메뉴 건너뛰기




Volumn 15, Issue 10, 2013, Pages 3583-3592

Molecular simulations of green leaf volatiles and atmospheric oxidants on air/water interfaces

Author keywords

[No Author keywords available]

Indexed keywords


EID: 84874074035     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/c3cp44090g     Document Type: Article
Times cited : (18)

References (92)
  • 1
    • 75749108262 scopus 로고    scopus 로고
    • Adsorption and Reaction of Trace Gas-Phase Organic Compounds on Atmospheric Water Film Surfaces: A Critical Review
    • D. J. Donaldson K. T. Valsaraj Adsorption and Reaction of Trace Gas-Phase Organic Compounds on Atmospheric Water Film Surfaces: A Critical Review Environ. Sci. Technol. 2010 44 865 873
    • (2010) Environ. Sci. Technol. , vol.44 , pp. 865-873
    • Donaldson, D.J.1    Valsaraj, K.T.2
  • 2
    • 0037199949 scopus 로고    scopus 로고
    • Air-Snow Interactions and Atmospheric Chemistry
    • F. Dominé P. B. Shepson Air-Snow Interactions and Atmospheric Chemistry Science 2002 297 1506 1510
    • (2002) Science , vol.297 , pp. 1506-1510
    • Dominé, F.1    Shepson, P.B.2
  • 4
    • 77956035338 scopus 로고    scopus 로고
    • Heterogeneous oxidation of atmospheric aerosol particles by gas-phase radicals
    • I. J. George J. P. D. Abbatt Heterogeneous oxidation of atmospheric aerosol particles by gas-phase radicals Nat. Chem. 2010 2 713 722
    • (2010) Nat. Chem. , vol.2 , pp. 713-722
    • George, I.J.1    Abbatt, J.P.D.2
  • 7
    • 56449095332 scopus 로고    scopus 로고
    • Atmospheric organic particulate matter: From smoke to secondary organic aerosol
    • N. M. Donahue A. L. Robinson S. N. Pandis Atmospheric organic particulate matter: from smoke to secondary organic aerosol Atmos. Environ. 2009 43 94 106
    • (2009) Atmos. Environ. , vol.43 , pp. 94-106
    • Donahue, N.M.1    Robinson, A.L.2    Pandis, S.N.3
  • 8
    • 44649155674 scopus 로고    scopus 로고
    • Aerosol-cloud-precipitation interactions. Part 1. The nature and sources of cloud-active aerosols
    • M. O. Andreae D. Rosenfeld Aerosol-cloud-precipitation interactions. Part 1. The nature and sources of cloud-active aerosols Earth-Sci. Rev. 2008 89 13 41
    • (2008) Earth-Sci. Rev. , vol.89 , pp. 13-41
    • Andreae, M.O.1    Rosenfeld, D.2
  • 9
    • 43049158155 scopus 로고    scopus 로고
    • Chemistry of secondary organic aerosol: Formation and evolution of low-volatility organics in the atmosphere
    • J. H. Kroll J. H. Seinfeld Chemistry of secondary organic aerosol: formation and evolution of low-volatility organics in the atmosphere Atmos. Environ. 2008 42 3593 3624
    • (2008) Atmos. Environ. , vol.42 , pp. 3593-3624
    • Kroll, J.H.1    Seinfeld, J.H.2
  • 10
    • 28244437020 scopus 로고    scopus 로고
    • Atmospheric aerosols: Composition, transformation, climate and health effects
    • U. Poschl Atmospheric aerosols: composition, transformation, climate and health effects Angew. Chem., Int. Ed. 2005 44 7520 7540
    • (2005) Angew. Chem., Int. Ed. , vol.44 , pp. 7520-7540
    • Poschl, U.1
  • 12
    • 29444459247 scopus 로고    scopus 로고
    • Monitoring of fogwater chemistry in the gulf coast urban industrial corridor: Baton Rouge (Louisiana)
    • S. Raja R. Ravikrishna R. R. Kommalapati K. T. Valsaraj Monitoring of fogwater chemistry in the gulf coast urban industrial corridor: Baton Rouge (Louisiana) Environ. Monit. Assess. 2005 110 99 120
    • (2005) Environ. Monit. Assess. , vol.110 , pp. 99-120
    • Raja, S.1    Ravikrishna, R.2    Kommalapati, R.R.3    Valsaraj, K.T.4
  • 13
    • 0346391045 scopus 로고    scopus 로고
    • Direct Observation of the Kinetics of an Atmospherically Important Reaction at the Air-Aqueous Interface
    • B. T. Mmereki D. J. Donaldson Direct Observation of the Kinetics of an Atmospherically Important Reaction at the Air-Aqueous Interface J. Phys. Chem. A 2003 107 11038 11042
    • (2003) J. Phys. Chem. A , vol.107 , pp. 11038-11042
    • Mmereki, B.T.1    Donaldson, D.J.2
  • 16
    • 41149154333 scopus 로고    scopus 로고
    • Characterisation of solvent extractable organic constituents in atmospheric particulate matter: An overview
    • C. A. Alves Characterisation of solvent extractable organic constituents in atmospheric particulate matter: an overview An. Acad. Bras. Cienc. 2008 80 1 21 82
    • (2008) An. Acad. Bras. Cienc. , vol.80 , Issue.1 , pp. 21-82
    • Alves, C.A.1
  • 18
    • 33746906658 scopus 로고    scopus 로고
    • Uptake and UV-Photooxidation of Gas-phase PAHs on the Surface of Atmospheric Water Films. 1. Naphthalene
    • J. Chen F. S. Ehrenhauser K. T. Valsaraj M. J. Wornat Uptake and UV-Photooxidation of Gas-phase PAHs on the Surface of Atmospheric Water Films. 1. Naphthalene J. Phys. Chem. A 2006 110 9161 9168
    • (2006) J. Phys. Chem. A , vol.110 , pp. 9161-9168
    • Chen, J.1    Ehrenhauser, F.S.2    Valsaraj, K.T.3    Wornat, M.J.4
  • 19
    • 34250365845 scopus 로고    scopus 로고
    • Uptake and UV-Photooxidation of Gas-Phase Polyaromatic Hydrocarbons on the Surface of Atmospheric Water Films. 2. Effects of Dissolved Surfactants on Naphthalene Photooxidation
    • J. Chen K. T. Valsaraj Uptake and UV-Photooxidation of Gas-Phase Polyaromatic Hydrocarbons on the Surface of Atmospheric Water Films. 2. Effects of Dissolved Surfactants on Naphthalene Photooxidation J. Phys. Chem. A 2007 111 4289 4296
    • (2007) J. Phys. Chem. A , vol.111 , pp. 4289-4296
    • Chen, J.1    Valsaraj, K.T.2
  • 20
    • 0029663016 scopus 로고    scopus 로고
    • Water-soluble organics in atmospheric particles: A critical review of the literature and application of thermodynamics to identify candidate compounds
    • P. Saxena L. M. Hildemann Water-soluble organics in atmospheric particles: a critical review of the literature and application of thermodynamics to identify candidate compounds J. Atmos. Chem. 1996 24 1 57 109
    • (1996) J. Atmos. Chem. , vol.24 , Issue.1 , pp. 57-109
    • Saxena, P.1    Hildemann, L.M.2
  • 21
    • 12344324634 scopus 로고    scopus 로고
    • Organic contaminants in mountains
    • G. L. Daly F. Wania Organic contaminants in mountains Environ. Sci. Technol. 2005 39 385 398
    • (2005) Environ. Sci. Technol. , vol.39 , pp. 385-398
    • Daly, G.L.1    Wania, F.2
  • 22
    • 84889337346 scopus 로고    scopus 로고
    • Biogenic VOCs
    • ed. R. Koppelman, Blackwell Publishers, Ames, Iowa
    • A. Steiner, A. L. Goldstein, Biogenic VOCs in VOCs in the Environment, ed., R. Koppelman, Blackwell Publishers, Ames, Iowa, 2007, pp. 82-128
    • (2007) VOCs in the Environment , pp. 82-128
    • Steiner, A.1    Goldstein, A.L.2
  • 23
    • 77954658730 scopus 로고    scopus 로고
    • Characterization of dissolved organic matter in fogwater by excitation-emission matrix fluorescence spectroscopy
    • J. E. Birdwell K. T. Valsaraj Characterization of dissolved organic matter in fogwater by excitation-emission matrix fluorescence spectroscopy Atmos. Environ. 2010 44 27 3246 3253
    • (2010) Atmos. Environ. , vol.44 , Issue.27 , pp. 3246-3253
    • Birdwell, J.E.1    Valsaraj, K.T.2
  • 25
    • 0000507285 scopus 로고    scopus 로고
    • Atmospheric chemistry of biogenic organic compounds
    • R. Atkinson J. Arey Atmospheric chemistry of biogenic organic compounds Acc. Chem. Res. 1998 31 9 574 583
    • (1998) Acc. Chem. Res. , vol.31 , Issue.9 , pp. 574-583
    • Atkinson, R.1    Arey, J.2
  • 26
    • 43649093158 scopus 로고    scopus 로고
    • Approaches for quantifying reactive and low-volatility biogenic organic compound emissions by vegetation enclosure techniques-part A
    • J. Ortega D. Helmig Approaches for quantifying reactive and low-volatility biogenic organic compound emissions by vegetation enclosure techniques-part A Chemosphere 2008 72 343 364
    • (2008) Chemosphere , vol.72 , pp. 343-364
    • Ortega, J.1    Helmig, D.2
  • 28
    • 33745713468 scopus 로고    scopus 로고
    • Global secondary organic aerosol from isoprene oxidation
    • D. K. Henze J. H. Seinfeld Global secondary organic aerosol from isoprene oxidation Geophys. Res. Lett. 2006 33 L09812
    • (2006) Geophys. Res. Lett. , vol.33 , pp. 09812
    • Henze, D.K.1    Seinfeld, J.H.2
  • 30
    • 33847609559 scopus 로고    scopus 로고
    • Known and unexplored organic constituents in the earth's atmosphere
    • A. H. Goldstein I. E. Galbally Known and unexplored organic constituents in the earth's atmosphere Environ. Sci. Technol. 2007 41 1514 1521
    • (2007) Environ. Sci. Technol. , vol.41 , pp. 1514-1521
    • Goldstein, A.H.1    Galbally, I.E.2
  • 31
    • 0034849970 scopus 로고    scopus 로고
    • Seasonal patterns of non-terpenoid C6-C10 VOC emission from seven Mediterranean woody species
    • J. Penuelas J. Llusia Seasonal patterns of non-terpenoid C6-C10 VOC emission from seven Mediterranean woody species Chemosphere 2001 45 237 244
    • (2001) Chemosphere , vol.45 , pp. 237-244
    • Penuelas, J.1    Llusia, J.2
  • 32
    • 0028971275 scopus 로고
    • Hydrocarbon emissions from natural vegetation in California's South Coast Air Basin
    • J. Arey D. E. Crowley M. Crowley M. Resketo J. Lester Hydrocarbon emissions from natural vegetation in California's South Coast Air Basin Atmos. Environ. 1995 29 2977 2988
    • (1995) Atmos. Environ. , vol.29 , pp. 2977-2988
    • Arey, J.1    Crowley, D.E.2    Crowley, M.3    Resketo, M.4    Lester, J.5
  • 33
    • 0028990320 scopus 로고
    • Relative contribution of oxygenated hydrocarbons to the total biogenic VOC emissions of selected mid-European agricultural and natural plant species
    • G. König M. Brunda H. Puxbaum C. N. Hewitt S. C. Duckham J. Rudolph Relative contribution of oxygenated hydrocarbons to the total biogenic VOC emissions of selected mid-European agricultural and natural plant species Atmos. Environ. 1995 29 861 874
    • (1995) Atmos. Environ. , vol.29 , pp. 861-874
    • König, G.1    Brunda, M.2    Puxbaum, H.3    Hewitt, C.N.4    Duckham, S.C.5    Rudolph, J.6
  • 34
    • 0348049767 scopus 로고    scopus 로고
    • Flux of organic compounds from grass measured by relaxed eddy accumulation technique
    • M. Olofsson B. Ek-Olausson E. Ljungström S. Langer Flux of organic compounds from grass measured by relaxed eddy accumulation technique J. Environ. Monit. 2003 5 6 963 970
    • (2003) J. Environ. Monit. , vol.5 , Issue.6 , pp. 963-970
    • Olofsson, M.1    Ek-Olausson, B.2    Ljungström, E.3    Langer, S.4
  • 35
    • 0001330565 scopus 로고
    • Volatiles released from individual spruce bark beetle entrance holes
    • G. Birgersson G. Bergström Volatiles released from individual spruce bark beetle entrance holes J. Chem. Ecol. 1989 15 2465 2483
    • (1989) J. Chem. Ecol. , vol.15 , pp. 2465-2483
    • Birgersson, G.1    Bergström, G.2
  • 36
    • 0000740238 scopus 로고
    • Biosynthesis of 2-methyl-3-buten-2-ol, a pheromone component of Ips typographus (Coleoptera: Scolytidae)
    • B. S. Lanne P. Ivarsson P. Johnsson G. Bergström A. B. Wassgren Biosynthesis of 2-methyl-3-buten-2-ol, a pheromone component of Ips typographus (Coleoptera: Scolytidae) Insect Biochem. 1989 19 163 167
    • (1989) Insect Biochem. , vol.19 , pp. 163-167
    • Lanne, B.S.1    Ivarsson, P.2    Johnsson, P.3    Bergström, G.4    Wassgren, A.B.5
  • 37
    • 0032461958 scopus 로고    scopus 로고
    • Emission of 2-methyl-3-buten-2-ol by pines: A potentially large natural source of reactive carbon in the atmosphere
    • P. Harley V. Fridd-Stroud J. Greenberg A. Guenther P. Vasconcellos Emission of 2-methyl-3-buten-2-ol by pines: a potentially large natural source of reactive carbon in the atmosphere J. Geophys. Res. 1998 103 D19 25479 25486
    • (1998) J. Geophys. Res. , vol.103 , Issue.D19 , pp. 25479-25486
    • Harley, P.1    Fridd-Stroud, V.2    Greenberg, J.3    Guenther, A.4    Vasconcellos, P.5
  • 38
    • 0033589494 scopus 로고    scopus 로고
    • Canopy fluxes of 2-methyl-3-buten-2-ol over a ponderosa pine forest by relaxed eddy accumulation: Field data and model comparison
    • B. Baker A. Guenther J. Greenberg A. Goldstein R. Fall Canopy fluxes of 2-methyl-3-buten-2-ol over a ponderosa pine forest by relaxed eddy accumulation: field data and model comparison J. Geophys. Res. 1999 104 D21 26107 26114
    • (1999) J. Geophys. Res. , vol.104 , Issue.D21 , pp. 26107-26114
    • Baker, B.1    Guenther, A.2    Greenberg, J.3    Goldstein, A.4    Fall, R.5
  • 39
    • 0033626818 scopus 로고    scopus 로고
    • Canopy and leaf level 2-methyl-3-buten-2-ol fluxes from a ponderosa pine plantation
    • G. W. Schade A. H. Goldstein D. W. Gray M. T. Lerdau Canopy and leaf level 2-methyl-3-buten-2-ol fluxes from a ponderosa pine plantation Atmos. Environ. 2000 34 3535 3544
    • (2000) Atmos. Environ. , vol.34 , pp. 3535-3544
    • Schade, G.W.1    Goldstein, A.H.2    Gray, D.W.3    Lerdau, M.T.4
  • 40
    • 0035083617 scopus 로고    scopus 로고
    • Fluxes of oxygenated volatile organic compounds from a ponderosa pine plantation
    • G. W. Schade A. H. Goldstein Fluxes of oxygenated volatile organic compounds from a ponderosa pine plantation J. Geophys. Res. 2001 106 D3 3111 3124
    • (2001) J. Geophys. Res. , vol.106 , Issue.D3 , pp. 3111-3124
    • Schade, G.W.1    Goldstein, A.H.2
  • 41
    • 17644399482 scopus 로고    scopus 로고
    • Temperature and light dependence of the VOC emissions of Scots pine
    • V. Tarvainen Temperature and light dependence of the VOC emissions of Scots pine Atmos. Chem. Phys. 2005 5 989 998
    • (2005) Atmos. Chem. Phys. , vol.5 , pp. 989-998
    • Tarvainen, V.1
  • 42
    • 0345403313 scopus 로고
    • Field deployment of a GC-MS system for determination of biogenic hydrocarbons in vegetation enclosures and ambient air (abstract)
    • P. Zimmerman W. Pollock A. Guenther H. Westberg Field deployment of a GC-MS system for determination of biogenic hydrocarbons in vegetation enclosures and ambient air (abstract) Trans., Am. Geophys. Union 1991 72 88
    • (1991) Trans., Am. Geophys. Union , vol.72 , pp. 88
    • Zimmerman, P.1    Pollock, W.2    Guenther, A.3    Westberg, H.4
  • 44
    • 0027845539 scopus 로고
    • The observation of a C5 alcohol emission in a North American pine forest
    • P. D. Goldan W. C. Kuster F. C. Fehsenfeld The observation of a C5 alcohol emission in a North American pine forest Geophys. Res. Lett. 1993 20 1039 1042
    • (1993) Geophys. Res. Lett. , vol.20 , pp. 1039-1042
    • Goldan, P.D.1    Kuster, W.C.2    Fehsenfeld, F.C.3
  • 45
    • 17244374596 scopus 로고    scopus 로고
    • In situ measurements of C2-C10 volatile organic compounds above a Sierra Nevada ponderosa pine plantation
    • M. S. Lamanna A. H. Goldstein In situ measurements of C2-C10 volatile organic compounds above a Sierra Nevada ponderosa pine plantation J. Geophys. Res. 1999 104 D7 247 262
    • (1999) J. Geophys. Res. , vol.104 , Issue.D7 , pp. 247-262
    • Lamanna, M.S.1    Goldstein, A.H.2
  • 46
    • 0001264673 scopus 로고
    • Reaction of Methylbutenol with the OH Radical: Mechanism and Atmospheric Implications
    • Y. Rudich R. Talukdar J. B. Burkholder A. R. Ravishankara Reaction of Methylbutenol with the OH Radical: Mechanism and Atmospheric Implications J. Phys. Chem. 1995 99 12188 12194
    • (1995) J. Phys. Chem. , vol.99 , pp. 12188-12194
    • Rudich, Y.1    Talukdar, R.2    Burkholder, J.B.3    Ravishankara, A.R.4
  • 47
  • 49
    • 0032462782 scopus 로고    scopus 로고
    • Rate and mechanism of the reactions of OH and Cl with 2-methyl-3-buten-2-ol
    • C. Ferronato J. J. Orlando G. S. Tyndall Rate and mechanism of the reactions of OH and Cl with 2-methyl-3-buten-2-ol J. Geophys. Res. 1998 103 25579 25586
    • (1998) J. Geophys. Res. , vol.103 , pp. 25579-25586
    • Ferronato, C.1    Orlando, J.J.2    Tyndall, G.S.3
  • 50
    • 0033180876 scopus 로고    scopus 로고
    • Products and mechanisms of the gas-phase reactions of OH radicals and O3 with 2-methyl-3-buten-2-ol
    • A. Alvarado E. C. Tuazon S. M. Aschmann J. Arey R. Atkinson Products and mechanisms of the gas-phase reactions of OH radicals and O3 with 2-methyl-3-buten-2-ol Atmos. Environ. 1999 33 2893 2905
    • (1999) Atmos. Environ. , vol.33 , pp. 2893-2905
    • Alvarado, A.1    Tuazon, E.C.2    Aschmann, S.M.3    Arey, J.4    Atkinson, R.5
  • 51
    • 0037492437 scopus 로고    scopus 로고
    • Hydroxyaldehyde products from hydroxyl radical reactions of Z-3-hexen-1-ol and 2-methyl-3-buten-2-ol quantified by SPME and APIMS
    • F. A. Reisen S. M. Aschmann R. Atkinson J. Arey Hydroxyaldehyde products from hydroxyl radical reactions of Z-3-hexen-1-ol and 2-methyl-3-buten-2-ol quantified by SPME and APIMS Environ. Sci. Technol. 2003 37 4664 4671
    • (2003) Environ. Sci. Technol. , vol.37 , pp. 4664-4671
    • Reisen, F.A.1    Aschmann, S.M.2    Atkinson, R.3    Arey, J.4
  • 52
    • 33845421041 scopus 로고    scopus 로고
    • Simulation chamber studies of the atmospheric oxidation of 2-methyl-3-buten-2-ol: Reaction with hydroxyl radicals and ozone under a variety of conditions
    • N. Carrasco J. F. Doussin M. O'Connor J. C. Wenger B. Picquet-Varrault R. Durand-Jolibois P. Carlier Simulation chamber studies of the atmospheric oxidation of 2-methyl-3-buten-2-ol: reaction with hydroxyl radicals and ozone under a variety of conditions J. Atmos. Chem. 2007 56 33 55
    • (2007) J. Atmos. Chem. , vol.56 , pp. 33-55
    • Carrasco, N.1    Doussin, J.F.2    O'Connor, M.3    Wenger, J.C.4    Picquet-Varrault, B.5    Durand-Jolibois, R.6    Carlier, P.7
  • 53
    • 0001069454 scopus 로고
    • Fourier transform infrared study of the kinetics of mechanisms for the Cl-atom- and HO-radical-initiated oxidation of glycolaldehyde
    • H. Niki P. D. Maker C. M. Savage M. D. Hurley Fourier transform infrared study of the kinetics of mechanisms for the Cl-atom- and HO-radical-initiated oxidation of glycolaldehyde J. Phys. Chem. 1987 91 2174 2178
    • (1987) J. Phys. Chem. , vol.91 , pp. 2174-2178
    • Niki, H.1    Maker, P.D.2    Savage, C.M.3    Hurley, M.D.4
  • 55
    • 20344363179 scopus 로고    scopus 로고
    • Photolysis and OH-initiated oxidation of glycolaldehyde under atmospheric conditions
    • I. M. A. Magneron G. Le Bras G. K. Moortgat A. Horowitz K. Wirtz Photolysis and OH-initiated oxidation of glycolaldehyde under atmospheric conditions J. Phys. Chem. 2005 109 4552 4561
    • (2005) J. Phys. Chem. , vol.109 , pp. 4552-4561
    • Magneron, I.M.A.1    Le Bras, G.2    Moortgat, G.K.3    Horowitz, A.4    Wirtz, K.5
  • 56
    • 33846654410 scopus 로고    scopus 로고
    • Mechanism of the OH-initiated oxidation of glycolaldehyde over the temperature range 233-296 K
    • N. I. Butkovskaya N. Pouvesle A. Kukui G. Le Bras Mechanism of the OH-initiated oxidation of glycolaldehyde over the temperature range 233-296 K J. Phys. Chem. A 2006 110 13492 13499
    • (2006) J. Phys. Chem. A , vol.110 , pp. 13492-13499
    • Butkovskaya, N.I.1    Pouvesle, N.2    Kukui, A.3    Le Bras, G.4
  • 58
    • 21444445731 scopus 로고    scopus 로고
    • Reactive uptake of glyoxal by particulate matter
    • J. Liggio S.-M. Li R. McLaren Reactive uptake of glyoxal by particulate matter J. Geophys. Res. 2005 110 D10304
    • (2005) J. Geophys. Res. , vol.110 , pp. 10304
    • Liggio, J.1    Li, S.-M.2    McLaren, R.3
  • 59
    • 31344465456 scopus 로고    scopus 로고
    • Chamber studies of secondary organic aerosol growth by reactive uptake of simple carbonyl compounds
    • J. H. Kroll N. L. Ng S. M. Murphy V. Varutbangkul R. C. Flagan J. H. Seinfeld Chamber studies of secondary organic aerosol growth by reactive uptake of simple carbonyl compounds J. Geophys. Res. 2005 110 D23207
    • (2005) J. Geophys. Res. , vol.110 , pp. 23207
    • Kroll, J.H.1    Ng, N.L.2    Murphy, S.M.3    Varutbangkul, V.4    Flagan, R.C.5    Seinfeld, J.H.6
  • 64
    • 0032757839 scopus 로고    scopus 로고
    • Modeling atmospheric chemistry: Interactions between gas-phase species and liquid cloud/aerosol particles
    • R. Sander Modeling atmospheric chemistry: interactions between gas-phase species and liquid cloud/aerosol particles Surv. Geophys. 1999 20 1 31
    • (1999) Surv. Geophys. , vol.20 , pp. 1-31
    • Sander, R.1
  • 67
    • 46249092554 scopus 로고    scopus 로고
    • GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation
    • B. Hess C. Kutzner D. van der Spoel E. Lindahl GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation J. Chem. Theory Comput. 2008 4 435 447
    • (2008) J. Chem. Theory Comput. , vol.4 , pp. 435-447
    • Hess, B.1    Kutzner, C.2    Van Der Spoel, D.3    Lindahl, E.4
  • 69
    • 0029912748 scopus 로고    scopus 로고
    • Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
    • W. L. Jorgensen D. S. Maxwell J. Tirado-Rives Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids J. Am. Chem. Soc. 1996 118 11225 11236
    • (1996) J. Am. Chem. Soc. , vol.118 , pp. 11225-11236
    • Jorgensen, W.L.1    Maxwell, D.S.2    Tirado-Rives, J.3
  • 71
    • 0034641331 scopus 로고    scopus 로고
    • Partitioning of alkane and alcohol solutes between water and (dry or wet) 1-octanol
    • B. Chen J. I. Siepmann Partitioning of alkane and alcohol solutes between water and (dry or wet) 1-octanol J. Am. Chem. Soc. 2000 122 6464 6467
    • (2000) J. Am. Chem. Soc. , vol.122 , pp. 6464-6467
    • Chen, B.1    Siepmann, J.I.2
  • 72
    • 33644902649 scopus 로고    scopus 로고
    • Microscopic structure and solvation in dry and wet octanol
    • B. Chen J. I. Siepmann Microscopic structure and solvation in dry and wet octanol J. Phys. Chem. B 2006 110 3555 3563
    • (2006) J. Phys. Chem. B , vol.110 , pp. 3555-3563
    • Chen, B.1    Siepmann, J.I.2
  • 74
    • 84863705799 scopus 로고    scopus 로고
    • Direct calculation of 1-octanol-water partition coefficients from adaptive biasing force molecular dynamics simulations
    • N. Bhatnagar G. Kamath I. Chelst J. J. Potoff Direct calculation of 1-octanol-water partition coefficients from adaptive biasing force molecular dynamics simulations J. Chem. Phys. 2012 137 014502
    • (2012) J. Chem. Phys. , vol.137 , pp. 014502
    • Bhatnagar, N.1    Kamath, G.2    Chelst, I.3    Potoff, J.J.4
  • 75
    • 0141990949 scopus 로고    scopus 로고
    • Extremely precise free energy calculations of amino acid side chain analogs: Comparison of common molecular mechanics force fields for proteins
    • M. R. Shirts J. W. Pitera W. C. Swope V. S. Pande Extremely precise free energy calculations of amino acid side chain analogs: comparison of common molecular mechanics force fields for proteins J. Chem. Phys. 2003 119 5740 5761
    • (2003) J. Chem. Phys. , vol.119 , pp. 5740-5761
    • Shirts, M.R.1    Pitera, J.W.2    Swope, W.C.3    Pande, V.S.4
  • 76
    • 84862858652 scopus 로고    scopus 로고
    • Organic molecules on the surface of water droplets-an energetic perspective
    • J. S. Hub C. Caleman D. van der Spoel Organic molecules on the surface of water droplets-an energetic perspective Phys. Chem. Chem. Phys. 2012 14 9537 9545
    • (2012) Phys. Chem. Chem. Phys. , vol.14 , pp. 9537-9545
    • Hub, J.S.1    Caleman, C.2    Van Der Spoel, D.3
  • 77
    • 5244304444 scopus 로고
    • Efficient estimation of free energy differences from Monte Carlo data
    • C. H. Bennett Efficient estimation of free energy differences from Monte Carlo data J. Comput. Phys. 1976 22 245 268
    • (1976) J. Comput. Phys. , vol.22 , pp. 245-268
    • Bennett, C.H.1
  • 78
    • 33846086933 scopus 로고    scopus 로고
    • Canonical sampling through velocity rescaling
    • G. Bussi D. Donadio M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 2007 126 014101
    • (2007) J. Chem. Phys. , vol.126 , pp. 014101
    • Bussi, G.1    Donadio, D.2    Parrinello, M.3
  • 79
    • 0037058070 scopus 로고    scopus 로고
    • Computational Study of Ion Binding to the Liquid Interface of Water
    • L. X. Dang Computational Study of Ion Binding to the Liquid Interface of Water J. Phys. Chem. B 2002 106 10388 10394
    • (2002) J. Phys. Chem. B , vol.106 , pp. 10388-10394
    • Dang, L.X.1
  • 80
    • 33846406882 scopus 로고    scopus 로고
    • A comparison of methods to compute the potential of mean force
    • D. Trzesniak A. P. E. Kunz W. F. van Gunsteren A comparison of methods to compute the potential of mean force ChemPhysChem 2007 8 162 169
    • (2007) ChemPhysChem , vol.8 , pp. 162-169
    • Trzesniak, D.1    Kunz, A.P.E.2    Van Gunsteren, W.F.3
  • 81
    • 65249121837 scopus 로고    scopus 로고
    • Surface Activity of Amphiphilic Helical beta-Peptides from Molecular Dynamics Simulation
    • C. A. Miller N. L. Abbott J. J. de Pablo Surface Activity of Amphiphilic Helical beta-Peptides from Molecular Dynamics Simulation Langmuir 2009 25 2811 2823
    • (2009) Langmuir , vol.25 , pp. 2811-2823
    • Miller, C.A.1    Abbott, N.L.2    De Pablo, J.J.3
  • 83
    • 80051912101 scopus 로고    scopus 로고
    • A Molecular Simulation Study of the Adsorption of Naphthalene and Ozone on Atmospheric Air/Ice Interfaces
    • T. P. Liyana-Arachchi K. T. Valsaraj F. R. Hung A Molecular Simulation Study of the Adsorption of Naphthalene and Ozone on Atmospheric Air/Ice Interfaces J. Phys. Chem. A 2011 115 9226 9236
    • (2011) J. Phys. Chem. A , vol.115 , pp. 9226-9236
    • Liyana-Arachchi, T.P.1    Valsaraj, K.T.2    Hung, F.R.3
  • 84
    • 84858309128 scopus 로고    scopus 로고
    • Adsorption of Naphthalene and Ozone on Atmospheric Air/Ice Interfaces Coated with Surfactants: A Molecular Simulation Study
    • T. P. Liyana-Arachchi K. T. Valsaraj F. R. Hung Adsorption of Naphthalene and Ozone on Atmospheric Air/Ice Interfaces Coated with Surfactants: A Molecular Simulation Study J. Phys. Chem. A 2012 116 2519 2528
    • (2012) J. Phys. Chem. A , vol.116 , pp. 2519-2528
    • Liyana-Arachchi, T.P.1    Valsaraj, K.T.2    Hung, F.R.3
  • 85
    • 84866411740 scopus 로고    scopus 로고
    • Ice Growth from Supercooled Aqueous Solutions of Benzene, Naphthalene, and Phenanthrene
    • T. P. Liyana-Arachchi K. T. Valsaraj F. R. Hung Ice Growth from Supercooled Aqueous Solutions of Benzene, Naphthalene, and Phenanthrene J. Phys. Chem. A 2012 116 8539 8546
    • (2012) J. Phys. Chem. A , vol.116 , pp. 8539-8546
    • Liyana-Arachchi, T.P.1    Valsaraj, K.T.2    Hung, F.R.3
  • 86
    • 84870396950 scopus 로고    scopus 로고
    • Ice growth from supercooled aqueous solutions of reactive oxygen species
    • T. P. Liyana-Arachchi K. T. Valsaraj F. R. Hung Ice growth from supercooled aqueous solutions of reactive oxygen species Theor. Chem. Acc. 2013 132 1309
    • (2013) Theor. Chem. Acc. , vol.132 , pp. 1309
    • Liyana-Arachchi, T.P.1    Valsaraj, K.T.2    Hung, F.R.3
  • 88
    • 0036140611 scopus 로고    scopus 로고
    • Determining the shear viscosity of model liquids from molecular dynamics simulations
    • B. Hess Determining the shear viscosity of model liquids from molecular dynamics simulations J. Chem. Phys. 2002 116 209 217
    • (2002) J. Chem. Phys. , vol.116 , pp. 209-217
    • Hess, B.1
  • 89
    • 0000020246 scopus 로고    scopus 로고
    • A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions
    • M. W. Mahoney W. L. Jorgensen A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions J. Chem. Phys. 2000 112 8910 8922
    • (2000) J. Chem. Phys. , vol.112 , pp. 8910-8922
    • Mahoney, M.W.1    Jorgensen, W.L.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.