Molecular mechanics and quantum mechanical modeling of hexane soot structure and interactions with pyrene
Tóm tắt
Từ khóa
Tài liệu tham khảo
Akhter MS, Chughtai AR, Smith DM: The structure of hexane soot I: Spectroscopic studies. Appl Spectrosc. 1985, 39: 143-10.1366/0003702854249114.
Allinger NL: Conformational analysis. 130. MM2. A hydro carbon force field utilizing V1 and V2 torsional terms. J Am Chem Soc. 1977, 99: 8127-10.1021/ja00467a001.
Sun H: COMPASS: An ab initio force-field optimized for condensed-phase applications – overview with details on alKane and benzene compounds. J Phys Chem. 1998, 102: 7338-
Goldberg ED: Black Carbon in the Environment. 1985, Wiley, New York, 198-
Chughtai AR, Atteya MMO, Kim J, Konowalchuk BK, Smith DM: Adsorption and adsorbate interaction at soot particle surfaces. Carbon. 1998, 36: 1573-10.1016/S0008-6223(98)00116-X.
Amman M, Kalberer M, Baltensperger U: Heterogeneous production of nitrous acid on soot in polluted air masses. Nature. 1998, 395: 157-10.1038/25965.
Koehler BG, Nicholson VT, Roe HG, Whitney ES: A Fourier transform infrared study of the adsorption of n-hexane soot from -130 to -40°C. J Geophys Res. 1999, 104: 55070-
Gustafsson , Gschwend PM: Soot as a strong partition medium for polycyclic aromatic hydrocarbons in aquatic systems. ACS Symp Ser. 1997, 671: 365-
Dobbins RA, Fletcher RA, Lu W: Laser microprobe analysis of soot precursor particles and carbonaceous soot. Combust Flame. 1995, 100: 301-10.1016/0010-2180(94)00047-V.
McGroddy SE, Farrington JW: Sediment porewater partitioning of polycyclic aromatic hydrocarbons in three cores from Boston Harbor, Massachusetts. Environ Sci Technol. 1995, 29: 1542-10.1021/es00006a016.
Huang W, Weber WJ: A distributed reactivity model for sorption by soils and sediments. 10. Relationships between desorption hysteresis and the diagenetic profiles of organic domains II and III. Environ Sci Technol. 1997, 31: 2562-10.1021/es960995e.
Xing B, Pignatello JJ: Dual-mode sorption of low-polarity compounds in glassy poly(vinyl chloride) and soil organic matter. Environ Sci Technol. 1997, 31: 792-10.1021/es960481f.
Muller EA, Gubbins KE: Molecular simulation study of hydrophilic and hydrophobic behavior of activated carbon surfaces. Carbon. 1998, 36: 1433-10.1016/S0008-6223(98)00135-3.
Smith DM, Chughtai AR: The surface structure and reactivity of black carbon. Colloids Surf A. 1995, 105: 47-10.1016/0927-7757(95)03337-1.
Katrinak KA, Rez P, Perkes PR, Buseck PR: Fractal geometry of carbonaceous aggregates from an urban aerosol. Environ Sci Technol. 1993, 27: 539-10.1021/es00040a013.
HyperChem, version 5.1. 1998, Hypercube, Inc., Gainesville, FL
Cerius2, version 3.8. 1999, Molecular Simulations Inc. San Diego, CA
Kubicki JD, Bleam WF: An Introduction to Molecular Modeling, in Molecular Modeling of Clays and Mineral Surfaces. Edited by: ed Kubicki JD, Bleam WF. 2000, CMS lectures, Clay Minerals Society,
Frenkel D, Smit B: Understanding Molecular Simulation. 1995, Academic Press, San Diego, CA, 444-
Frisch MJ, et al: GAUSSIAN 98, revision A.7. 1998, Gaussian, Inc., Pittsburgh, PA
DMol3. 1998, Molecular Simulations Inc. San Diego, CA
Reed AE, Curtiss LA, Weinhold F: Intermolecular interactions from a natural bond orbital, donor–acceptor view point. Chem Rev. 1988, 88: 899-10.1021/cr00088a005.
Hass KC, Schneider WF, Curioni A, Andreoni W: The chemistry of water on alumina surfaces: Reaction dynamics from first principles. Science. 1998, 282: 265-10.1126/science.282.5387.265.
Møller C, Plesset MS: Note on an approximation treatment for many-electron systems. Phys Rev. 1934, 46: 618-10.1103/PhysRev.46.618.
Foresman JB, Frisch Æ: Exploring Chemistry with Electronic Structure Methods: A Guide to Using Gaussian. 1996, Gaussian Inc. Pittsburgh, PA, 269-2
Becke AD: Density functional thermochemistry. 3. The role of exact exchange. J Chem Phys. 1993, 98: 5648-10.1063/1.464913.
Lee CT, Yang WT, Parr RG: Development of the Colle–Salvetti correlation energy formula into a functional of the electron density. Phys Rev B. 1988, 37: 785-10.1103/PhysRevB.37.785.
Sergides CA, Jassim JA, Chughtai AR, Smith DM: Appl Spectrosc. 1987, 41: 482-10.1366/0003702874448805.
Palotás AB, Rainey LC, Feldermann CJ, Sarofim AF, Vander Sande JB: Soot morphology: An application of image analysis in high-resolution transmission electron microscopy. Microsc Res Tech. 1996, 33: 266-10.1002/(SICI)1097-0029(19960215)33:3<266::AID-JEMT4>3.0.CO;2-O.
Iino M: Network structure of coals and association behavior of coal-derived materials. Fuel Process Technol. 2000, 62: 89-10.1016/S0378-3820(99)00120-4.
Faulon JL, Mathews JP, Carlson GA, Hatcher PG: Correlation between micropore and fractal dimension of bitumi nous coal based on computer generated models. Energy Fuels. 1994, 8: 408-10.1021/ef00044a019.
Ruoff RS, Thornton T, Smith D: Density of fullerene containing soot as determined by helium pycnometry. Chem Phys Lett. 1991, 186: 456-10.1016/0009-2614(91)90208-Q.
Rockne KJ, Taghon GL, Kosson DS: Pore structure of soot deposits from several combustion sources. Chemosphere. 2000, 41: 1125-10.1016/S0045-6535(00)00040-0.
Palmer DC: CrystalMaker 4.0: A Crystal Structures Program for MacOS Computers. CrystalMaker Software, UK. 1998