메뉴 건너뛰기




Volumn , Issue , 2008, Pages 213-227

Green chemistry from supercomputers: Car-parrinello simulations of emim-chloroaluminates ionic liquids

Author keywords

[No Author keywords available]

Indexed keywords


EID: 84896638003     PISSN: None     EISSN: None     Source Type: Conference Proceeding    
DOI: 10.1007/978-3-540-74384-2_16     Document Type: Conference Paper
Times cited : (3)

References (33)
  • 2
    • 9344235002 scopus 로고    scopus 로고
    • Task-specific ionic liquids
    • J. H. Davis. Task-specific ionic liquids. Chem. Lett., 33:1072-1077, 2004.
    • (2004) Chem. Lett. , vol.33 , pp. 1072-1077
    • Davis, J.H.1
  • 4
    • 33646050040 scopus 로고    scopus 로고
    • The coordination chemistry of actinides in ionic liquids: A review of experiment and simulation
    • V. A. Cocalia, K. E. Gutowski, and R. D. Rogers. The coordination chemistry of actinides in ionic liquids: A review of experiment and simulation. Coord. Chem. Rev., 150:755-764, 2006.
    • (2006) Coord. Chem. Rev. , vol.150 , pp. 755-764
    • Cocalia, V.A.1    Gutowski, K.E.2    Rogers, R.D.3
  • 5
    • 0347417134 scopus 로고    scopus 로고
    • Room-temperature ionic liquids. Solvents for synthesis and catalysis
    • T. Welton. Room-Temperature Ionic Liquids. Solvents for Synthesis and Catalysis. Chem. Rev., 99:2071-2083, 1999.
    • (1999) Chem. Rev. , vol.99 , pp. 2071-2083
    • Welton, T.1
  • 6
    • 9644264300 scopus 로고    scopus 로고
    • Ionic liquids in catalysis
    • T. Welton. Ionic Liquids in catalysis. Coord. Chem. Rev., 248:2459-2477, 2004.
    • (2004) Coord. Chem. Rev. , vol.248 , pp. 2459-2477
    • Welton, T.1
  • 9
    • 4444352768 scopus 로고    scopus 로고
    • A refined force field for molecular simulation of imidazolium-based ionic liquids
    • Z. Liu, S. Haung, and W. Wang. A refined force field for molecular simulation of imidazolium-based ionic liquids. J. Phys. Chem. B, 108:12978, 2004.
    • (2004) J. Phys. Chem. B , vol.108 , pp. 12978
    • Liu, Z.1    Haung, S.2    Wang, W.3
  • 11
    • 0037069824 scopus 로고    scopus 로고
    • Molecular dynamics study of the ionic liquid 1-n-butyl-3- methylimidazolium hexafluorophosphate
    • T.I. Morrow and E.J. Maginn. Molecular dynamics study of the ionic liquid 1-n-butyl-3-methylimidazolium hexafluorophosphate. J. Phys. Chem. B, 106:12807, 2002.
    • (2002) J. Phys. Chem. B , vol.106 , pp. 12807
    • Morrow, T.I.1    Maginn, E.J.2
  • 12
    • 0037153322 scopus 로고    scopus 로고
    • Computer simulation of a "green chemistry," room-temperature ionic solvent
    • C.J. Margulis, H.A. Stern, and B.J. Berne. Computer simulation of a "green chemistry," room-temperature ionic solvent. J. Phys. Chem. B, 106:12017, 2002.
    • (2002) J. Phys. Chem. B , vol.106 , pp. 12017
    • Margulis, C.J.1    Stern, H.A.2    Berne, B.J.3
  • 13
    • 1342344772 scopus 로고    scopus 로고
    • Modeling ionic liquids using a systematic all-atom force field
    • J. Lopes, J. Deschamps, and A. Padua. Modeling ionic liquids using a systematic all-atom force field. J. Chem. Phys. B, 108:2038, 2004.
    • (2004) J. Chem. Phys. B , vol.108 , pp. 2038
    • Lopes, J.1    Deschamps, J.2    Padua, A.3
  • 14
    • 1242309777 scopus 로고    scopus 로고
    • Structure of ionic liquids of 1-alkyl-3-methylimidazolium cations: A systematic computer simulation study
    • S. Urahata and M. Ribeiro. Structure of ionic liquids of 1-alkyl-3-methylimidazolium cations: A systematic computer simulation study. J. Chem. Phys., 120(4):1855, 2004.
    • (2004) J. Chem. Phys. , vol.120 , Issue.4 , pp. 1855
    • Urahata, S.1    Ribeiro, M.2
  • 15
    • 4344688786 scopus 로고    scopus 로고
    • Molecular dynamics simulation of ionic liquids: The effect of electronic polarizability
    • T. Yan, C.J. Burnham, M.G. Del Popolo, and G.A. Voth. Molecular dynamics simulation of ionic liquids: The effect of electronic polarizability. J. Phys. Chem. B, 108:11877, 2004.
    • (2004) J. Phys. Chem. B , vol.108 , pp. 11877
    • Yan, T.1    Burnham, C.J.2    Del Popolo, M.G.3    Voth, G.A.4
  • 16
    • 0001452399 scopus 로고    scopus 로고
    • Structure of 1-ethyl-3-methylimidazolium chloroaluminates: Neutron diffraction measurements and ab initio calculations
    • S. Takahashi, K. Suzuya, S. Kohara, N. Koura, L.A. Curtiss, and M. Saboungi. Structure of 1-ethyl-3-methylimidazolium chloroaluminates: Neutron diffraction measurements and ab initio calculations. Z. fur Phys. Chem., 209:209, 1999.
    • (1999) Z. Fur Phys. Chem. , vol.209 , pp. 209
    • Takahashi, S.1    Suzuya, K.2    Kohara, S.3    Koura, N.4    Curtiss, L.A.5    Saboungi, M.6
  • 18
    • 4644273827 scopus 로고    scopus 로고
    • Solvation of uranyl(ii) and europium(iii) cations and their chloro complexes in a room-temperature ionic liquid. A theoretical study of the effect of solvent "humidity,"
    • A. Chaumont and G. Wipff. Solvation of uranyl(ii) and europium(iii) cations and their chloro complexes in a room-temperature ionic liquid. a theoretical study of the effect of solvent "humidity,". Inorg. Chem., 43:5891, 2004.
    • (2004) Inorg. Chem. , vol.43 , pp. 5891
    • Chaumont, A.1    Wipff, G.2
  • 22
    • 0037180858 scopus 로고    scopus 로고
    • Computational study of room temperature molten salts composed by 1-alkyl-3-methylimidazolium cations-force-field proposal and validation
    • J. de Andrade, E.S. Böes, and H. Stassen. Computational study of room temperature molten salts composed by 1-alkyl-3-methylimidazolium cations-force-field proposal and validation. J. Phys. Chem. B, 106:13344, 2002.
    • (2002) J. Phys. Chem. B , vol.106 , pp. 13344
    • De Andrade, J.1    Böes, E.S.2    Stassen, H.3
  • 23
    • 34247107998 scopus 로고    scopus 로고
    • Ionic liquids from car-parrinello simulations, part ii: Structural diffusion leading to large anions in chloraluminate ionic liquids
    • DOI 10.1021/ic0624874
    • B. Kirchner and A. P. Seitsonen. Ionic liquids from car-parrinello simulations, part ii: Structural diffusion leading to large anions in chloraluminate ionic liquids. Inorg. Chem., 47:2751-2754, 2007. DOI 10.1021/ic0624874.
    • (2007) Inorg. Chem. , vol.47 , pp. 2751-2754
    • Kirchner, B.1    Seitsonen, A.P.2
  • 24
    • 0000323669 scopus 로고    scopus 로고
    • Proceeding of the february conference in jülich
    • J. Grotendorst, editor Jülich John von Neumann Institute for Computing
    • J. Hutter and D. Marx. Proceeding of the february conference in jülich. In J. Grotendorst, editor, Modern Methods and algorithms of Quantum chemistry, page 301, Jülich, 2000. John von Neumann Institute for Computing. http://www.fz-juelich.de/nic-series/Volume1/.
    • (2000) Modern Methods and Algorithms of Quantum Chemistry , pp. 301
    • Hutter, J.1    Marx, D.2
  • 25
    • 34247099219 scopus 로고    scopus 로고
    • Car-parrinello molecular dynamics simulations and biological systems
    • M. Reiher, editor Top. Curr. Chem. Springer
    • J. Thar, W. Reckien, and B. Kirchner. Car-parrinello molecular dynamics simulations and biological systems. In M. Reiher, editor, Atomistic Approaches in Modern Biology, Volume 268, pages 133-171, Top. Curr. Chem., 2007. Springer.
    • (2007) Atomistic Approaches in Modern Biology , vol.268 , pp. 133-171
    • Thar, J.1    Reckien, W.2    Kirchner, B.3
  • 26
    • 10644250257 scopus 로고
    • Inhomogeneous electron gas
    • P. Hohenberg and W. Kohn. Inhomogeneous electron gas. Phys. Rev., 136:B864-B871, 1964.
    • (1964) Phys. Rev. , vol.136
    • Hohenberg, P.1    Kohn, W.2
  • 27
    • 0042113153 scopus 로고
    • Self-consistent equations including exchange and correlation effects
    • W. Kohn and L. J. Sham. Self-consistent equations including exchange and correlation effects. Phys. Rev., 140:A1133-A1139, 1965.
    • (1965) Phys. Rev. , vol.140
    • Kohn, W.1    Sham, L.J.2
  • 28
    • 33646638059 scopus 로고    scopus 로고
    • Pseudo potential methods in condensed matter applications
    • W. E. Pickett. Pseudo potential methods in condensed matter applications. Comput. Phys. Rep., 115, 1989.
    • Comput. Phys. Rep. , vol.115 , pp. 1989
    • Pickett, W.E.1
  • 29
    • 24944573869 scopus 로고    scopus 로고
    • Car-parrinello molecular dynamics on massively parallel computers
    • Jürg Hutter and Alessandro Curioni. Car-parrinello molecular dynamics on massively parallel computers. ChemPhysChem, 6:1788-1793, 2005.
    • (2005) ChemPhysChem , vol.6 , pp. 1788-1793
    • Hutter, J.1    Curioni, A.2
  • 32
    • 33645426115 scopus 로고
    • Efficient pseudopotentials for plane-wave calculations
    • N. Troullier and J. L. Martins. Efficient pseudopotentials for plane-wave calculations. Physical Review B, 43:1993-2006, 1991.
    • (1991) Physical Review B , vol.43 , pp. 1993-2006
    • Troullier, N.1    Martins, J.L.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.