Coarse grained modeling of nanostructure and asphaltene aggregation in asphalt binder using dissipative particle dynamics

This study aims to develop coarse grained models of asphalt binders and study nanostructure and aggregation behavior of asphalt binders using Dissipative Particle Dynamics (DPD). The coarse-grained models of asphalt binders with different SARA (asphaltene, aromatic, resin and saturate) fractions wer...
Ausführliche Beschreibung

Gespeichert in:

Autor*in:	Tang, Jin [verfasserIn] Wang, Hao [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2021

Schlagwörter:	Asphalt Coarse grained model Dissipative particle dynamics Asphaltene aggregation Nanostructure

Übergeordnetes Werk:	Enthalten in: Construction and building materials - Amsterdam [u.a.] : Elsevier Science, 1987, 314
Übergeordnetes Werk:	volume:314

DOI / URN:	10.1016/j.conbuildmat.2021.125605

Katalog-ID:	ELV007028334

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245	1	0	\|a Coarse grained modeling of nanostructure and asphaltene aggregation in asphalt binder using dissipative particle dynamics
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520			\|a This study aims to develop coarse grained models of asphalt binders and study nanostructure and aggregation behavior of asphalt binders using Dissipative Particle Dynamics (DPD). The coarse-grained models of asphalt binders with different SARA (asphaltene, aromatic, resin and saturate) fractions were built with the mapping of bead groups and the calculation of forcefield parameters. The simulation results were validated through the calculated molecular structure parameters including interlayer distance and diffusion coefficient of asphaltene. The ordered stacking structures (T shape, face–face, and offset face–face stacking) were observed and the aggregation patterns of asphaltene was more obvious between the same type of asphaltene molecules due to self-similarity. The aggregation rates of asphaltene of three asphalt binders were found positively correlated with the mass fractions of asphaltene, which can be used to better predict relative viscosity of asphalt binders. The colloid structure of coarse-grained asphalt binders was observed on the mesoscale platform with small variations of localized nanostructure in three asphalt models. On the other hand, asphaltene showed the lowest diffusion coefficient that was similar among different asphalt binders. The analysis findings indicated that coarse grained modeling with DPD enables large-size model asphalt systems for observation of morphology and aggregation of asphaltene, providing foundation to study complex molecular interaction in polymer modified asphalt binder.
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Indexfelder

author_variant	j t jt h w hw
matchkey_str	tangjinwanghao:2021----:oreriemdlnonnsrcuenapatnageainnshlbneui
hierarchy_sort_str	2021
bklnumber	56.45
publishDate	2021
allfields	10.1016/j.conbuildmat.2021.125605 doi (DE-627)ELV007028334 (ELSEVIER)S0950-0618(21)03342-0 DE-627 ger DE-627 rda eng 690 DE-600 56.45 bkl Tang, Jin verfasserin aut Coarse grained modeling of nanostructure and asphaltene aggregation in asphalt binder using dissipative particle dynamics 2021 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier This study aims to develop coarse grained models of asphalt binders and study nanostructure and aggregation behavior of asphalt binders using Dissipative Particle Dynamics (DPD). The coarse-grained models of asphalt binders with different SARA (asphaltene, aromatic, resin and saturate) fractions were built with the mapping of bead groups and the calculation of forcefield parameters. The simulation results were validated through the calculated molecular structure parameters including interlayer distance and diffusion coefficient of asphaltene. The ordered stacking structures (T shape, face–face, and offset face–face stacking) were observed and the aggregation patterns of asphaltene was more obvious between the same type of asphaltene molecules due to self-similarity. The aggregation rates of asphaltene of three asphalt binders were found positively correlated with the mass fractions of asphaltene, which can be used to better predict relative viscosity of asphalt binders. The colloid structure of coarse-grained asphalt binders was observed on the mesoscale platform with small variations of localized nanostructure in three asphalt models. On the other hand, asphaltene showed the lowest diffusion coefficient that was similar among different asphalt binders. The analysis findings indicated that coarse grained modeling with DPD enables large-size model asphalt systems for observation of morphology and aggregation of asphaltene, providing foundation to study complex molecular interaction in polymer modified asphalt binder. Asphalt Coarse grained model Dissipative particle dynamics Asphaltene aggregation Nanostructure Wang, Hao verfasserin aut Enthalten in Construction and building materials Amsterdam [u.a.] : Elsevier Science, 1987 314 Online-Ressource (DE-627)320423115 (DE-600)2002804-0 (DE-576)259271187 nnns volume:314 GBV_USEFLAG_U SYSFLAG_U GBV_ELV 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_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_2006 GBV_ILN_2008 GBV_ILN_2010 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_2088 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_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4322 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 56.45 Baustoffkunde AR 314
spelling	10.1016/j.conbuildmat.2021.125605 doi (DE-627)ELV007028334 (ELSEVIER)S0950-0618(21)03342-0 DE-627 ger DE-627 rda eng 690 DE-600 56.45 bkl Tang, Jin verfasserin aut Coarse grained modeling of nanostructure and asphaltene aggregation in asphalt binder using dissipative particle dynamics 2021 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier This study aims to develop coarse grained models of asphalt binders and study nanostructure and aggregation behavior of asphalt binders using Dissipative Particle Dynamics (DPD). The coarse-grained models of asphalt binders with different SARA (asphaltene, aromatic, resin and saturate) fractions were built with the mapping of bead groups and the calculation of forcefield parameters. The simulation results were validated through the calculated molecular structure parameters including interlayer distance and diffusion coefficient of asphaltene. The ordered stacking structures (T shape, face–face, and offset face–face stacking) were observed and the aggregation patterns of asphaltene was more obvious between the same type of asphaltene molecules due to self-similarity. The aggregation rates of asphaltene of three asphalt binders were found positively correlated with the mass fractions of asphaltene, which can be used to better predict relative viscosity of asphalt binders. The colloid structure of coarse-grained asphalt binders was observed on the mesoscale platform with small variations of localized nanostructure in three asphalt models. On the other hand, asphaltene showed the lowest diffusion coefficient that was similar among different asphalt binders. The analysis findings indicated that coarse grained modeling with DPD enables large-size model asphalt systems for observation of morphology and aggregation of asphaltene, providing foundation to study complex molecular interaction in polymer modified asphalt binder. Asphalt Coarse grained model Dissipative particle dynamics Asphaltene aggregation Nanostructure Wang, Hao verfasserin aut Enthalten in Construction and building materials Amsterdam [u.a.] : Elsevier Science, 1987 314 Online-Ressource (DE-627)320423115 (DE-600)2002804-0 (DE-576)259271187 nnns volume:314 GBV_USEFLAG_U SYSFLAG_U GBV_ELV 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_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_2006 GBV_ILN_2008 GBV_ILN_2010 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_2088 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_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4322 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 56.45 Baustoffkunde AR 314
allfields_unstemmed	10.1016/j.conbuildmat.2021.125605 doi (DE-627)ELV007028334 (ELSEVIER)S0950-0618(21)03342-0 DE-627 ger DE-627 rda eng 690 DE-600 56.45 bkl Tang, Jin verfasserin aut Coarse grained modeling of nanostructure and asphaltene aggregation in asphalt binder using dissipative particle dynamics 2021 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier This study aims to develop coarse grained models of asphalt binders and study nanostructure and aggregation behavior of asphalt binders using Dissipative Particle Dynamics (DPD). The coarse-grained models of asphalt binders with different SARA (asphaltene, aromatic, resin and saturate) fractions were built with the mapping of bead groups and the calculation of forcefield parameters. The simulation results were validated through the calculated molecular structure parameters including interlayer distance and diffusion coefficient of asphaltene. The ordered stacking structures (T shape, face–face, and offset face–face stacking) were observed and the aggregation patterns of asphaltene was more obvious between the same type of asphaltene molecules due to self-similarity. The aggregation rates of asphaltene of three asphalt binders were found positively correlated with the mass fractions of asphaltene, which can be used to better predict relative viscosity of asphalt binders. The colloid structure of coarse-grained asphalt binders was observed on the mesoscale platform with small variations of localized nanostructure in three asphalt models. On the other hand, asphaltene showed the lowest diffusion coefficient that was similar among different asphalt binders. The analysis findings indicated that coarse grained modeling with DPD enables large-size model asphalt systems for observation of morphology and aggregation of asphaltene, providing foundation to study complex molecular interaction in polymer modified asphalt binder. Asphalt Coarse grained model Dissipative particle dynamics Asphaltene aggregation Nanostructure Wang, Hao verfasserin aut Enthalten in Construction and building materials Amsterdam [u.a.] : Elsevier Science, 1987 314 Online-Ressource (DE-627)320423115 (DE-600)2002804-0 (DE-576)259271187 nnns volume:314 GBV_USEFLAG_U SYSFLAG_U GBV_ELV 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_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_2006 GBV_ILN_2008 GBV_ILN_2010 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_2088 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_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4322 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 56.45 Baustoffkunde AR 314
allfieldsGer	10.1016/j.conbuildmat.2021.125605 doi (DE-627)ELV007028334 (ELSEVIER)S0950-0618(21)03342-0 DE-627 ger DE-627 rda eng 690 DE-600 56.45 bkl Tang, Jin verfasserin aut Coarse grained modeling of nanostructure and asphaltene aggregation in asphalt binder using dissipative particle dynamics 2021 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier This study aims to develop coarse grained models of asphalt binders and study nanostructure and aggregation behavior of asphalt binders using Dissipative Particle Dynamics (DPD). The coarse-grained models of asphalt binders with different SARA (asphaltene, aromatic, resin and saturate) fractions were built with the mapping of bead groups and the calculation of forcefield parameters. The simulation results were validated through the calculated molecular structure parameters including interlayer distance and diffusion coefficient of asphaltene. The ordered stacking structures (T shape, face–face, and offset face–face stacking) were observed and the aggregation patterns of asphaltene was more obvious between the same type of asphaltene molecules due to self-similarity. The aggregation rates of asphaltene of three asphalt binders were found positively correlated with the mass fractions of asphaltene, which can be used to better predict relative viscosity of asphalt binders. The colloid structure of coarse-grained asphalt binders was observed on the mesoscale platform with small variations of localized nanostructure in three asphalt models. On the other hand, asphaltene showed the lowest diffusion coefficient that was similar among different asphalt binders. The analysis findings indicated that coarse grained modeling with DPD enables large-size model asphalt systems for observation of morphology and aggregation of asphaltene, providing foundation to study complex molecular interaction in polymer modified asphalt binder. Asphalt Coarse grained model Dissipative particle dynamics Asphaltene aggregation Nanostructure Wang, Hao verfasserin aut Enthalten in Construction and building materials Amsterdam [u.a.] : Elsevier Science, 1987 314 Online-Ressource (DE-627)320423115 (DE-600)2002804-0 (DE-576)259271187 nnns volume:314 GBV_USEFLAG_U SYSFLAG_U GBV_ELV 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_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_2006 GBV_ILN_2008 GBV_ILN_2010 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_2088 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_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4322 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 56.45 Baustoffkunde AR 314
allfieldsSound	10.1016/j.conbuildmat.2021.125605 doi (DE-627)ELV007028334 (ELSEVIER)S0950-0618(21)03342-0 DE-627 ger DE-627 rda eng 690 DE-600 56.45 bkl Tang, Jin verfasserin aut Coarse grained modeling of nanostructure and asphaltene aggregation in asphalt binder using dissipative particle dynamics 2021 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier This study aims to develop coarse grained models of asphalt binders and study nanostructure and aggregation behavior of asphalt binders using Dissipative Particle Dynamics (DPD). The coarse-grained models of asphalt binders with different SARA (asphaltene, aromatic, resin and saturate) fractions were built with the mapping of bead groups and the calculation of forcefield parameters. The simulation results were validated through the calculated molecular structure parameters including interlayer distance and diffusion coefficient of asphaltene. The ordered stacking structures (T shape, face–face, and offset face–face stacking) were observed and the aggregation patterns of asphaltene was more obvious between the same type of asphaltene molecules due to self-similarity. The aggregation rates of asphaltene of three asphalt binders were found positively correlated with the mass fractions of asphaltene, which can be used to better predict relative viscosity of asphalt binders. The colloid structure of coarse-grained asphalt binders was observed on the mesoscale platform with small variations of localized nanostructure in three asphalt models. On the other hand, asphaltene showed the lowest diffusion coefficient that was similar among different asphalt binders. The analysis findings indicated that coarse grained modeling with DPD enables large-size model asphalt systems for observation of morphology and aggregation of asphaltene, providing foundation to study complex molecular interaction in polymer modified asphalt binder. Asphalt Coarse grained model Dissipative particle dynamics Asphaltene aggregation Nanostructure Wang, Hao verfasserin aut Enthalten in Construction and building materials Amsterdam [u.a.] : Elsevier Science, 1987 314 Online-Ressource (DE-627)320423115 (DE-600)2002804-0 (DE-576)259271187 nnns volume:314 GBV_USEFLAG_U SYSFLAG_U GBV_ELV 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_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_2006 GBV_ILN_2008 GBV_ILN_2010 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_2088 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_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4322 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 56.45 Baustoffkunde AR 314
language	English
source	Enthalten in Construction and building materials 314 volume:314
sourceStr	Enthalten in Construction and building materials 314 volume:314
format_phy_str_mv	Article
bklname	Baustoffkunde
institution	findex.gbv.de
topic_facet	Asphalt Coarse grained model Dissipative particle dynamics Asphaltene aggregation Nanostructure
dewey-raw	690
isfreeaccess_bool	false
container_title	Construction and building materials
authorswithroles_txt_mv	Tang, Jin @@aut@@ Wang, Hao @@aut@@
publishDateDaySort_date	2021-01-01T00:00:00Z
hierarchy_top_id	320423115
dewey-sort	3690
id	ELV007028334
language_de	englisch
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author	Tang, Jin
spellingShingle	Tang, Jin ddc 690 bkl 56.45 misc Asphalt misc Coarse grained model misc Dissipative particle dynamics misc Asphaltene aggregation misc Nanostructure Coarse grained modeling of nanostructure and asphaltene aggregation in asphalt binder using dissipative particle dynamics
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topic_title	690 DE-600 56.45 bkl Coarse grained modeling of nanostructure and asphaltene aggregation in asphalt binder using dissipative particle dynamics Asphalt Coarse grained model Dissipative particle dynamics Asphaltene aggregation Nanostructure
topic	ddc 690 bkl 56.45 misc Asphalt misc Coarse grained model misc Dissipative particle dynamics misc Asphaltene aggregation misc Nanostructure
topic_unstemmed	ddc 690 bkl 56.45 misc Asphalt misc Coarse grained model misc Dissipative particle dynamics misc Asphaltene aggregation misc Nanostructure
topic_browse	ddc 690 bkl 56.45 misc Asphalt misc Coarse grained model misc Dissipative particle dynamics misc Asphaltene aggregation misc Nanostructure
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title	Coarse grained modeling of nanostructure and asphaltene aggregation in asphalt binder using dissipative particle dynamics
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title_full	Coarse grained modeling of nanostructure and asphaltene aggregation in asphalt binder using dissipative particle dynamics
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title_sort	coarse grained modeling of nanostructure and asphaltene aggregation in asphalt binder using dissipative particle dynamics
title_auth	Coarse grained modeling of nanostructure and asphaltene aggregation in asphalt binder using dissipative particle dynamics
abstract	This study aims to develop coarse grained models of asphalt binders and study nanostructure and aggregation behavior of asphalt binders using Dissipative Particle Dynamics (DPD). The coarse-grained models of asphalt binders with different SARA (asphaltene, aromatic, resin and saturate) fractions were built with the mapping of bead groups and the calculation of forcefield parameters. The simulation results were validated through the calculated molecular structure parameters including interlayer distance and diffusion coefficient of asphaltene. The ordered stacking structures (T shape, face–face, and offset face–face stacking) were observed and the aggregation patterns of asphaltene was more obvious between the same type of asphaltene molecules due to self-similarity. The aggregation rates of asphaltene of three asphalt binders were found positively correlated with the mass fractions of asphaltene, which can be used to better predict relative viscosity of asphalt binders. The colloid structure of coarse-grained asphalt binders was observed on the mesoscale platform with small variations of localized nanostructure in three asphalt models. On the other hand, asphaltene showed the lowest diffusion coefficient that was similar among different asphalt binders. The analysis findings indicated that coarse grained modeling with DPD enables large-size model asphalt systems for observation of morphology and aggregation of asphaltene, providing foundation to study complex molecular interaction in polymer modified asphalt binder.
abstractGer	This study aims to develop coarse grained models of asphalt binders and study nanostructure and aggregation behavior of asphalt binders using Dissipative Particle Dynamics (DPD). The coarse-grained models of asphalt binders with different SARA (asphaltene, aromatic, resin and saturate) fractions were built with the mapping of bead groups and the calculation of forcefield parameters. The simulation results were validated through the calculated molecular structure parameters including interlayer distance and diffusion coefficient of asphaltene. The ordered stacking structures (T shape, face–face, and offset face–face stacking) were observed and the aggregation patterns of asphaltene was more obvious between the same type of asphaltene molecules due to self-similarity. The aggregation rates of asphaltene of three asphalt binders were found positively correlated with the mass fractions of asphaltene, which can be used to better predict relative viscosity of asphalt binders. The colloid structure of coarse-grained asphalt binders was observed on the mesoscale platform with small variations of localized nanostructure in three asphalt models. On the other hand, asphaltene showed the lowest diffusion coefficient that was similar among different asphalt binders. The analysis findings indicated that coarse grained modeling with DPD enables large-size model asphalt systems for observation of morphology and aggregation of asphaltene, providing foundation to study complex molecular interaction in polymer modified asphalt binder.
abstract_unstemmed	This study aims to develop coarse grained models of asphalt binders and study nanostructure and aggregation behavior of asphalt binders using Dissipative Particle Dynamics (DPD). The coarse-grained models of asphalt binders with different SARA (asphaltene, aromatic, resin and saturate) fractions were built with the mapping of bead groups and the calculation of forcefield parameters. The simulation results were validated through the calculated molecular structure parameters including interlayer distance and diffusion coefficient of asphaltene. The ordered stacking structures (T shape, face–face, and offset face–face stacking) were observed and the aggregation patterns of asphaltene was more obvious between the same type of asphaltene molecules due to self-similarity. The aggregation rates of asphaltene of three asphalt binders were found positively correlated with the mass fractions of asphaltene, which can be used to better predict relative viscosity of asphalt binders. The colloid structure of coarse-grained asphalt binders was observed on the mesoscale platform with small variations of localized nanostructure in three asphalt models. On the other hand, asphaltene showed the lowest diffusion coefficient that was similar among different asphalt binders. The analysis findings indicated that coarse grained modeling with DPD enables large-size model asphalt systems for observation of morphology and aggregation of asphaltene, providing foundation to study complex molecular interaction in polymer modified asphalt binder.
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title_short	Coarse grained modeling of nanostructure and asphaltene aggregation in asphalt binder using dissipative particle dynamics
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doi_str	10.1016/j.conbuildmat.2021.125605
up_date	2024-07-06T23:22:29.118Z
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Coarse grained modeling of nanostructure and asphaltene aggregation in asphalt binder using dissipative particle dynamics

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