메뉴 건너뛰기




Volumn 40, Issue 3, 2009, Pages 416-427

Thermal decomposition process in algaenan of Botryococcus braunii race L. Part 2: Molecular dynamics simulations using the ReaxFF reactive force field

Author keywords

[No Author keywords available]

Indexed keywords

ALIPHATIC CHAINS; BOTRYOCOCCUS BRAUNII; CHEMICAL STRUCTURES; COMPUTATIONAL APPROACHES; COMPUTATIONAL EXPERIMENTS; DEGRADATION MECHANISMS; ESTER GROUPS; MD SIMULATIONS; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR MODELS; REACTIVE FORCE FIELDS; TEMPERATURE DEPENDENTS; THERMAL CRACKINGS; THERMAL DECOMPOSITION PROCESS; THERMAL DECOMPOSITIONS;

EID: 60249097248     PISSN: 01466380     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.orggeochem.2008.08.012     Document Type: Article
Times cited : (112)

References (38)
  • 1
    • 0029479798 scopus 로고
    • Closed pyrolyses of the isoprenoid algaenan of Botryococcus braunii, L race: Geochemical implications for derived kerogens
    • Behar F., Derenne S., and Largeau C. Closed pyrolyses of the isoprenoid algaenan of Botryococcus braunii, L race: Geochemical implications for derived kerogens. Geochimica et Cosmochimica Acta 59 (1995) 2983-2997
    • (1995) Geochimica et Cosmochimica Acta , vol.59 , pp. 2983-2997
    • Behar, F.1    Derenne, S.2    Largeau, C.3
  • 3
    • 0032902812 scopus 로고    scopus 로고
    • A high molecular weight complex lipid, aliphatic polyaldehyde tetraterpenediol polyacetal from Botryococcus braunii (L race)
    • Berthéas O., Metzger P., and Largeau C. A high molecular weight complex lipid, aliphatic polyaldehyde tetraterpenediol polyacetal from Botryococcus braunii (L race). Phytochemistry 50 (1999) 85-96
    • (1999) Phytochemistry , vol.50 , pp. 85-96
    • Berthéas, O.1    Metzger, P.2    Largeau, C.3
  • 4
    • 33644817086 scopus 로고
    • Empirical potential for hydrocarbons for use in simulating the chemical vapour deposition of diamond films
    • Brenner D.W. Empirical potential for hydrocarbons for use in simulating the chemical vapour deposition of diamond films. Physical Review B 42 (1990) 9458-9471
    • (1990) Physical Review B , vol.42 , pp. 9458-9471
    • Brenner, D.W.1
  • 5
    • 33644894526 scopus 로고    scopus 로고
    • Multiparadigm modeling of dynamical crack propagation in silicon using a reactive force field
    • Buehler M.J., van Duin A.C.T., and Goddard III W.A. Multiparadigm modeling of dynamical crack propagation in silicon using a reactive force field. Physical Revue Letters 96 (2006) 095505
    • (2006) Physical Revue Letters , vol.96 , pp. 095505
    • Buehler, M.J.1    van Duin, A.C.T.2    Goddard III, W.A.3
  • 6
    • 33644950517 scopus 로고    scopus 로고
    • Mechanical properties of connected carbon nanorings via molecular dynamics simulation
    • Chen N., Lusk M.T., van Duin A.C.T., and Goddard III W.A. Mechanical properties of connected carbon nanorings via molecular dynamics simulation. Physical Revue B 72 (2005) 085416
    • (2005) Physical Revue B , vol.72 , pp. 085416
    • Chen, N.1    Lusk, M.T.2    van Duin, A.C.T.3    Goddard III, W.A.4
  • 7
    • 18744389144 scopus 로고    scopus 로고
    • Simulations on the thermal decomposition of a poly(dimethylsiloxane) polymer using the ReaxFF Reactive Force Field
    • Chenoweth K., Cheung S., van Duin A.C.T., Goddard III W.A., and Kober E.M. Simulations on the thermal decomposition of a poly(dimethylsiloxane) polymer using the ReaxFF Reactive Force Field. Journal of American Chemical Society 127 (2005) 7192-7202
    • (2005) Journal of American Chemical Society , vol.127 , pp. 7192-7202
    • Chenoweth, K.1    Cheung, S.2    van Duin, A.C.T.3    Goddard III, W.A.4    Kober, E.M.5
  • 8
    • 39649123288 scopus 로고    scopus 로고
    • ReaxFF reactive force field for molecular dynamics simulations on hydrocarbon combustion
    • Chenoweth K., van Duin A.C.T., and Goddard III W.A. ReaxFF reactive force field for molecular dynamics simulations on hydrocarbon combustion. Journal of Physical Chemistry A 112 (2008) 1040-1053
    • (2008) Journal of Physical Chemistry A , vol.112 , pp. 1040-1053
    • Chenoweth, K.1    van Duin, A.C.T.2    Goddard III, W.A.3
  • 9
    • 42149099880 scopus 로고    scopus 로고
    • Improved transition path sampling methods for simulation of rare events
    • Chopra M., Malshe R., Reddy A.S., and de Pablo J.J. Improved transition path sampling methods for simulation of rare events. Journal of Chemical Physics 128 14 (2008) 144104
    • (2008) Journal of Chemical Physics , vol.128 , Issue.14 , pp. 144104
    • Chopra, M.1    Malshe, R.2    Reddy, A.S.3    de Pablo, J.J.4
  • 10
    • 33846471000 scopus 로고    scopus 로고
    • Predicting oil an gas compositional yields via chemical structure-chemical yield modelling (CS-CYM): part 1 - concepts and implementation
    • Freund H., Walters C.C., Kelemen S.R., Siskin M., Gorbaty M.L., Curry D.J., and Bence A.E. Predicting oil an gas compositional yields via chemical structure-chemical yield modelling (CS-CYM): part 1 - concepts and implementation. Organic Geochemistry 38 (2007) 288-305
    • (2007) Organic Geochemistry , vol.38 , pp. 288-305
    • Freund, H.1    Walters, C.C.2    Kelemen, S.R.3    Siskin, M.4    Gorbaty, M.L.5    Curry, D.J.6    Bence, A.E.7
  • 13
    • 20344381581 scopus 로고    scopus 로고
    • Optimization and application of lithium parameters for the reactive force field, ReaxFF
    • Han S.S., van Duin A.C.T., Goddard III W.A., and Lee H.M. Optimization and application of lithium parameters for the reactive force field, ReaxFF. Journal of Physical Chemistry A 109 (2005) 4575-4582
    • (2005) Journal of Physical Chemistry A , vol.109 , pp. 4575-4582
    • Han, S.S.1    van Duin, A.C.T.2    Goddard III, W.A.3    Lee, H.M.4
  • 14
    • 0003086240 scopus 로고
    • Physikalische Probleme der Inkohlung
    • Huck G., and Karweil J. Physikalische Probleme der Inkohlung. Brennstoff-Chemie 36 (1955) 1-11
    • (1955) Brennstoff-Chemie , vol.36 , pp. 1-11
    • Huck, G.1    Karweil, J.2
  • 16
    • 60249086569 scopus 로고    scopus 로고
    • Chemical structural and composition yields model for predicting hydrocarbon thermolysis products. US Patent Publication
    • No. 2004/0019437 ExxonMobil Upstraem Research Co, Houston, TX assignee, 21 claims, 10 pp
    • Kelemen, S.R., Freund, H., Siskin, M., Carry, D.J., Xiao, Y., Olmstead, W.N., Gorbaty, M.L., Bence, A.E., 2004. Chemical structural and composition yields model for predicting hydrocarbon thermolysis products. US Patent Publication No. 2004/0019437 ExxonMobil Upstraem Research Co., Houston, TX (assignee), 21 claims, 10 pp.
    • (2004)
    • Kelemen, S.R.1    Freund, H.2    Siskin, M.3    Carry, D.J.4    Xiao, Y.5    Olmstead, W.N.6    Gorbaty, M.L.7    Bence, A.E.8
  • 17
    • 60249099557 scopus 로고    scopus 로고
    • Stabilité thermique de composés hydroaromatiques et aromatiques des fluides pétroliers : Etude experimentale, modélisation théorique et cinétique
    • Leininger J.-P. Stabilité thermique de composés hydroaromatiques et aromatiques des fluides pétroliers : Etude experimentale, modélisation théorique et cinétique. Thèse de doctorat de l'Université Pierre et Marie Curie (2007) 253
    • (2007) Thèse de doctorat de l'Université Pierre et Marie Curie , pp. 253
    • Leininger, J.-P.1
  • 18
    • 39749128363 scopus 로고    scopus 로고
    • Two theoretical simulations of hydrocarbons thermal cracking: Reactive force field and density functional calculations
    • Leininger J.-P., Minot C., and Lorant F. Two theoretical simulations of hydrocarbons thermal cracking: Reactive force field and density functional calculations. Journal of Molecular Structure: THEOCHEM 852 (2008) 62-70
    • (2008) Journal of Molecular Structure: THEOCHEM , vol.852 , pp. 62-70
    • Leininger, J.-P.1    Minot, C.2    Lorant, F.3
  • 20
    • 33645686437 scopus 로고    scopus 로고
    • Dynamics of the dissociation of hydrogen on stepped platinum surfaces using the ReaxFF Reactive Force Field
    • Ludwig J., Vlachos D.G., van Duin A.C.T., and Goddard III W.A. Dynamics of the dissociation of hydrogen on stepped platinum surfaces using the ReaxFF Reactive Force Field. Journal of Physical Chemistry B 110 (2006) 4274-4282
    • (2006) Journal of Physical Chemistry B , vol.110 , pp. 4274-4282
    • Ludwig, J.1    Vlachos, D.G.2    van Duin, A.C.T.3    Goddard III, W.A.4
  • 21
    • 0342876686 scopus 로고
    • Electronegativity-equalization method for the calculation of atomic charges in molecules
    • Mortier W.J., Ghosh S.K., and Shankar S.J. Electronegativity-equalization method for the calculation of atomic charges in molecules. Journal of American Chemical Society 108 (1986) 4315
    • (1986) Journal of American Chemical Society , vol.108 , pp. 4315
    • Mortier, W.J.1    Ghosh, S.K.2    Shankar, S.J.3
  • 22
    • 0034815839 scopus 로고    scopus 로고
    • A model for lignin alteration-part I: a kinetic reaction-network model
    • Payne D.F., and Ortoleva P.J. A model for lignin alteration-part I: a kinetic reaction-network model. Organic Geochemistry 32 9 (2002) 1073-1085
    • (2002) Organic Geochemistry , vol.32 , Issue.9 , pp. 1073-1085
    • Payne, D.F.1    Ortoleva, P.J.2
  • 23
    • 0001349843 scopus 로고
    • Valence bond concepts applied to the molecular mechanics description of molecular shapes. 1. Application to nonhypervalent molecules of the p-block
    • Root D.M., Landis C.R., and Cleveland T. Valence bond concepts applied to the molecular mechanics description of molecular shapes. 1. Application to nonhypervalent molecules of the p-block. Journal of American Chemical Society 115 (1993) 4201-4209
    • (1993) Journal of American Chemical Society , vol.115 , pp. 4201-4209
    • Root, D.M.1    Landis, C.R.2    Cleveland, T.3
  • 26
    • 33748481964 scopus 로고
    • Charge equilibration for molecular-dynamics simulations
    • Rappé A.K., and Goddard III W.A. Charge equilibration for molecular-dynamics simulations. Journal of Physical Chemistry 95 (1991) 3358-3363
    • (1991) Journal of Physical Chemistry , vol.95 , pp. 3358-3363
    • Rappé, A.K.1    Goddard III, W.A.2
  • 27
    • 60249097579 scopus 로고    scopus 로고
    • Thermal decomposition process in algaenan of Botryococcus braunii race L. Part 1: experimental data and structural evolution
    • Salmon E., Behar F., Lorant F., Hatcher P.G., Metzger P., and Marquaire P.-M. Thermal decomposition process in algaenan of Botryococcus braunii race L. Part 1: experimental data and structural evolution. Organic Geochemistry 40 (2009) 400-415
    • (2009) Organic Geochemistry , vol.40 , pp. 400-415
    • Salmon, E.1    Behar, F.2    Lorant, F.3    Hatcher, P.G.4    Metzger, P.5    Marquaire, P.-M.6
  • 28
    • 0024866476 scopus 로고
    • Asphaltene reaction pathways - V. Chemical and mathematical modeling
    • Savage P.E., and Klein M.T. Asphaltene reaction pathways - V. Chemical and mathematical modeling. Chemical Engineering Science 44 (1989) 393-404
    • (1989) Chemical Engineering Science , vol.44 , pp. 393-404
    • Savage, P.E.1    Klein, M.T.2
  • 31
    • 16444366630 scopus 로고
    • New empirical approach for the structure and energy of covalent systems
    • Tersoff J. New empirical approach for the structure and energy of covalent systems. Journal of Physical Revue B 37 (1988) 6991
    • (1988) Journal of Physical Revue B , vol.37 , pp. 6991
    • Tersoff, J.1
  • 32
    • 0014496432 scopus 로고
    • Premières données sur les mécanismes et la cinétique de la formation du pétrole dans les bassins sédimentaires. Simulation d'un schéma réactionnel sur ordinateur
    • Tissot B. Premières données sur les mécanismes et la cinétique de la formation du pétrole dans les bassins sédimentaires. Simulation d'un schéma réactionnel sur ordinateur. Oil & Gas Science and Technology 24 (1969) 470-501
    • (1969) Oil & Gas Science and Technology , vol.24 , pp. 470-501
    • Tissot, B.1
  • 33
    • 12444287344 scopus 로고
    • Vers l'évaluation quantitative du pétrole formé dans les bassins sédimentaires
    • Tissot B. Vers l'évaluation quantitative du pétrole formé dans les bassins sédimentaires. Revue Association Français Technologie Pétrole 222 (1973) 27-31
    • (1973) Revue Association Français Technologie Pétrole , vol.222 , pp. 27-31
    • Tissot, B.1
  • 35
    • 0037242129 scopus 로고    scopus 로고
    • Computational chemical investigation into isorenieratene cyclisation
    • Van Duin A.C.T., and Sinninghe Damsté J.S. Computational chemical investigation into isorenieratene cyclisation. Organic Geochemistry 34 (2003) 515-526
    • (2003) Organic Geochemistry , vol.34 , pp. 515-526
    • Van Duin, A.C.T.1    Sinninghe Damsté, J.S.2
  • 36
  • 37
    • 84921076431 scopus 로고
    • Principal phase of oil formation. Moskow Univ. Vestnik 6, 3-6 (in Russian), English Translation
    • Vassoevich N.B., Korchagina, Yu I., Lopatin N.V., and Chernyshev V.V. Principal phase of oil formation. Moskow Univ. Vestnik 6, 3-6 (in Russian), English Translation. International Geology Review 12 (1969) 1276-1296
    • (1969) International Geology Review , vol.12 , pp. 1276-1296
    • Vassoevich, N.B.1    Korchagina2    Yu, I.3    Lopatin, N.V.4    Chernyshev, V.V.5
  • 38
    • 0018907574 scopus 로고
    • Time and temperature in petroleum formation/application of Lopatin's method to petroleum exploration
    • Waples D.W. Time and temperature in petroleum formation/application of Lopatin's method to petroleum exploration. American Association of Petroleum Geologists Bulletin 64 (1980) 916-926
    • (1980) American Association of Petroleum Geologists Bulletin , vol.64 , pp. 916-926
    • Waples, D.W.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.