, Y.; Maginn, E. J. A Simple AIMD Approach to Derive Atomic Charges for Condensed Phase Simulation of Ionic Liquids J. Phys. Chem. B 2012, 33, 10036-10048
    • (2012) J. Phys. Chem. B , vol.33 , pp. 10036-10048
    • Zhang, Y.1    Maginn, E.J.2
  • 42
    • 73449103122 scopus 로고    scopus 로고
    • Simulations of Imidazolium Ionic Liquids: When Does the Cation Charge Distribution Matter?
    • Lynden-Bell, R. M.; Youngs, T. G. A. Simulations of Imidazolium Ionic Liquids: When Does the Cation Charge Distribution Matter? J. Phys.: Condens. Matter 2009, 21, 424120/1-424120/7
    • (2009) J. Phys.: Condens. Matter , vol.21 , pp. 4241201-4241207
    • Lynden-Bell, R.M.1    Youngs, T.G.A.2
  • 43
    • 49649099745 scopus 로고    scopus 로고
    • Application of Static Charge Transfer within an Ionic-Liquid Force Field and Its Effect on Structure and Dynamics
    • Youngs, T. G. A.; Hardacre, C. Application of Static Charge Transfer within an Ionic-Liquid Force Field and Its Effect on Structure and Dynamics ChemPhysChem 2008, 9, 1548-1558
    • (2008) ChemPhysChem , vol.9 , pp. 1548-1558
    • Youngs, T.G.A.1    Hardacre, C.2
  • 44
    • 34648843457 scopus 로고    scopus 로고
    • Refined Potential Model for Atomistic Simulations of Ionic Liquid [Bmim][PF6]
    • Bhargava, B. L.; Balasubramanian, S. Refined Potential Model for Atomistic Simulations of Ionic Liquid [Bmim][PF6] J. Chem. Phys. 2007, 127, 114510/1-114510/6
    • (2007) J. Chem. Phys. , vol.127 , pp. 1145101-1145106
    • Bhargava, B.L.1    Balasubramanian, S.2
  • 45
    • 84873388496 scopus 로고    scopus 로고
    • Polymatic: A Generalized Simulated Polymerization Algorithm for Amorphous Polymers
    • Abbott, L. J.; Hart, K. E.; Colina, C. M. Polymatic: A Generalized Simulated Polymerization Algorithm for Amorphous Polymers Theor. Chem. Acc. 2013, 132, 1334/1-1334/19
    • (2013) Theor. Chem. Acc. , vol.132 , pp. 13341-133419
    • Abbott, L.J.1    Hart, K.E.2    Colina, C.M.3
  • 47
    • 84860767348 scopus 로고    scopus 로고
    • Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 1. Generalized Born
    • Götz, A. W.; Williamson, M. J.; Xu, D.; Poole, D.; Le Grand, S.; Walker, R. C. Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 1. Generalized Born J. Chem. Theory 2012, 8, 1542-1555
    • (2012) J. Chem. Theory , vol.8 , pp. 1542-1555
    • Götz, A.W.1    Williamson, M.J.2    Xu, D.3    Poole, D.4    Le Grand, S.5    Walker, R.C.6
  • 48
    • 84868214675 scopus 로고    scopus 로고
    • SPFP: Speed without Compromise - A Mixed Precision Model for GPU Accelerated Molecular Dynamics Simulations
    • Le Grand, S.; Götz, A. W.; Walker, R. C. SPFP: Speed without Compromise-A Mixed Precision Model for GPU Accelerated Molecular Dynamics Simulations Comput. Phys. Commun. 2012, 184, 374-380
    • (2012) Comput. Phys. Commun. , vol.184 , pp. 374-380
    • Le Grand, S.1    Götz, A.W.2    Walker, R.C.3
  • 49
    • 1642312099 scopus 로고    scopus 로고
    • Density, Local Composition and Diffusivity of Aqueous Choline Chloride Solutions: A Molecular Dynamics Study
    • Morrow, T. I.; Maginn, E. J. Density, Local Composition and Diffusivity of Aqueous Choline Chloride Solutions: A Molecular Dynamics Study Fluid Phase Equilib. 2004, 217, 97-104
    • (2004) Fluid Phase Equilib. , vol.217 , pp. 97-104
    • Morrow, T.I.1    Maginn, E.J.2
  • 50
    • 77955317383 scopus 로고    scopus 로고
    • An Improved Generalized AMBER Force Field (GAFF) for Urea
    • Ozpinar, G. A.; Peukert, W.; Clark, T. An Improved Generalized AMBER Force Field (GAFF) for Urea J. Mol. Model. 2010, 16, 1427-1440
    • (2010) J. Mol. Model. , vol.16 , pp. 1427-1440
    • Ozpinar, G.A.1    Peukert, W.2    Clark, T.3
  • 51
    • 80052466615 scopus 로고    scopus 로고
    • Molecular Simulations of PIM-1-like Polymers of Intrinsic Microporosity
    • Larsen, G. S.; Lin, P.; Hart, K. E.; Colina, C. M. Molecular Simulations of PIM-1-like Polymers of Intrinsic Microporosity Macromolecules 2011, 44, 6944-6951
    • (2011) Macromolecules , vol.44 , pp. 6944-6951
    • Larsen, G.S.1    Lin, P.2    Hart, K.E.3    Colina, C.M.4
  • 52
    • 0037069824 scopus 로고    scopus 로고
    • Molecular Dynamics Study of the Ionic Liquid 1- n -Butyl-3- methylimidazolium Hexafluorophosphate
    • Morrow, T. I.; Maginn, E. J. Molecular Dynamics Study of the Ionic Liquid 1- n -Butyl-3-methylimidazolium Hexafluorophosphate J. Phys. Chem. B 2002, 106, 12807-12813
    • (2002) J. Phys. Chem. B , vol.106 , pp. 12807-12813
    • Morrow, T.I.1    Maginn, E.J.2
  • 53
    • 78951490238 scopus 로고    scopus 로고
    • Effect of Temperature on the Physico-chemical Properties of Three Ionic Liquids Containing Choline Chloride
    • Ciocirlan, O.; Iulian, O.; Croitoru, O. Effect of Temperature on the Physico-chemical Properties of Three Ionic Liquids Containing Choline Chloride Rev. Chim. (Bucharest) 2010, 61, 721-723
    • (2010) Rev. Chim. (Bucharest) , vol.61 , pp. 721-723
    • Ciocirlan, O.1    Iulian, O.2    Croitoru, O.3
  • 54
    • 33645799475 scopus 로고    scopus 로고
    • Design of Improved Deep Eutectic Solvents Using Hole Theory
    • Abbott, A. P.; Capper, G.; Gray, S. Design of Improved Deep Eutectic Solvents Using Hole Theory ChemPhysChem 2006, 7, 803-806
    • (2006) ChemPhysChem , vol.7 , pp. 803-806
    • Abbott, A.P.1    Capper, G.2    Gray, S.3
  • 55
    • 4243905584 scopus 로고
    • Unit Cells of Choline Halides and Structure of Choline Chloride
    • Senko, M. E.; Templeton, D. H. Unit Cells of Choline Halides and Structure of Choline Chloride Acta Crystallogr. 1960, 13, 281-285
    • (1960) Acta Crystallogr. , vol.13 , pp. 281-285
    • Senko, M.E.1    Templeton, D.H.2
  • 56
    • 84855671158 scopus 로고    scopus 로고
    • Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant
    • Caleman, C.; Maaren, P. J.; Van Hong, M.; Hub, J. S.; Costa, L. T.; van der Spoel, D. Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant J. Chem. Theory Comput. 2012, 8, 61-74
    • (2012) J. Chem. Theory Comput. , vol.8 , pp. 61-74
    • Caleman, C.1    Maaren, P.J.2    Van Hong, M.3    Hub, J.S.4    Costa, L.T.5    Van Der Spoel, D.6
  • 57
    • 84855888200 scopus 로고    scopus 로고
    • Molar Heat Capacities of Choline Chloride-Based Deep Eutectic Solvents and Their Binary Mixtures with Water
    • Leron, R. B.; Li, M.-H. Molar Heat Capacities of Choline Chloride-Based Deep Eutectic Solvents and Their Binary Mixtures with Water Thermochim. Acta 2012, 530, 52-57
    • (2012) Thermochim. Acta , vol.530 , pp. 52-57
    • Leron, R.B.1    Li, M.-H.2
  • 58
    • 49549088578 scopus 로고    scopus 로고
    • A Group Contribution Method for Heat Capacity Estimation of Ionic Liquids
    • Gardas, R. L.; Coutinho, J. A. P. A Group Contribution Method for Heat Capacity Estimation of Ionic Liquids Ind. Eng. Chem. Res. 2008, 47, 5751-5757
    • (2008) Ind. Eng. Chem. Res. , vol.47 , pp. 5751-5757
    • Gardas, R.L.1    Coutinho, J.A.P.2
  • 59
    • 33749662365 scopus 로고    scopus 로고
    • Molecular Simulation Study of Some Thermophysical and Transport Properties of Triazolium-Based Ionic Liquids
    • Cadena, C.; Maginn, E. J. Molecular Simulation Study of Some Thermophysical and Transport Properties of Triazolium-Based Ionic Liquids J. Phys. Chem. B 2006, 110, 18026-18039
    • (2006) J. Phys. Chem. B , vol.110 , pp. 18026-18039
    • Cadena, C.1    Maginn, E.J.2
  • 60
    • 33644770604 scopus 로고    scopus 로고
    • Molecular Modeling and Experimental Studies of the Thermodynamic and Transport Properties of Pyridinium-Based Ionic Liquids
    • Cadena, C.; Zhao, Q.; Snurr, R. Q.; Maginn, E. J. Molecular Modeling and Experimental Studies of the Thermodynamic and Transport Properties of Pyridinium-Based Ionic Liquids J. Phys. Chem. B 2006, 110, 2821-2832
    • (2006) J. Phys. Chem. B , vol.110 , pp. 2821-2832
    • Cadena, C.1    Zhao, Q.2    Snurr, R.Q.3    Maginn, E.J.4
  • 61
    • 0035529014 scopus 로고    scopus 로고
    • Prediction of Thermodynamic Derivative Properties of Fluids by Monte Carlo Simulation
    • Lagache, M.; Ungerer, P.; Boutina, A.; Fuchs, A. H. Prediction of Thermodynamic Derivative Properties of Fluids by Monte Carlo Simulation Phys. Chem. Chem. Phys. 2001, 3, 4333-4339
    • (2001) Phys. Chem. Chem. Phys. , vol.3 , pp. 4333-4339
    • Lagache, M.1    Ungerer, P.2    Boutina, A.3    Fuchs, A.H.4
  • 62
    • 40149099571 scopus 로고    scopus 로고
    • Sono-Electrodeposition (20 and 850 kHz) of Copper in Aqueous and Deep Eutectic Solvents
    • Pollet, B. G.; Hihn, J.-Y.; Mason, T. J. Sono-Electrodeposition (20 and 850 kHz) of Copper in Aqueous and Deep Eutectic Solvents Electrochim. Acta 2008, 53, 4248-4256
    • (2008) Electrochim. Acta , vol.53 , pp. 4248-4256
    • Pollet, B.G.1    Hihn, J.-Y.2    Mason, T.J.3
  • 63
    • 1242265582 scopus 로고    scopus 로고
    • On the Structure and Dynamics of Ionic Liquids
    • Del Pópolo, M. G.; Voth, G. A. On the Structure and Dynamics of Ionic Liquids J. Phys. Chem. B 2004, 108, 1744-1752
    • (2004) J. Phys. Chem. B , vol.108 , pp. 1744-1752
    • Del Pópolo, M.G.1    Voth, G.A.2
  • 64
    • 70449891416 scopus 로고    scopus 로고
    • Are There Stable Ion-Pairs in Room-Temperature Ionic Liquids? Molecular Dynamics Simulations of 1- n -Butyl-3-methylimidazolium Hexafluorophosphate
    • Zhao, W.; Leroy, F.; Heggen, B.; Zahn, S.; Kirchner, B.; Balasubramanian, S.; Müller-Plathe, F. Are There Stable Ion-Pairs in Room-Temperature Ionic Liquids? Molecular Dynamics Simulations of 1- n -Butyl-3-methylimidazolium Hexafluorophosphate J. Am. Chem. Soc. 2009, 131, 15825-15833
    • (2009) J. Am. Chem. Soc. , vol.131 , pp. 15825-15833
    • Zhao, W.1    Leroy, F.2    Heggen, B.3    Zahn, S.4    Kirchner, B.5    Balasubramanian, S.6    Müller-Plathe, F.7
  • 65
    • 79957603956 scopus 로고    scopus 로고
    • Molecular Dynamics Simulation of the Structure and Dynamics of Water-1-Alkyl-3-methylimidazolium Ionic Liquid Mixtures
    • Méndez-Morales, T.; Carrete, J.; Cabeza, O.; Gallego, L. J.; Varela, L. M. Molecular Dynamics Simulation of the Structure and Dynamics of Water-1-Alkyl-3-methylimidazolium Ionic Liquid Mixtures J. Phys. Chem. B 2011, 115, 6995-7008
    • (2011) J. Phys. Chem. B , vol.115 , pp. 6995-7008
    • Méndez-Morales, T.1    Carrete, J.2    Cabeza, O.3    Gallego, L.J.4    Varela, L.M.5
  • 68
    • 0034679381 scopus 로고    scopus 로고
    • Thermal Analysis and Vibrational Spectroscopy of Mn(II)-Urea-Halide Complexes: Comparative Study of the Metal-Ligand Bond Strength
    • Keuleers, R.; Janssens, J.; Desseyn, H. Thermal Analysis and Vibrational Spectroscopy of Mn(II)-Urea-Halide Complexes: Comparative Study of the Metal-Ligand Bond Strength Thermochim. Acta 2000, 354, 125-133
    • (2000) Thermochim. Acta , vol.354 , pp. 125-133
    • Keuleers, R.1    Janssens, J.2    Desseyn, H.3
  • 69
    • 84986524508 scopus 로고
    • A Vibrational Molecular Force Field of Model Compounds with Biological Interest. I. Harmonic Dynamics of Crystalline Urea at 123 K
    • Derreumaux, P.; Vergoten, G.; Lagant, P. A Vibrational Molecular Force Field of Model Compounds with Biological Interest. I. Harmonic Dynamics of Crystalline Urea at 123 K J. Comput. Chem. 1990, 11, 560-568
    • (1990) J. Comput. Chem. , vol.11 , pp. 560-568
    • Derreumaux, P.1    Vergoten, G.2    Lagant, P.3
  • 70
    • 1342271422 scopus 로고
    • Hydrogen Bonding: Part 25. The Nature of the Hydrogen Bond in Hydroxytropenylium Chloride (Tropone Hydrochloride)
    • Harmon, K. M.; Cross, J. E.; Toccalino, P. L. Hydrogen Bonding: Part 25. The Nature of the Hydrogen Bond in Hydroxytropenylium Chloride (Tropone Hydrochloride) J. Mol. Struct. 1988, 178, 141-145
    • (1988) J. Mol. Struct. , vol.178 , pp. 141-145
    • Harmon, K.M.1    Cross, J.E.2    Toccalino, P.L.3
  • 71
    • 0003453440 scopus 로고
    • Hydrogen Bonding: Part 18. The Nature of the OHF Hydrogen Bond in Choline Fluoride
    • Harmon, K. M.; Madeira, S. L.; Jacks, M. J.; Avci, G. F.; Thiel, A. C. Hydrogen Bonding: Part 18. The Nature of the OHF Hydrogen Bond in Choline Fluoride J. Mol. Struct. 1985, 128, 305-314
    • (1985) J. Mol. Struct. , vol.128 , pp. 305-314
    • Harmon, K.M.1    Madeira, S.L.2    Jacks, M.J.3    Avci, G.F.4    Thiel, A.C.5
  • 72
    • 0023008334 scopus 로고
    • Vibrational Spectroscopy and Conformation of Peptides, Polypeptides, and Proteins
    • Krimm, S.; Bandekar, J. Vibrational Spectroscopy and Conformation of Peptides, Polypeptides, and Proteins Adv. Prot. Chem. 1986, 38, 181-364
    • (1986) Adv. Prot. Chem. , vol.38 , pp. 181-364
    • Krimm, S.1    Bandekar, J.2
  • 73
    • 61649101033 scopus 로고    scopus 로고
    • Vibrational Relaxation and Dynamical Transitions in Atactic Polystyrene
    • Painter, P. C.; Zhao, H.; Park, Y. Vibrational Relaxation and Dynamical Transitions in Atactic Polystyrene Macromolecules 2009, 42, 435-444
    • (2009) Macromolecules , vol.42 , pp. 435
    • Painter, P.C.1    Zhao, H.2    Park, Y.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.