Диссертация (1150258), страница 32
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Unitedatom description of n-alkanes. J.Phys.Chem.B. 1998. Vol. 102, No. 14. P. 25692577.[173] Ewald P. Die Berechnung optischer und electrostatischer Gitterpotentiale. Annalender Physik. 1921. Vol. 369, No. 3. P. 253-287.[174] Darden T., York D., Pedersen L. Particle mesh Ewald: an N·log(N) method forEwald sums in large systems. // J.Chem.Phys. 1993. Vol. 98, No. 12. P. 1008910092.[175] Essmann U., Perera L., Berkowitz M.L., Darden T., Lee H., Pedersen L.G.
Asmooth particle mesh Ewald method. // J.Chem.Phys. 1995. Vol. 103, No. 19. P.8577-8593.[176] Сизов В.В. Адсорбция флюидов и флюидных смесей в микропористыхуглеродныхматериалах.Компьютерноемоделированиеэффектовнеоднородности. Дисс.канд.хим.наук, СПб, 2004.[177] Steele W.A. The interaction of gases with solid surfaces. Pergamon Press, Oxford,1974.[178] Beck J.S., Vartuli J.C., Roth W.J., Leonowicz M.E., Kresge C.T., Schmitt K.D.,Chu C.T.W., Olson D.H., Sheppard E.W. A new family of mesoporous molecularsieves prepared with liquid crystal templates. // J.Amer.Chem.Soс.
1992. Vol. 114,No. 27. P. 10834-10843.[179] Zhao D., Feng J., Huo Q., Melosh N., Fredrickson G.H., Chmelka B.F., StuckyG.D. // Science. 1998. Vol. 279, No. 5350. P. 548-552.171[180] Wang Y., Noguchi M., Tajahashi Y., Ohtsuka Y. Synthesis of SBA-15 withdifferent pore sizes and the utilization as supports of high loading of cobaltcatalysts. // Catal.Today.
2013. Vol. 68, No. 1-3. P. 3-9.[181] Zhao X.S., Lu G.Q., Whittaker A.K., Millar G.J., Zhu H.Y. Comprehensive study ofsurface chemistry of MCM-41 using 29Si CP/MAS NMR, FTIR, pyridine-TPD, andTGA. // J.Phys.Chem.B. 1997. Vol. 101, No. 33. P. 6525-6531.[182] Cauvel A., Brunel D., Di Renzo F.
Hydrophobic and hydrophilic behavior ofmicelle-templated mesoporous silica. // Langmuir. 1997. Vol. 13, No. 10. P. 27732778.[183] Widenmeyer M., Anwander R. Pore size control of highly ordered mesoporoussilica MCM-48. // Chem.Mater. 2002. Vol. 14, No 4. P. 1827-1831.[184] Kocherbitov V., Alfredsson V. Hydration of MCM-41 studied by sorptioncalorimetry.
// J.Phys.Chem.C. 2007. Vol. 111, No. 35. P. 12906-12913.[185] Pellenq R.J.-M., Levitz P.E. Capillary condensation in a disordered mesoporousmedium: a grand canonical Monte Carlo study. // Molec.Phys. 2002. Vol. 100, No.13. P. 2059-2077.[186] Cygan R.T., Liang J.-J., Kalinichev A.G. Molecular models of hydroxide,oxyhydroxide, and clay phases and the development of a general force field.
//J.Phys.Chem.B. 2004. Vol. 108, No. 4. P. 1255-1266.[187] Cruz-Chu E.R., Aksimentiev A., Schulten K. Water-silica force field for simulatingnanodevices. // J.Phys.Chem.B. 2006. Vol. 110, No. 43. P. 21497-21508.[188] Mayo S.L., Olafson B.D., Goddard W.A. DREIDING: a generic force field formolecular simulations. // J.Phys.Chem. 1990. Vol. 94, No.
26. P. 8897-8909.[189] Zolfaghari G., Esmaili-Sari A., Anbia M., Younesi H., Ghasemian M.B. A zincoxide-coated nanoporous carbon adsorbent for lead removal from water:optimization, equilibrium modeling, and kinetics studies. // Int.J.Environ.Sci.Tech.2013. Vol. 10, 2. P. 325–340.[190] Niebrzydowska P., Janus R., Kustrowski P., Jarczewski S., Wach A., SilvestreAlbero A.M., Rodrıguez-Reinoso F. A simplified route to the synthesis of CMK-3replica based on precipitation polycondensation of furfuryl alcohol in SBA-15 poresystem.
// Carbon. 2013. Vol. 64. P. 252-261.172[191] Lezanska M., Pietrzyk P., Dudek A., Wloch J. Nitration and reduction route tosurfacegroupsofmesoporouscarbonsobtainedfromsucroseandphloroglucinol/formaldehyde precursors. // Mater.Chem.Phys. 2015. V. 149-150. P.539–552[192] Jorgensen W.L., Maxwell D.S., Tirado-Rives J. Development and testing of theOPLS all-atom force field on conformational energetics and properties of organicliquids. // J.Amer.Chem.Soc. 1996. Vol.
118, No. 45. P. 11225-11236.[193] Potoff J.J., Siepmann J.I. Vapor-liquid equilibria of mixtures containing alkanes,carbon dioxide and nitrogen. // AIChE J. 2001. Vol. 47, No. 7. P. 1676-1682.[194] Harris J.G., Yung K.H. Carbon dioxide’s liquid-vapor coexistence curve and criticalproperties as predicted by a simple molecular model. // J.Phys.Chem. 1995. Vol.
99,No. 31. P. 12021-12024.[195] Do D.D., Do H.D. Evaluation of 1-site and 5-site models of methane on itsadsorption on graphite and in graphitic slit pores. // J.Phys.Chem.B. 2005. Vol. 109,No. 41. P. 19288-19295.[196] Guillot B. A reappraisal of what we have learnt during three decades of computersimulation of water. // J.Molec.Liq. 2002. Vol. 101, No.
1-3. P. 219-260.[197] Berendsen H.J.C., Grigera J.R., Straatsma T.P. The missing term in effective pairpotentials. // J.Phys.Chem. 1987. Vol. 91, No. 24. P. 6269-6271.[198] Berendsen H.J.C., Postma J.P.M., van Gunsteren W.F., Hermans J. Interactionmodels for water in relation to protein hydration. Intermolecular Forces (ed.B.Pullman), p. 331. Dordrecht: Reidel, 1981.[199] Abascal J.L.F., Vega C. A general purpose model for the condensed phases ofwater: TIP4P/2005. // J.Chem.Phys. 2005. Vol. 123, No. 23. Art.
no. 234505.[200] Berendsen H.J.C., van der Spoel D., van Drunen R. GROMACS: a message-passingparallel molecular dynamics. // Comp.Phys.Comm. 1995. Vol. 91, No. 1-3. P. 4356.[201] Lindahl E., Hess B., van der Spoel D. GROMACS 3.0: a package for molecularsimulation and trajectory analysis. // J.Mol.Model. 2005. Vol. 7, No.
8. P. 306-317.[202] Van der Spoel D., Lindahl E., Hess B., Groenhof G., Mark A.E., Berendsen H.J.C.GROMACS: fast, flexible, and free. // J.Comput.Chem. 2008. Vol. 26, No. 16. P.1701-1718.173[203] Hess B., Kutzner C., van der Spoel D., Lindahl E. GROMACS 4: algorithms forhighlyefficient,load-balanced,andscalablemolecularsimulations.//J.Chem.Theory Comput. 2013. Vol. 4, No. 3.
P. 435-447.[204] Pronk S., Pall S., Schulz R., Larsson P., Bjelkmar P., Apostolov R., Shirts M.R.,Smith J.C., Kasson P.M., van der Spoel D., Hess B., Lindahl E. GROMACS 4.5: ahigh-througghput and highly parallel open source molecular simulation toolkit. //Bioinformatics. 2013. Vol. 29, No. 7. P.
845-854.[205] Sweatman M.B. Improving the equilibrium performance of active carbons forseparation processes by co-adsorption with low pressure solvent: application tocarbon capture. // Adsorption. 2011. Vol. 17, No. 4. P. 723-737.[206] Sudibandriyo M., Pan Z., Fitzgerald J.E., Robinson, Jr. R.L., Gasem K.A.M.Adsorption of methane, nitrogen, carbon dioxide, and their binary mixtures on dryactivated carbon at 318.2 K and pressures up to 13.6 MPa. // Langmuir.
2003. Vol.19, No. 13. P. 5323-5331.[207] Morlay C., Joly J.-P. Contribution to the textural characterisation of Filtrasorb 400and other commercial activated carbons commonly used for water treatment. //J.Porous Mater. 2010. Vol. 17, No. 5. P. 535-543.[208] Belmabkhout Y., Serna-Guerrero R., Sayari A. Adsorption of CO2 from dry gaseson MCM-41 silica at ambient temperature and high pressure. 1. Pure CO2adsorption.
// Chem.Eng.Sci. 2009. Vol. 64, No. 17. P. 3721-3728.[209] He Y., Seaton N.A. Experimental and computer simulation studies of the adsorptionof ethane, carbon dioxide, and their binary mixtures in MCM-41. // Langmuir.2003. Vol. 19, No. 24. P. 10132-10138.[210] Peng X., Cao D., Wang W. Adsorption and separation of CH4/CO2/N2/H2/COmixtures in hexagonally ordered carbon nanopipes CMK-5. // Chem.Eng.Sci. 2011.Vol. 66, No.
10. P. 2266-2276.[211] Karger J., Pfeifer, H., Vartapetian R.S., Voloshchuk A.M. Molecular self-diffusionin active carbons. // Pure Appl.Chem. 1989. Vol. 61, No. 11. P. 1875-1880.[212] Brandani S., Ruthven D.M., Karger J. Concentration dependence of self-diffusivityof methanol in NaX zeolite crystals. // Zeolites. 1995. Vol. 15, No.
6. P. 494-495.174.
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