메뉴 건너뛰기




Volumn 117, Issue 46, 2013, Pages 12146-12154

Reformulation and solution of the master equation for multiple-well chemical reactions

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL PROCESS; DETAILED BALANCE; ENERGY RELAXATION TIME; ISOMERIZATION REACTION; MASTER EQUATIONS; MULTIPLE WELLS; RATE COEFFICIENTS; REACTIVE COMPLEXES;

EID: 84888633529     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp4060704     Document Type: Article
Times cited : (527)

References (30)
  • 5
    • 0000588364 scopus 로고
    • Theory of Chemically Activated Unimolecular Reactions. Weak Collisions and Steady States
    • Schranz, H. W.; Nordholm, S. Theory of Chemically Activated Unimolecular Reactions. Weak Collisions and Steady States Chem. Phys. 1984, 87, 163-177
    • (1984) Chem. Phys. , vol.87 , pp. 163-177
    • Schranz, H.W.1    Nordholm, S.2
  • 6
    • 0001614646 scopus 로고
    • The Relationship between Recombination, Chemical Activation and Unimolecular Dissociation Rate Coefficients
    • Smith, S. C.; McEwan, M. J.; Gilbert, R. G. The Relationship between Recombination, Chemical Activation and Unimolecular Dissociation Rate Coefficients J. Chem. Phys. 1989, 90, 4265-4273
    • (1989) J. Chem. Phys. , vol.90 , pp. 4265-4273
    • Smith, S.C.1    McEwan, M.J.2    Gilbert, R.G.3
  • 7
    • 0031549597 scopus 로고    scopus 로고
    • Reversibility Relationship in Collision-Complex-Forming Bimolecular Reactions
    • Smith, S. C.; McEwan, M. J.; Brauman, J. I. Reversibility Relationship in Collision-Complex-Forming Bimolecular Reactions J. Phys. Chem. A 1997, 101, 7311-7314
    • (1997) J. Phys. Chem. A , vol.101 , pp. 7311-7314
    • Smith, S.C.1    McEwan, M.J.2    Brauman, J.I.3
  • 9
    • 6344255198 scopus 로고    scopus 로고
    • Some Observations Concerning Detailed Balance in Association/Dissociation Reactions
    • Miller, J. A.; Klippenstein, S. J. Some Observations Concerning Detailed Balance in Association/Dissociation Reactions J. Phys. Chem. A 2004, 108, 8296-8306
    • (2004) J. Phys. Chem. A , vol.108 , pp. 8296-8306
    • Miller, J.A.1    Klippenstein, S.J.2
  • 10
    • 0031558344 scopus 로고    scopus 로고
    • Multiple-Well Isomerization Diffusion Equation Solutions with a Shift and Invert Lanczos Algorithm
    • Gates, K. E.; Robertson, S. H.; Smith, S. C.; Pilling, M. J.; Beasley, M. S.; Maschhoff, K. J. Multiple-Well Isomerization Diffusion Equation Solutions with a Shift and Invert Lanczos Algorithm J. Phys. Chem. A 1997, 101, 5765-5769
    • (1997) J. Phys. Chem. A , vol.101 , pp. 5765-5769
    • Gates, K.E.1    Robertson, S.H.2    Smith, S.C.3    Pilling, M.J.4    Beasley, M.S.5    Maschhoff, K.J.6
  • 11
    • 0034238134 scopus 로고    scopus 로고
    • A Theoretical Analysis of the Reaction between Vinyl and Acetylene: Quantum Chemistry and Solution of the Master Equation
    • Miller, J. A.; Klippenstein, S. J.; Robertson, S. H. A Theoretical Analysis of the Reaction between Vinyl and Acetylene: Quantum Chemistry and Solution of the Master Equation J. Phys. Chem. A 2000, 104, 7525-7536
    • (2000) J. Phys. Chem. A , vol.104 , pp. 7525-7536
    • Miller, J.A.1    Klippenstein, S.J.2    Robertson, S.H.3
  • 12
    • 0034651262 scopus 로고    scopus 로고
    • A Master Equation Model for Bimolecular Reaction via Multi-Well Isomerizing Intermediates
    • Frankcombe, T. J.; Smith, S. C.; Gates, K. E.; Robertson, S. H. A Master Equation Model for Bimolecular Reaction via Multi-Well Isomerizing Intermediates Phys. Chem. Chem. Phys. 2000, 2, 793-803
    • (2000) Phys. Chem. Chem. Phys. , vol.2 , pp. 793-803
    • Frankcombe, T.J.1    Smith, S.C.2    Gates, K.E.3    Robertson, S.H.4
  • 13
    • 0037057238 scopus 로고    scopus 로고
    • From the Time-Dependent, Multiple-Well Master Equation to Phenomenological Rate Coefficients
    • Klippenstein, S. J.; Miller, J. A. From the Time-Dependent, Multiple-Well Master Equation to Phenomenological Rate Coefficients J. Phys. Chem. A 2002, 106, 9267-9277
    • (2002) J. Phys. Chem. A , vol.106 , pp. 9267-9277
    • Klippenstein, S.J.1    Miller, J.A.2
  • 15
    • 33749588177 scopus 로고    scopus 로고
    • Master Equation Methods in Gas Phase Chemical Kinetics
    • Miller, J. A.; Klippenstein, S. J. Master Equation Methods in Gas Phase Chemical Kinetics J. Phys. Chem. A 2006, 110, 10528-10544
    • (2006) J. Phys. Chem. A , vol.110 , pp. 10528-10544
    • Miller, J.A.1    Klippenstein, S.J.2
  • 16
    • 84862229591 scopus 로고    scopus 로고
    • Comment on "automatic Estimation of Pressure-Dependent Rate Coefficients"
    • Miller, J. A.; Klippenstein, S. J. Comment on "Automatic Estimation of Pressure-Dependent Rate Coefficients" Phys. Chem. Chem. Phys. 2012, 14, 8431-8433
    • (2012) Phys. Chem. Chem. Phys. , vol.14 , pp. 8431-8433
    • Miller, J.A.1    Klippenstein, S.J.2
  • 17
    • 84874819195 scopus 로고    scopus 로고
    • Determining Phenomenological Rate Coefficients from a Time-Dependent, Multiple-Well Master Equation: "species Reduction" at High Temperatures
    • Miller, J. A.; Klippenstein, S. J. Determining Phenomenological Rate Coefficients from a Time-Dependent, Multiple-Well Master Equation: "Species Reduction" at High Temperatures Phys. Chem. Chem. Phys. 2013, 15, 4744-4753
    • (2013) Phys. Chem. Chem. Phys. , vol.15 , pp. 4744-4753
    • Miller, J.A.1    Klippenstein, S.J.2
  • 18
    • 36749117998 scopus 로고
    • Stochastic Models of the Interconversion of Three or More Chemical Species
    • Bartis, J. T.; Widom, B. Stochastic Models of the Interconversion of Three or More Chemical Species J. Chem. Phys. 1974, 60, 3474-3482
    • (1974) J. Chem. Phys. , vol.60 , pp. 3474-3482
    • Bartis, J.T.1    Widom, B.2
  • 19
    • 84255176495 scopus 로고    scopus 로고
    • Automatic Estimation of Pressure-Dependent Rate Coefficients
    • Allen, J. W.; Goldsmith, C. F.; Green, W. H. Automatic Estimation of Pressure-Dependent Rate Coefficients Phys. Chem. Chem. Phys. 2012, 14, 1131-1155
    • (2012) Phys. Chem. Chem. Phys. , vol.14 , pp. 1131-1155
    • Allen, J.W.1    Goldsmith, C.F.2    Green, W.H.3
  • 21
    • 0035311610 scopus 로고    scopus 로고
    • Multiple-Well, Multiple-Path Unimolecular Reaction Systems. I. MultiWell Computer Program Suite
    • Barker, J. R. Multiple-Well, Multiple-Path Unimolecular Reaction Systems. I. MultiWell Computer Program Suite Int. J. Chem. Kinet. 2001, 33, 232-245
    • (2001) Int. J. Chem. Kinet. , vol.33 , pp. 232-245
    • Barker, J.R.1
  • 22
    • 60749110947 scopus 로고    scopus 로고
    • 4 Decomposition Kinetics Using a Kinetic Monte Carlo Approach
    • 4 Decomposition Kinetics Using a Kinetic Monte Carlo Approach J. Chem. Phys. 2009, 130, 074108
    • (2009) J. Chem. Phys. , vol.130 , pp. 074108
    • Barbato, A.1    Seghi, C.2    Cavallotti, C.3
  • 23
    • 34547655513 scopus 로고    scopus 로고
    • Master Equation Methods for Multiple Well Systems: Application to the 1-,2-Pentyl System
    • Robertson, S. H.; Pilling, M. J.; Jitariu, L. C.; Hiller, I. H. Master Equation Methods for Multiple Well Systems: Application to the 1-,2-Pentyl System Phys. Chem. Chem. Phys. 2007, 9, 4085-4097
    • (2007) Phys. Chem. Chem. Phys. , vol.9 , pp. 4085-4097
    • Robertson, S.H.1    Pilling, M.J.2    Jitariu, L.C.3    Hiller, I.H.4
  • 25
    • 0000995991 scopus 로고    scopus 로고
    • Incorporation of Non-Steady-State Unimolecular and Chemically Activated Kinetics into Complex Kinetic Schemes. 1. Isothermal Kinetics at Constant Pressure
    • Knyazev, V.; Tsang, W. Incorporation of Non-Steady-State Unimolecular and Chemically Activated Kinetics into Complex Kinetic Schemes. 1. Isothermal Kinetics at Constant Pressure J. Phys. Chem. A 1999, 103, 3944-3954
    • (1999) J. Phys. Chem. A , vol.103 , pp. 3944-3954
    • Knyazev, V.1    Tsang, W.2
  • 26
    • 36749114243 scopus 로고
    • Semiclassical Limit of Quantum Mechanical Transition State Theory for Nonseparable Systems
    • Miller, W. H. Semiclassical Limit of Quantum Mechanical Transition State Theory for Nonseparable Systems J. Chem. Phys. 1975, 62, 1899-1906
    • (1975) J. Chem. Phys. , vol.62 , pp. 1899-1906
    • Miller, W.H.1
  • 27
    • 84859595802 scopus 로고    scopus 로고
    • 2 + QOOH in Low-Temperature Ignition of Propane. 1. Temperature and Pressure Dependent Rate Coefficients
    • 2 + QOOH in Low-Temperature Ignition of Propane. 1. Temperature and Pressure Dependent Rate Coefficients J. Phys. Chem. A 2012, 116, 3325-3346
    • (2012) J. Phys. Chem. A , vol.116 , pp. 3325-3346
    • Goldsmith, C.F.1    Green, W.H.2    Klippenstein, S.J.3
  • 29
    • 84876699018 scopus 로고    scopus 로고
    • On the Separation of Timescales in Chemically Activated Reactions
    • Pinches, S. J.; da Silva, G. On the Separation of Timescales in Chemically Activated Reactions Int. J. Chem. Kinet. 2013, 45, 387-396
    • (2013) Int. J. Chem. Kinet. , vol.45 , pp. 387-396
    • Pinches, S.J.1    Da Silva, G.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.