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Volumn 133, Issue 12, 2010, Pages

Exact on-event expressions for discrete potential systems

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; BOLTZMANN EQUATION; KINETIC ENERGY; KINETICS; MOLECULAR DYNAMICS;

EID: 77957734886     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3486567     Document Type: Article
Times cited : (18)

References (70)
  • 2
    • 5644289084 scopus 로고
    • JCPSA6 0021-9606,. 10.1063/1.467676
    • S. B. Yuste and A. Santos, J. Chem. Phys. JCPSA6 0021-9606 101, 2355 (1994). 10.1063/1.467676
    • (1994) J. Chem. Phys. , vol.101 , pp. 2355
    • Yuste, S.B.1    Santos, A.2
  • 4
    • 22944454526 scopus 로고    scopus 로고
    • Pair correlation function of short-ranged square-well fluids
    • DOI 10.1063/1.1855312, 084510
    • J. Largo, J. R. Solana, S. B. Yuste, and A. Santos, J. Chem. Phys. JCPSA6 0021-9606 122, 084510 (2005). 10.1063/1.1855312 (Pubitemid 41047492)
    • (2005) Journal of Chemical Physics , vol.122 , Issue.8 , pp. 1-12
    • Largo, J.1    Solana, J.R.2    Yuste, S.B.3    Santos, A.4
  • 7
  • 9
    • 0000438823 scopus 로고
    • JCFTEV 0956-5000,. 10.1039/ft9918703373
    • D. M. Heyes, J. Chem. Soc., Faraday Trans. JCFTEV 0956-5000 87, 3373 (1991). 10.1039/ft9918703373
    • (1991) J. Chem. Soc., Faraday Trans. , vol.87 , pp. 3373
    • Heyes, D.M.1
  • 10
    • 0001043435 scopus 로고
    • JCPSA6 0021-9606,. 10.1063/1.463758
    • D. M. Heyes and P. J. Aston, J. Chem. Phys. JCPSA6 0021-9606 97, 5738 (1992). 10.1063/1.463758
    • (1992) J. Chem. Phys. , vol.97 , pp. 5738
    • Heyes, D.M.1    Aston, P.J.2
  • 12
    • 0037100062 scopus 로고    scopus 로고
    • Computer simulations and crossover equation of state of square-well fluids
    • DOI 10.1016/S0378-3812(02)00022-5, PII S0378381202000225
    • S. B. Kiselev, J. F. Ely, L. Lue, and J. R. Elliott, Fluid Phase Equilib. FPEQDT 0378-3812 200, 121 (2002). 10.1016/S0378-3812(02)00022-5 (Pubitemid 34686808)
    • (2002) Fluid Phase Equilibria , vol.200 , Issue.1 , pp. 121-145
    • Kiselev, S.B.1    Ely, J.F.2    Lue, L.3    Elliott Jr., J.R.4
  • 13
    • 0242539981 scopus 로고    scopus 로고
    • MOPHAM 0026-8976,. 10.1080/00268970310001597318
    • J. Largo, J. R. Solana, L. Acedo, and A. Santos, Mol. Phys. MOPHAM 0026-8976 101, 2981 (2003). 10.1080/00268970310001597318
    • (2003) Mol. Phys. , vol.101 , pp. 2981
    • Largo, J.1    Solana, J.R.2    Acedo, L.3    Santos, A.4
  • 14
    • 46749099007 scopus 로고    scopus 로고
    • JCPSA6 0021-9606,. 10.1063/1.2949799
    • M. J. Uline and D. S. Corti, J. Chem. Phys. JCPSA6 0021-9606 129, 014107 (2008). 10.1063/1.2949799
    • (2008) J. Chem. Phys. , vol.129 , pp. 014107
    • Uline, M.J.1    Corti, D.S.2
  • 17
    • 0037055927 scopus 로고    scopus 로고
    • Vapour-liquid equilibrium of the square-well fluid of variable range via a hybrid simulation approach
    • DOI 10.1080/00268970210132522
    • F. Del Rio, E. Avalos, R. Espindola, L. F. Rull, G. Jackson, and S. Lago, Mol. Phys. MOPHAM 0026-8976 100, 2531 (2002). 10.1080/00268970210132522 (Pubitemid 35446073)
    • (2002) Molecular Physics , vol.100 , Issue.15 , pp. 2531-2546
    • Del Rio, F.1    Avalos, E.2    Espindola, R.3    Rull, L.F.4    Jackson, G.5    Lago, S.6
  • 18
    • 0000444854 scopus 로고    scopus 로고
    • PLEEE8 1063-651X,. 10.1103/PhysRevE.55.1347
    • E. de Miguel, Phys. Rev. E PLEEE8 1063-651X 55, 1347 (1997). 10.1103/PhysRevE.55.1347
    • (1997) Phys. Rev. e , vol.55 , pp. 1347
    • De Miguel, E.1
  • 19
    • 0000957867 scopus 로고    scopus 로고
    • JCPSA6 0021-9606,. 10.1063/1.477899
    • J. R. Elliott and L. Hu, J. Chem. Phys. JCPSA6 0021-9606 110, 3043 (1999). 10.1063/1.477899
    • (1999) J. Chem. Phys. , vol.110 , pp. 3043
    • Elliott, J.R.1    Hu, L.2
  • 20
    • 18844367152 scopus 로고    scopus 로고
    • Phase behavior of short-range square-well model
    • DOI 10.1063/1.1890925, 184515
    • D. L. Pagan and J. D. Gunton, J. Chem. Phys. JCPSA6 0021-9606 122, 184515 (2005). 10.1063/1.1890925 (Pubitemid 40682837)
    • (2005) Journal of Chemical Physics , vol.122 , Issue.18 , pp. 1-6
    • Pagan, D.L.1    Gunton, J.D.2
  • 21
    • 33748271698 scopus 로고    scopus 로고
    • Thermodynamic properties of short-range square well fluid
    • DOI 10.1063/1.2338307
    • R. López-Rendón, Y. Reyes, and P. Orea, J. Chem. Phys. JCPSA6 0021-9606 125, 084508 (2006). 10.1063/1.2338307 (Pubitemid 44320068)
    • (2006) Journal of Chemical Physics , vol.125 , Issue.8 , pp. 084508
    • Lopez-Rendon, R.1    Reyes, Y.2    Orea, P.3
  • 24
    • 0037461035 scopus 로고    scopus 로고
    • JCPSA6 0021-9606,. 10.1063/1.1553751
    • P. Orea, Y. Duda, and J. Alejandre, J. Chem. Phys. JCPSA6 0021-9606 118, 5635 (2003). 10.1063/1.1553751
    • (2003) J. Chem. Phys. , vol.118 , pp. 5635
    • Orea, P.1    Duda, Y.2    Alejandre, J.3
  • 26
    • 26444584995 scopus 로고    scopus 로고
    • Test-area simulation method for the direct determination of the interfacial tension of systems with continuous or discontinuous potentials
    • DOI 10.1063/1.2038827, 134703
    • G. J. Gloor, G. Jackson, F. J. Blas, and E. de Miguel, J. Chem. Phys. JCPSA6 0021-9606 123, 134703 (2005). 10.1063/1.2038827 (Pubitemid 41434737)
    • (2005) Journal of Chemical Physics , vol.123 , Issue.13 , pp. 1-19
    • Gloor, G.J.1    Jackson, G.2    Blas, F.J.3    De Miguel, E.4
  • 27
    • 47049129604 scopus 로고    scopus 로고
    • JPCBFK 1089-5647,. 10.1021/jp7095983
    • E. de Miguel, J. Phys. Chem. B JPCBFK 1089-5647 112, 4674 (2008). 10.1021/jp7095983
    • (2008) J. Phys. Chem. B , vol.112 , pp. 4674
    • De Miguel, E.1
  • 28
    • 0001054863 scopus 로고
    • JCPSA6 0021-9606,. 10.1063/1.440393
    • D. A. Young and B. J. Alder, J. Chem. Phys. JCPSA6 0021-9606 73, 2430 (1980). 10.1063/1.440393
    • (1980) J. Chem. Phys. , vol.73 , pp. 2430
    • Young, D.A.1    Alder, B.J.2
  • 30
    • 27644479092 scopus 로고    scopus 로고
    • Direct determination of phase behavior of square-well fluids
    • DOI 10.1063/1.2085051, 174505
    • H. Liu, S. Garde, and S. Kumar, J. Chem. Phys. JCPSA6 0021-9606 123, 174505 (2005). 10.1063/1.2085051 (Pubitemid 41567422)
    • (2005) Journal of Chemical Physics , vol.123 , Issue.17 , pp. 1-4
    • Liu, H.1    Garde, S.2    Kumar, S.3
  • 31
    • 33746635564 scopus 로고    scopus 로고
    • Molecular dynamic simulations and global equation of state of square-well fluids with the well-widths from λ = 1.1 to 2.1
    • DOI 10.1080/00268970600808340, PII U856K824634816QT
    • S. B. Kiselev, J. F. Ely, and J. J. R. Elliott, Mol. Phys. MOPHAM 0026-8976 104, 2545 (2006). 10.1080/00268970600808340 (Pubitemid 44155009)
    • (2006) Molecular Physics , vol.104 , Issue.15 , pp. 2545-2559
    • Kiselev, S.B.1    Ely, J.F.2    Elliott, J.R.3
  • 34
    • 2042430560 scopus 로고
    • PLRAAN 1050-2947,. 10.1103/PhysRevA.1.18
    • B. J. Alder and T. E. Wainwright, Phys. Rev. A PLRAAN 1050-2947 1, 18 (1970). 10.1103/PhysRevA.1.18
    • (1970) Phys. Rev. A , vol.1 , pp. 18
    • Alder, B.J.1    Wainwright, T.E.2
  • 35
    • 0001035984 scopus 로고
    • JCPSA6 0021-9606,. 10.1063/1.431868
    • W. E. Alley and B. J. Alder, J. Chem. Phys. JCPSA6 0021-9606 63, 3764 (1975). 10.1063/1.431868
    • (1975) J. Chem. Phys. , vol.63 , pp. 3764
    • Alley, W.E.1    Alder, B.J.2
  • 36
    • 33750606290 scopus 로고
    • CHPLBC 0009-2614,. 10.1016/0009-2614(79)80360-7
    • J. P. J. Michels and N. J. Trappeniers, Chem. Phys. Lett. CHPLBC 0009-2614 66, 20 (1979). 10.1016/0009-2614(79)80360-7
    • (1979) Chem. Phys. Lett. , vol.66 , pp. 20
    • Michels, J.P.J.1    Trappeniers, N.J.2
  • 37
    • 0344045367 scopus 로고
    • PHYADX 0378-4371,. 10.1016/0378-4371(80)90106-5
    • J. P. J. Michels and N. J. Trappeniers, Physica A PHYADX 0378-4371 101, 156 (1980). 10.1016/0378-4371(80)90106-5
    • (1980) Physica A , vol.101 , pp. 156
    • Michels, J.P.J.1    Trappeniers, N.J.2
  • 38
    • 84967962989 scopus 로고
    • PHYADX 0378-4371,. 10.1016/0378-4371(80)90085-0
    • J. P. J. Michels and N. J. Trappeniers, Physica A PHYADX 0378-4371 104, 243 (1980). 10.1016/0378-4371(80)90085-0
    • (1980) Physica A , vol.104 , pp. 243
    • Michels, J.P.J.1    Trappeniers, N.J.2
  • 39
    • 25044470787 scopus 로고
    • PHYADX 0378-4371,. 10.1016/0378-4371(81)90029-7
    • J. P. J. Michels and N. J. Trappeniers, Physica A PHYADX 0378-4371 107, 158 (1981). 10.1016/0378-4371(81)90029-7
    • (1981) Physica A , vol.107 , pp. 158
    • Michels, J.P.J.1    Trappeniers, N.J.2
  • 40
    • 4444253897 scopus 로고
    • PHYADX 0378-4371,. 10.1016/0378-4371(81)90090-X
    • J. P. J. Michels and N. J. Trappeniers, Physica A PHYADX 0378-4371 107, 299 (1981). 10.1016/0378-4371(81)90090-X
    • (1981) Physica A , vol.107 , pp. 299
    • Michels, J.P.J.1    Trappeniers, N.J.2
  • 41
    • 0000192285 scopus 로고
    • PHYADX 0378-4371,. 10.1016/0378-4371(82)90174-1
    • J. P. J. Michels and N. J. Trappeniers, Physica A PHYADX 0378-4371 116, 516 (1982). 10.1016/0378-4371(82)90174-1
    • (1982) Physica A , vol.116 , pp. 516
    • Michels, J.P.J.1    Trappeniers, N.J.2
  • 44
    • 0038002554 scopus 로고    scopus 로고
    • MOPHAM 0026-8976,. 10.1080/0026897021000037717
    • H. Sigurgeirsson and D. M. Heyes, Mol. Phys. MOPHAM 0026-8976 101, 469 (2003). 10.1080/0026897021000037717
    • (2003) Mol. Phys. , vol.101 , pp. 469
    • Sigurgeirsson, H.1    Heyes, D.M.2
  • 45
    • 0000439253 scopus 로고
    • JCPSA6 0021-9606,. 10.1063/1.438770
    • D. C. Rapaport, J. Chem. Phys. JCPSA6 0021-9606 71, 3299 (1979). 10.1063/1.438770
    • (1979) J. Chem. Phys. , vol.71 , pp. 3299
    • Rapaport, D.C.1
  • 46
    • 0031161658 scopus 로고    scopus 로고
    • Molecular dynamics for polymeric fluids using discontinuous potentials
    • DOI 10.1006/jcph.1996.5510, PII S0021999196955102
    • S. W. Smith, C. K. Hall, and B. D. Freeman, J. Comput. Phys. JCTPAH 0021-9991 134, 16 (1997). 10.1006/jcph.1996.5510 (Pubitemid 127175539)
    • (1997) Journal of Computational Physics , vol.134 , Issue.1 , pp. 16-30
    • Smith, S.W.1    Hall, C.K.2    Freeman, B.D.3
  • 47
    • 0001351693 scopus 로고    scopus 로고
    • PRLTAO 0031-9007,. 10.1103/PhysRevLett.77.2822
    • Y. Zhou, C. Hall, and M. Karplus, Phys. Rev. Lett. PRLTAO 0031-9007 77, 2822 (1996). 10.1103/PhysRevLett.77.2822
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 2822
    • Zhou, Y.1    Hall, C.2    Karplus, M.3
  • 49
    • 33646868070 scopus 로고    scopus 로고
    • Helical structures from an isotropic homopolymer model
    • DOI 10.1103/PhysRevLett.96.207802
    • J. E. Magee, V. R. Vasquez, and L. Lue, Phys. Rev. Lett. PRLTAO 0031-9007 96, 207802 (2006). 10.1103/PhysRevLett.96.207802 (Pubitemid 43788423)
    • (2006) Physical Review Letters , vol.96 , Issue.20 , pp. 207802
    • Magee, J.E.1    Vasquez, V.R.2    Lue, L.3
  • 50
    • 70349260491 scopus 로고    scopus 로고
    • PLEEE8 1063-651X,. 10.1103/PhysRevE.80.021801
    • M. N. Bannerman, J. E. Magee, and L. Lue, Phys. Rev. E PLEEE8 1063-651X 80, 021801 (2009). 10.1103/PhysRevE.80.021801
    • (2009) Phys. Rev. e , vol.80 , pp. 021801
    • Bannerman, M.N.1    Magee, J.E.2    Lue, L.3
  • 51
    • 0034315782 scopus 로고    scopus 로고
    • Bridging the gap between homopolymer and protein models: A discontinuous molecular dynamics study
    • DOI 10.1063/1.1320824
    • A. V. Smith and C. K. Hall, J. Chem. Phys. JCPSA6 0021-9606 113, 9331 (2000). 10.1063/1.1320824 (Pubitemid 32033401)
    • (2000) Journal of Chemical Physics , vol.113 , Issue.20 , pp. 9331-9342
    • Smith, A.V.1    Hall, C.K.2
  • 52
    • 0035823222 scopus 로고    scopus 로고
    • Protein refolding versus aggregation: Computer simulations on an intermediate-resolution protein model
    • DOI 10.1006/jmbi.2001.4845
    • A. V. Smith and C. K. Hall, J. Mol. Biol. JMOBAK 0022-2836 312, 187 (2001). 10.1006/jmbi.2001.4845 (Pubitemid 32835686)
    • (2001) Journal of Molecular Biology , vol.312 , Issue.1 , pp. 187-202
    • Smith, A.V.1    Hall, C.K.2
  • 53
    • 3042545274 scopus 로고    scopus 로고
    • JCPSA6 0021-9606,. 10.1063/1.1740750
    • J. E. Magee, J. Warwicker, and L. Lue, J. Chem. Phys. JCPSA6 0021-9606 120, 11285 (2004). 10.1063/1.1740750
    • (2004) J. Chem. Phys. , vol.120 , pp. 11285
    • Magee, J.E.1    Warwicker, J.2    Lue, L.3
  • 54
    • 10044280719 scopus 로고    scopus 로고
    • Phase diagrams describing fibrillization by polyalanine peptides
    • DOI 10.1529/biophysj.104.047159
    • H. D. Nguyen and C. K. Hall, Biophys. J. BIOJAU 0006-3495 87, 4122 (2004). 10.1529/biophysj.104.047159 (Pubitemid 39602916)
    • (2004) Biophysical Journal , vol.87 , Issue.6 , pp. 4122-4134
    • Nguyen, H.D.1    Hall, C.K.2
  • 55
    • 33244456166 scopus 로고    scopus 로고
    • Spontaneous fibril formation by polyalanines; discontinuous molecular dynamics simulations
    • DOI 10.1021/ja0539140
    • H. D. Nguyen and C. K. Hall, J. Am. Chem. Soc. JACSAT 0002-7863 128, 1890 (2006). 10.1021/ja0539140 (Pubitemid 43277329)
    • (2006) Journal of the American Chemical Society , vol.128 , Issue.6 , pp. 1890-1901
    • Nguyen, H.D.1    Hall, C.K.2
  • 57
    • 42449090769 scopus 로고    scopus 로고
    • Event-driven dynamics of rigid bodies interacting via discretized potentials
    • DOI 10.1063/1.2901173
    • R. van Zon and J. Schofield, J. Chem. Phys. JCPSA6 0021-9606 128, 154119 (2008). 10.1063/1.2901173 (Pubitemid 351574621)
    • (2008) Journal of Chemical Physics , vol.128 , Issue.15 , pp. 154119
    • Van Zon, R.1    Schofield, J.2
  • 58
    • 0037196742 scopus 로고    scopus 로고
    • Optimized step potential models for n-alkanes and benzene
    • DOI 10.1016/S0378-3812(01)00664-1, PII S0378381201006641
    • J. R. Elliott, Fluid Phase Equilib. FPEQDT 0378-3812 194-197, 161 (2002). 10.1016/S0378-3812(01)00664-1 (Pubitemid 34242563)
    • (2002) Fluid Phase Equilibria , vol.194-197 , pp. 161-168
    • Elliott Jr., J.R.1
  • 60
    • 22944460290 scopus 로고    scopus 로고
    • Collision statistics, thermodynamics, and transport coefficients of hard hyperspheres in three, four, and five dimensions
    • DOI 10.1063/1.1834498, 044513
    • L. Lue, J. Chem. Phys. JCPSA6 0021-9606 122, 044513 (2005). 10.1063/1.1834498 (Pubitemid 41047615)
    • (2005) Journal of Chemical Physics , vol.122 , Issue.4 , pp. 1-7
    • Lue, L.1
  • 61
    • 36849126204 scopus 로고
    • JCPSA6 0021-9606,. 10.1063/1.1730376
    • B. J. Alder and T. E. Wainwright, J. Chem. Phys. JCPSA6 0021-9606 31, 459 (1959). 10.1063/1.1730376
    • (1959) J. Chem. Phys. , vol.31 , pp. 459
    • Alder, B.J.1    Wainwright, T.E.2
  • 62
    • 36849102349 scopus 로고
    • JCPSA6 0021-9606,. 10.1063/1.1670266
    • T. Einwohner and B. J. Alder, J. Chem. Phys. JCPSA6 0021-9606 49, 1458 (1968). 10.1063/1.1670266
    • (1968) J. Chem. Phys. , vol.49 , pp. 1458
    • Einwohner, T.1    Alder, B.J.2
  • 63
    • 51149205918 scopus 로고
    • RMPHAT 0034-6861,. 10.1103/RevModPhys.48.587
    • J. A. Barker and D. Henderson, Rev. Mod. Phys. RMPHAT 0034-6861 48, 587 (1976). 10.1103/RevModPhys.48.587
    • (1976) Rev. Mod. Phys. , vol.48 , pp. 587
    • Barker, J.A.1    Henderson, D.2
  • 64
    • 0001112302 scopus 로고    scopus 로고
    • PRLTAO 0031-9007,. 10.1103/PhysRevLett.78.772
    • H. H. Rugh, Phys. Rev. Lett. PRLTAO 0031-9007 78, 772 (1997). 10.1103/PhysRevLett.78.772
    • (1997) Phys. Rev. Lett. , vol.78 , pp. 772
    • Rugh, H.H.1
  • 65
    • 22244491267 scopus 로고    scopus 로고
    • Configurational temperature: Verification of Monte Carlo simulations
    • DOI 10.1063/1.477301, PII S0021960698526402
    • B. D. Butler, G. Ayton, O. G. Jepps, and D. J. Evans, J. Chem. Phys. JCPSA6 0021-9606 109, 6519 (1998). 10.1063/1.477301 (Pubitemid 128678277)
    • (1998) Journal of Chemical Physics , vol.109 , Issue.16 , pp. 6519-6522
    • Butler, B.D.1    Ayton, G.2    Jepps, O.G.3    Evans, D.J.4
  • 66
    • 35248885765 scopus 로고    scopus 로고
    • A configurational temperature for molecules with hard-core or discontinuous interactions
    • DOI 10.1063/1.2793069
    • G. Rickayzen and D. M. Heyes, J. Chem. Phys. JCPSA6 0021-9606 127, 144512 (2007). 10.1063/1.2793069 (Pubitemid 47569024)
    • (2007) Journal of Chemical Physics , vol.127 , Issue.14 , pp. 144512
    • Rickayzen, G.1    Heyes, D.M.2
  • 68
    • 41549124087 scopus 로고    scopus 로고
    • On the generalized equipartition theorem in molecular dynamics ensembles and the microcanonical thermodynamics of small systems
    • DOI 10.1063/1.2889939
    • M. J. Uline, D. W. Siderius, and D. S. Corti, J. Chem. Phys. JCPSA6 0021-9606 128, 124301 (2008). 10.1063/1.2889939 (Pubitemid 351474069)
    • (2008) Journal of Chemical Physics , vol.128 , Issue.12 , pp. 124301
    • Corti, D.S.1    Uline, M.J.2    Siderius, D.W.3
  • 70
    • 0004073954 scopus 로고
    • 4th ed. (American Mathematical Society, Providence)
    • G. Szegö, Orthogonal Polynomials, 4th ed. (American Mathematical Society, Providence, 1975).
    • (1975) Orthogonal Polynomials
    • Szegö, G.1


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