메뉴 건너뛰기




Volumn 31, Issue 14-15, 2005, Pages 1083-1094

Molecular simulations as a tool for selection of kinetic hydrate inhibitors

Author keywords

Clathrate hydrates; Interfacial tension; Kinetic inhibitors; Molecular modelling; Multiphase system; Water

Indexed keywords

COMPUTER SIMULATION; MELTING; MOLECULAR DYNAMICS; MOLECULES; NATURAL GAS; SURFACE TENSION; WATER;

EID: 30344470811     PISSN: 08927022     EISSN: None     Source Type: Journal    
DOI: 10.1080/08927020500371324     Document Type: Article
Times cited : (23)

References (25)
  • 1
    • 0000142324 scopus 로고    scopus 로고
    • Molecular dynamics simulations of PVP kinetic inhibitor in liquid water and hydrate/liquid water systems
    • B. Kvamme, G. Huseby, O.K. Førrisdahl. Molecular dynamics simulations of PVP kinetic inhibitor in liquid water and hydrate/liquid water systems. Mol. Phys., 90, 979 (1997).
    • (1997) Mol. Phys. , vol.90 , pp. 979
    • Kvamme, B.1    Huseby, G.2    Førrisdahl, O.K.3
  • 2
    • 4243520855 scopus 로고    scopus 로고
    • Characteristics of the (III) growth planes of a type II gas hydrate and study of the mechanism of kinetic inhibition by poly(vinylpyrrolidone)
    • Toulose, France, June 2-6
    • T. Carver, M. Drew, P. Rodger. Characteristics of the (III) growth planes of a type II gas hydrate and study of the mechanism of kinetic inhibition by poly(vinylpyrrolidone) Proceedings of the Second International Conference on Natural Gas Hydrates, Toulose, France, June 2-6 pp. 319 (1996).
    • (1996) Proceedings of the Second International Conference on Natural Gas Hydrates , pp. 319
    • Carver, T.1    Drew, M.2    Rodger, P.3
  • 3
    • 33748622829 scopus 로고    scopus 로고
    • Characterisation of the (III) growth planes of a type II gas hydrate and study of the mechanism of kinetic inhibition by poly(vinylpyrrolidone)
    • T. Carver, M. Drew, P. Rodger. Characterisation of the (III) growth planes of a type II gas hydrate and study of the mechanism of kinetic inhibition by poly(vinylpyrrolidone). Faraday Trans., 92, 5029 (1996).
    • (1996) Faraday Trans. , vol.92 , pp. 5029
    • Carver, T.1    Drew, M.2    Rodger, P.3
  • 5
    • 0003052141 scopus 로고
    • Feste gashydrate II: Structur und raumchemie
    • M. von Stackelberg, H.R. Müller. Feste gashydrate II: structur und raumchemie. Z. Elektrochem., 58, 25 (1954).
    • (1954) Z. Elektrochem. , vol.58 , pp. 25
    • Von Stackelberg, M.1    Müller, H.R.2
  • 9
    • 0001400544 scopus 로고
    • 2O - Aqueous systems
    • 2O - aqueous systems. Comput. Phys., 42, 271 (1986).
    • (1986) Comput. Phys. , vol.42 , pp. 271
    • Laaksonen, A.1
  • 11
    • 0021515659 scopus 로고
    • Optimized intermolecular potential functions for liquid hydrocarbons
    • W.L. Jorgensen, J.D. Madura, C.J. Swenson. Optimized intermolecular potential functions for liquid hydrocarbons. J. Am. Chem. Soc., 106, 6638 (1984).
    • (1984) J. Am. Chem. Soc. , vol.106 , pp. 6638
    • Jorgensen, W.L.1    Madura, J.D.2    Swenson, C.J.3
  • 12
    • 0007818845 scopus 로고    scopus 로고
    • Investigation of structure, dynamics, and solvation in 1-octanol and its water-saturated solution-molecular-dynamics and free-energy perturbation studies
    • S.E. DeBolt, P.A. Kollman. Investigation of structure, dynamics, and solvation in 1-octanol and its water-saturated solution-molecular-dynamics and free-energy perturbation studies. J. Am. Chem. Soc., 117, 53165340.
    • J. Am. Chem. Soc. , vol.117 , pp. 53165340
    • DeBolt, S.E.1    Kollman, P.A.2
  • 13
    • 0025275903 scopus 로고
    • Molecular-dynamics simulation study of associations in aqueous-solutions of quinuclidine
    • A. Maliniak, A. Laaksonen, J. Korppitommola. Molecular-dynamics simulation study of associations in aqueous-solutions of quinuclidine. J. Am. Chem. Soc., 112, 86 (1990).
    • (1990) J. Am. Chem. Soc. , vol.112 , pp. 86
    • Maliniak, A.1    Laaksonen, A.2    Korppitommola, J.3
  • 15
    • 36549097979 scopus 로고
    • Molecular-dynamics calculation of the equation of state of alkanes
    • S. Toxvaerd. Molecular-dynamics calculation of the equation of state of alkanes. J. Chem. Phys., 93, 4290 (1990).
    • (1990) J. Chem. Phys. , vol.93 , pp. 4290
    • Toxvaerd, S.1
  • 16
    • 0034206682 scopus 로고    scopus 로고
    • DynaMix - A scalable portable parallel MD simulation package for arbitrary molecular mixtures
    • A.P. Lyubartsev, A.M. Laaksonen. DynaMix - a scalable portable parallel MD simulation package for arbitrary molecular mixtures. Comput. Phys. Commun., 128, 565 (2000).
    • (2000) Comput. Phys. Commun. , vol.128 , pp. 565
    • Lyubartsev, A.P.1    Laaksonen, A.M.2
  • 17
    • 36449003554 scopus 로고
    • Constant-pressure molecular-dynamics algorithms
    • G.J. Martyna, D.J. Tobias, M.L. Klein. Constant-pressure molecular-dynamics algorithms. J. Chem. Phys., 101, 4177 (1994).
    • (1994) J. Chem. Phys. , vol.101 , pp. 4177
    • Martyna, G.J.1    Tobias, D.J.2    Klein, M.L.3
  • 18
    • 0003036862 scopus 로고
    • Constant temperature molecular-dynamics methods
    • S. Nosé. Constant temperature molecular-dynamics methods. Prog. Theor. Phys. Suppl., 103, 1 (1991).
    • (1991) Prog. Theor. Phys. Suppl. , vol.103 , pp. 1
    • Nosé, S.1
  • 19
    • 0001538909 scopus 로고
    • Canonical dynamics-equilibrium phase-space distributions
    • W.G. Hoover. Canonical dynamics-equilibrium phase-space distributions. Phys. Rev. A, 31, 1695 (1985).
    • (1985) Phys. Rev. A , vol.31 , pp. 1695
    • Hoover, W.G.1
  • 20
    • 53549097388 scopus 로고
    • Leapfrog rotational algorithms
    • D. Fincham. Leapfrog rotational algorithms. Mol. Simul., 8, 165 (1992).
    • (1992) Mol. Simul. , vol.8 , pp. 165
    • Fincham, D.1
  • 23
    • 0001639844 scopus 로고    scopus 로고
    • Simulation of the hard-sphere crystal-melt interface
    • R.L. Davidchack, B.B. Laird. Simulation of the hard-sphere crystal-melt interface. J. Chem. Phys., 108, 9452 (1998).
    • (1998) J. Chem. Phys. , vol.108 , pp. 9452
    • Davidchack, R.L.1    Laird, B.B.2
  • 24
    • 0037045180 scopus 로고    scopus 로고
    • Ice 1h/water interface of the SPC/E model: Molecular dynamics simulations of the equilibrium basal and prism interfaces
    • T. Bryk, A.D.J. Haymet. Ice 1h/water interface of the SPC/E model: molecular dynamics simulations of the equilibrium basal and prism interfaces. J. Chem. Phys., 117, 10258 (2002).
    • (2002) J. Chem. Phys. , vol.117 , pp. 10258
    • Bryk, T.1    Haymet, A.D.J.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.