Adsorption and diffusion of sulfur dioxide and nitrogen in single-wall carbon nanotubes

SO2 is a kind of harmful gas produced in the process of many industries. Carbon nanotubes is a widely used adsorbent material. The adsorption and diffusion behavior of equimolar ratio of SO2/N2 mixture gas in single-walled carbon nanotubes is studied by the way of molecular simulation. The results s...
Ausführliche Beschreibung

Gespeichert in:

Autor*in:	Hu, Zhiming [verfasserIn] Xie, Hui [verfasserIn] Wang, Qin [verfasserIn] Chen, Shiyong [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2019

Schlagwörter:	Sulfur dioxide Nitrogen Carbon nanotubes Adsorption Diffusion Molecular simulation

Übergeordnetes Werk:	Enthalten in: Journal of molecular graphics and modelling - New York, NY [u.a.] : Elsevier, 1997, 88, Seite 62-70
Übergeordnetes Werk:	volume:88 ; pages:62-70

DOI / URN:	10.1016/j.jmgm.2019.01.003

Katalog-ID:	ELV001920979

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520			\|a SO2 is a kind of harmful gas produced in the process of many industries. Carbon nanotubes is a widely used adsorbent material. The adsorption and diffusion behavior of equimolar ratio of SO2/N2 mixture gas in single-walled carbon nanotubes is studied by the way of molecular simulation. The results show that at a given temperature, SO2 adsorption capacity increases with the carbon nanotubes’ diameter. On the other hand, the N2 adsorption capacity reduces with the diameter increase. For a given diameter, both of the SO2 and N2 adsorption amount reduced with the increase of temperature. The isosteric heat of SO2 in the nanotubes decreases with adsorption capacity rise. The self-diffusion coefficients of SO2 increase with the increasing of temperature. We also find that the gas molecular port migration frequency follows an increasing function with the temperature and the nanotube diameter, and SO2 port migration frequency is always higher than that of N2. The results may provide some theoretical guidance for SO2 adsorption and separation.
650		4	\|a Sulfur dioxide
650		4	\|a Nitrogen
650		4	\|a Carbon nanotubes
650		4	\|a Adsorption
650		4	\|a Diffusion
650		4	\|a Molecular simulation
700	1		\|a Xie, Hui \|e verfasserin \|4 aut
700	1		\|a Wang, Qin \|e verfasserin \|4 aut
700	1		\|a Chen, Shiyong \|e verfasserin \|4 aut
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matchkey_str	article:18734243:2019----::dopinndfuinfufrixdadirgnnig
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allfields	10.1016/j.jmgm.2019.01.003 doi (DE-627)ELV001920979 (ELSEVIER)S1093-3263(18)30655-7 DE-627 ger DE-627 rda eng 540 004 DE-600 35.06 bkl Hu, Zhiming verfasserin aut Adsorption and diffusion of sulfur dioxide and nitrogen in single-wall carbon nanotubes 2019 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier SO2 is a kind of harmful gas produced in the process of many industries. Carbon nanotubes is a widely used adsorbent material. The adsorption and diffusion behavior of equimolar ratio of SO2/N2 mixture gas in single-walled carbon nanotubes is studied by the way of molecular simulation. The results show that at a given temperature, SO2 adsorption capacity increases with the carbon nanotubes’ diameter. On the other hand, the N2 adsorption capacity reduces with the diameter increase. For a given diameter, both of the SO2 and N2 adsorption amount reduced with the increase of temperature. The isosteric heat of SO2 in the nanotubes decreases with adsorption capacity rise. The self-diffusion coefficients of SO2 increase with the increasing of temperature. We also find that the gas molecular port migration frequency follows an increasing function with the temperature and the nanotube diameter, and SO2 port migration frequency is always higher than that of N2. The results may provide some theoretical guidance for SO2 adsorption and separation. Sulfur dioxide Nitrogen Carbon nanotubes Adsorption Diffusion Molecular simulation Xie, Hui verfasserin aut Wang, Qin verfasserin aut Chen, Shiyong verfasserin aut Enthalten in Journal of molecular graphics and modelling New York, NY [u.a.] : Elsevier, 1997 88, Seite 62-70 Online-Ressource (DE-627)302469591 (DE-600)1491488-8 (DE-576)094950288 1873-4243 nnns volume:88 pages:62-70 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 35.06 Computeranwendungen Chemie AR 88 62-70
spelling	10.1016/j.jmgm.2019.01.003 doi (DE-627)ELV001920979 (ELSEVIER)S1093-3263(18)30655-7 DE-627 ger DE-627 rda eng 540 004 DE-600 35.06 bkl Hu, Zhiming verfasserin aut Adsorption and diffusion of sulfur dioxide and nitrogen in single-wall carbon nanotubes 2019 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier SO2 is a kind of harmful gas produced in the process of many industries. Carbon nanotubes is a widely used adsorbent material. The adsorption and diffusion behavior of equimolar ratio of SO2/N2 mixture gas in single-walled carbon nanotubes is studied by the way of molecular simulation. The results show that at a given temperature, SO2 adsorption capacity increases with the carbon nanotubes’ diameter. On the other hand, the N2 adsorption capacity reduces with the diameter increase. For a given diameter, both of the SO2 and N2 adsorption amount reduced with the increase of temperature. The isosteric heat of SO2 in the nanotubes decreases with adsorption capacity rise. The self-diffusion coefficients of SO2 increase with the increasing of temperature. We also find that the gas molecular port migration frequency follows an increasing function with the temperature and the nanotube diameter, and SO2 port migration frequency is always higher than that of N2. The results may provide some theoretical guidance for SO2 adsorption and separation. Sulfur dioxide Nitrogen Carbon nanotubes Adsorption Diffusion Molecular simulation Xie, Hui verfasserin aut Wang, Qin verfasserin aut Chen, Shiyong verfasserin aut Enthalten in Journal of molecular graphics and modelling New York, NY [u.a.] : Elsevier, 1997 88, Seite 62-70 Online-Ressource (DE-627)302469591 (DE-600)1491488-8 (DE-576)094950288 1873-4243 nnns volume:88 pages:62-70 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 35.06 Computeranwendungen Chemie AR 88 62-70
allfields_unstemmed	10.1016/j.jmgm.2019.01.003 doi (DE-627)ELV001920979 (ELSEVIER)S1093-3263(18)30655-7 DE-627 ger DE-627 rda eng 540 004 DE-600 35.06 bkl Hu, Zhiming verfasserin aut Adsorption and diffusion of sulfur dioxide and nitrogen in single-wall carbon nanotubes 2019 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier SO2 is a kind of harmful gas produced in the process of many industries. Carbon nanotubes is a widely used adsorbent material. The adsorption and diffusion behavior of equimolar ratio of SO2/N2 mixture gas in single-walled carbon nanotubes is studied by the way of molecular simulation. The results show that at a given temperature, SO2 adsorption capacity increases with the carbon nanotubes’ diameter. On the other hand, the N2 adsorption capacity reduces with the diameter increase. For a given diameter, both of the SO2 and N2 adsorption amount reduced with the increase of temperature. The isosteric heat of SO2 in the nanotubes decreases with adsorption capacity rise. The self-diffusion coefficients of SO2 increase with the increasing of temperature. We also find that the gas molecular port migration frequency follows an increasing function with the temperature and the nanotube diameter, and SO2 port migration frequency is always higher than that of N2. The results may provide some theoretical guidance for SO2 adsorption and separation. Sulfur dioxide Nitrogen Carbon nanotubes Adsorption Diffusion Molecular simulation Xie, Hui verfasserin aut Wang, Qin verfasserin aut Chen, Shiyong verfasserin aut Enthalten in Journal of molecular graphics and modelling New York, NY [u.a.] : Elsevier, 1997 88, Seite 62-70 Online-Ressource (DE-627)302469591 (DE-600)1491488-8 (DE-576)094950288 1873-4243 nnns volume:88 pages:62-70 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 35.06 Computeranwendungen Chemie AR 88 62-70
allfieldsGer	10.1016/j.jmgm.2019.01.003 doi (DE-627)ELV001920979 (ELSEVIER)S1093-3263(18)30655-7 DE-627 ger DE-627 rda eng 540 004 DE-600 35.06 bkl Hu, Zhiming verfasserin aut Adsorption and diffusion of sulfur dioxide and nitrogen in single-wall carbon nanotubes 2019 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier SO2 is a kind of harmful gas produced in the process of many industries. Carbon nanotubes is a widely used adsorbent material. The adsorption and diffusion behavior of equimolar ratio of SO2/N2 mixture gas in single-walled carbon nanotubes is studied by the way of molecular simulation. The results show that at a given temperature, SO2 adsorption capacity increases with the carbon nanotubes’ diameter. On the other hand, the N2 adsorption capacity reduces with the diameter increase. For a given diameter, both of the SO2 and N2 adsorption amount reduced with the increase of temperature. The isosteric heat of SO2 in the nanotubes decreases with adsorption capacity rise. The self-diffusion coefficients of SO2 increase with the increasing of temperature. We also find that the gas molecular port migration frequency follows an increasing function with the temperature and the nanotube diameter, and SO2 port migration frequency is always higher than that of N2. The results may provide some theoretical guidance for SO2 adsorption and separation. Sulfur dioxide Nitrogen Carbon nanotubes Adsorption Diffusion Molecular simulation Xie, Hui verfasserin aut Wang, Qin verfasserin aut Chen, Shiyong verfasserin aut Enthalten in Journal of molecular graphics and modelling New York, NY [u.a.] : Elsevier, 1997 88, Seite 62-70 Online-Ressource (DE-627)302469591 (DE-600)1491488-8 (DE-576)094950288 1873-4243 nnns volume:88 pages:62-70 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 35.06 Computeranwendungen Chemie AR 88 62-70
allfieldsSound	10.1016/j.jmgm.2019.01.003 doi (DE-627)ELV001920979 (ELSEVIER)S1093-3263(18)30655-7 DE-627 ger DE-627 rda eng 540 004 DE-600 35.06 bkl Hu, Zhiming verfasserin aut Adsorption and diffusion of sulfur dioxide and nitrogen in single-wall carbon nanotubes 2019 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier SO2 is a kind of harmful gas produced in the process of many industries. Carbon nanotubes is a widely used adsorbent material. The adsorption and diffusion behavior of equimolar ratio of SO2/N2 mixture gas in single-walled carbon nanotubes is studied by the way of molecular simulation. The results show that at a given temperature, SO2 adsorption capacity increases with the carbon nanotubes’ diameter. On the other hand, the N2 adsorption capacity reduces with the diameter increase. For a given diameter, both of the SO2 and N2 adsorption amount reduced with the increase of temperature. The isosteric heat of SO2 in the nanotubes decreases with adsorption capacity rise. The self-diffusion coefficients of SO2 increase with the increasing of temperature. We also find that the gas molecular port migration frequency follows an increasing function with the temperature and the nanotube diameter, and SO2 port migration frequency is always higher than that of N2. The results may provide some theoretical guidance for SO2 adsorption and separation. Sulfur dioxide Nitrogen Carbon nanotubes Adsorption Diffusion Molecular simulation Xie, Hui verfasserin aut Wang, Qin verfasserin aut Chen, Shiyong verfasserin aut Enthalten in Journal of molecular graphics and modelling New York, NY [u.a.] : Elsevier, 1997 88, Seite 62-70 Online-Ressource (DE-627)302469591 (DE-600)1491488-8 (DE-576)094950288 1873-4243 nnns volume:88 pages:62-70 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 35.06 Computeranwendungen Chemie AR 88 62-70
language	English
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author	Hu, Zhiming
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topic_title	540 004 DE-600 35.06 bkl Adsorption and diffusion of sulfur dioxide and nitrogen in single-wall carbon nanotubes Sulfur dioxide Nitrogen Carbon nanotubes Adsorption Diffusion Molecular simulation
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title	Adsorption and diffusion of sulfur dioxide and nitrogen in single-wall carbon nanotubes
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title_full	Adsorption and diffusion of sulfur dioxide and nitrogen in single-wall carbon nanotubes
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title_sort	adsorption and diffusion of sulfur dioxide and nitrogen in single-wall carbon nanotubes
title_auth	Adsorption and diffusion of sulfur dioxide and nitrogen in single-wall carbon nanotubes
abstract	SO2 is a kind of harmful gas produced in the process of many industries. Carbon nanotubes is a widely used adsorbent material. The adsorption and diffusion behavior of equimolar ratio of SO2/N2 mixture gas in single-walled carbon nanotubes is studied by the way of molecular simulation. The results show that at a given temperature, SO2 adsorption capacity increases with the carbon nanotubes’ diameter. On the other hand, the N2 adsorption capacity reduces with the diameter increase. For a given diameter, both of the SO2 and N2 adsorption amount reduced with the increase of temperature. The isosteric heat of SO2 in the nanotubes decreases with adsorption capacity rise. The self-diffusion coefficients of SO2 increase with the increasing of temperature. We also find that the gas molecular port migration frequency follows an increasing function with the temperature and the nanotube diameter, and SO2 port migration frequency is always higher than that of N2. The results may provide some theoretical guidance for SO2 adsorption and separation.
abstractGer	SO2 is a kind of harmful gas produced in the process of many industries. Carbon nanotubes is a widely used adsorbent material. The adsorption and diffusion behavior of equimolar ratio of SO2/N2 mixture gas in single-walled carbon nanotubes is studied by the way of molecular simulation. The results show that at a given temperature, SO2 adsorption capacity increases with the carbon nanotubes’ diameter. On the other hand, the N2 adsorption capacity reduces with the diameter increase. For a given diameter, both of the SO2 and N2 adsorption amount reduced with the increase of temperature. The isosteric heat of SO2 in the nanotubes decreases with adsorption capacity rise. The self-diffusion coefficients of SO2 increase with the increasing of temperature. We also find that the gas molecular port migration frequency follows an increasing function with the temperature and the nanotube diameter, and SO2 port migration frequency is always higher than that of N2. The results may provide some theoretical guidance for SO2 adsorption and separation.
abstract_unstemmed	SO2 is a kind of harmful gas produced in the process of many industries. Carbon nanotubes is a widely used adsorbent material. The adsorption and diffusion behavior of equimolar ratio of SO2/N2 mixture gas in single-walled carbon nanotubes is studied by the way of molecular simulation. The results show that at a given temperature, SO2 adsorption capacity increases with the carbon nanotubes’ diameter. On the other hand, the N2 adsorption capacity reduces with the diameter increase. For a given diameter, both of the SO2 and N2 adsorption amount reduced with the increase of temperature. The isosteric heat of SO2 in the nanotubes decreases with adsorption capacity rise. The self-diffusion coefficients of SO2 increase with the increasing of temperature. We also find that the gas molecular port migration frequency follows an increasing function with the temperature and the nanotube diameter, and SO2 port migration frequency is always higher than that of N2. The results may provide some theoretical guidance for SO2 adsorption and separation.
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title_short	Adsorption and diffusion of sulfur dioxide and nitrogen in single-wall carbon nanotubes
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Carbon nanotubes is a widely used adsorbent material. The adsorption and diffusion behavior of equimolar ratio of SO2/N2 mixture gas in single-walled carbon nanotubes is studied by the way of molecular simulation. The results show that at a given temperature, SO2 adsorption capacity increases with the carbon nanotubes’ diameter. On the other hand, the N2 adsorption capacity reduces with the diameter increase. For a given diameter, both of the SO2 and N2 adsorption amount reduced with the increase of temperature. The isosteric heat of SO2 in the nanotubes decreases with adsorption capacity rise. The self-diffusion coefficients of SO2 increase with the increasing of temperature. We also find that the gas molecular port migration frequency follows an increasing function with the temperature and the nanotube diameter, and SO2 port migration frequency is always higher than that of N2. 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Adsorption and diffusion of sulfur dioxide and nitrogen in single-wall carbon nanotubes

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