Molecular insight into the fluidity of cement pastes: Nano-boundary lubrication of cementitious materials

The workability mechanism of fresh concrete at the molecular level remains essentially unexplored. To understand the molecular origin for cement fluidity, molecular dynamics and Density Function Theory (DFT) were utilized to construct a shear model of Calcium-Silicate-Hydrate (C-S-H) layers. The str...
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Gespeichert in:

Autor*in:	Wang, Muhan [verfasserIn] Zhang, Kaixuan [verfasserIn] Ji, Xiang [verfasserIn] Wang, Pan [verfasserIn] Ma, Hongyan [verfasserIn] Zhang, Jun [verfasserIn] Hou, Dongshuai [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2021

Schlagwörter:	Cement hydration Fluidity of cement Nano interface Molecular dynamics Quantum chemistry

Übergeordnetes Werk:	Enthalten in: Construction and building materials - Amsterdam [u.a.] : Elsevier Science, 1987, 316
Übergeordnetes Werk:	volume:316

DOI / URN:	10.1016/j.conbuildmat.2021.125800

Katalog-ID:	ELV007192231

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650		4	\|a Cement hydration
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650		4	\|a Nano interface
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700	1		\|a Zhang, Jun \|e verfasserin \|4 aut
700	1		\|a Hou, Dongshuai \|e verfasserin \|4 aut
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allfields	10.1016/j.conbuildmat.2021.125800 doi (DE-627)ELV007192231 (ELSEVIER)S0950-0618(21)03533-9 DE-627 ger DE-627 rda eng 690 DE-600 56.45 bkl Wang, Muhan verfasserin aut Molecular insight into the fluidity of cement pastes: Nano-boundary lubrication of cementitious materials 2021 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The workability mechanism of fresh concrete at the molecular level remains essentially unexplored. To understand the molecular origin for cement fluidity, molecular dynamics and Density Function Theory (DFT) were utilized to construct a shear model of Calcium-Silicate-Hydrate (C-S-H) layers. The structure, dynamics, and reactivity of ultra-confined pore solution between C-S-H gels are systematically investigated. Under shear loading, periodic oscillation of friction force is observed as the typically Couette flow and the interfacial friction force is reduced from 35.2 Kcal/mol·Å to 3.3 Kcal/mol·Å with water content increasing. All of the systems contain breakage of noncovalent bonds of water-Ca and water-water in the lubrication process. But, the obvious breakage of covalent bonds is found in the low-water content system, in which a part of Ca atoms is separated from the C-S-H matrix for lubricating that does not occur in the high-water content system. Furthermore, DFT studies monitor the reaction pathway for the dissociation of water molecules and calcium ions from silicon oxide tetrahedrons. In the energetic respect, it distinguishes covalent-ionic bond transformation and H-bond breakage. The atomic-level mechanisms provide new insights on workability design for fresh concrete. Cement hydration Fluidity of cement Nano interface Molecular dynamics Quantum chemistry Zhang, Kaixuan verfasserin aut Ji, Xiang verfasserin aut Wang, Pan verfasserin aut Ma, Hongyan verfasserin aut Zhang, Jun verfasserin aut Hou, Dongshuai verfasserin aut Enthalten in Construction and building materials Amsterdam [u.a.] : Elsevier Science, 1987 316 Online-Ressource (DE-627)320423115 (DE-600)2002804-0 (DE-576)259271187 nnns volume:316 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 316
spelling	10.1016/j.conbuildmat.2021.125800 doi (DE-627)ELV007192231 (ELSEVIER)S0950-0618(21)03533-9 DE-627 ger DE-627 rda eng 690 DE-600 56.45 bkl Wang, Muhan verfasserin aut Molecular insight into the fluidity of cement pastes: Nano-boundary lubrication of cementitious materials 2021 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The workability mechanism of fresh concrete at the molecular level remains essentially unexplored. To understand the molecular origin for cement fluidity, molecular dynamics and Density Function Theory (DFT) were utilized to construct a shear model of Calcium-Silicate-Hydrate (C-S-H) layers. The structure, dynamics, and reactivity of ultra-confined pore solution between C-S-H gels are systematically investigated. Under shear loading, periodic oscillation of friction force is observed as the typically Couette flow and the interfacial friction force is reduced from 35.2 Kcal/mol·Å to 3.3 Kcal/mol·Å with water content increasing. All of the systems contain breakage of noncovalent bonds of water-Ca and water-water in the lubrication process. But, the obvious breakage of covalent bonds is found in the low-water content system, in which a part of Ca atoms is separated from the C-S-H matrix for lubricating that does not occur in the high-water content system. Furthermore, DFT studies monitor the reaction pathway for the dissociation of water molecules and calcium ions from silicon oxide tetrahedrons. In the energetic respect, it distinguishes covalent-ionic bond transformation and H-bond breakage. The atomic-level mechanisms provide new insights on workability design for fresh concrete. Cement hydration Fluidity of cement Nano interface Molecular dynamics Quantum chemistry Zhang, Kaixuan verfasserin aut Ji, Xiang verfasserin aut Wang, Pan verfasserin aut Ma, Hongyan verfasserin aut Zhang, Jun verfasserin aut Hou, Dongshuai verfasserin aut Enthalten in Construction and building materials Amsterdam [u.a.] : Elsevier Science, 1987 316 Online-Ressource (DE-627)320423115 (DE-600)2002804-0 (DE-576)259271187 nnns volume:316 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 316
allfields_unstemmed	10.1016/j.conbuildmat.2021.125800 doi (DE-627)ELV007192231 (ELSEVIER)S0950-0618(21)03533-9 DE-627 ger DE-627 rda eng 690 DE-600 56.45 bkl Wang, Muhan verfasserin aut Molecular insight into the fluidity of cement pastes: Nano-boundary lubrication of cementitious materials 2021 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The workability mechanism of fresh concrete at the molecular level remains essentially unexplored. To understand the molecular origin for cement fluidity, molecular dynamics and Density Function Theory (DFT) were utilized to construct a shear model of Calcium-Silicate-Hydrate (C-S-H) layers. The structure, dynamics, and reactivity of ultra-confined pore solution between C-S-H gels are systematically investigated. Under shear loading, periodic oscillation of friction force is observed as the typically Couette flow and the interfacial friction force is reduced from 35.2 Kcal/mol·Å to 3.3 Kcal/mol·Å with water content increasing. All of the systems contain breakage of noncovalent bonds of water-Ca and water-water in the lubrication process. But, the obvious breakage of covalent bonds is found in the low-water content system, in which a part of Ca atoms is separated from the C-S-H matrix for lubricating that does not occur in the high-water content system. Furthermore, DFT studies monitor the reaction pathway for the dissociation of water molecules and calcium ions from silicon oxide tetrahedrons. In the energetic respect, it distinguishes covalent-ionic bond transformation and H-bond breakage. The atomic-level mechanisms provide new insights on workability design for fresh concrete. Cement hydration Fluidity of cement Nano interface Molecular dynamics Quantum chemistry Zhang, Kaixuan verfasserin aut Ji, Xiang verfasserin aut Wang, Pan verfasserin aut Ma, Hongyan verfasserin aut Zhang, Jun verfasserin aut Hou, Dongshuai verfasserin aut Enthalten in Construction and building materials Amsterdam [u.a.] : Elsevier Science, 1987 316 Online-Ressource (DE-627)320423115 (DE-600)2002804-0 (DE-576)259271187 nnns volume:316 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 316
allfieldsGer	10.1016/j.conbuildmat.2021.125800 doi (DE-627)ELV007192231 (ELSEVIER)S0950-0618(21)03533-9 DE-627 ger DE-627 rda eng 690 DE-600 56.45 bkl Wang, Muhan verfasserin aut Molecular insight into the fluidity of cement pastes: Nano-boundary lubrication of cementitious materials 2021 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The workability mechanism of fresh concrete at the molecular level remains essentially unexplored. To understand the molecular origin for cement fluidity, molecular dynamics and Density Function Theory (DFT) were utilized to construct a shear model of Calcium-Silicate-Hydrate (C-S-H) layers. The structure, dynamics, and reactivity of ultra-confined pore solution between C-S-H gels are systematically investigated. Under shear loading, periodic oscillation of friction force is observed as the typically Couette flow and the interfacial friction force is reduced from 35.2 Kcal/mol·Å to 3.3 Kcal/mol·Å with water content increasing. All of the systems contain breakage of noncovalent bonds of water-Ca and water-water in the lubrication process. But, the obvious breakage of covalent bonds is found in the low-water content system, in which a part of Ca atoms is separated from the C-S-H matrix for lubricating that does not occur in the high-water content system. Furthermore, DFT studies monitor the reaction pathway for the dissociation of water molecules and calcium ions from silicon oxide tetrahedrons. In the energetic respect, it distinguishes covalent-ionic bond transformation and H-bond breakage. The atomic-level mechanisms provide new insights on workability design for fresh concrete. Cement hydration Fluidity of cement Nano interface Molecular dynamics Quantum chemistry Zhang, Kaixuan verfasserin aut Ji, Xiang verfasserin aut Wang, Pan verfasserin aut Ma, Hongyan verfasserin aut Zhang, Jun verfasserin aut Hou, Dongshuai verfasserin aut Enthalten in Construction and building materials Amsterdam [u.a.] : Elsevier Science, 1987 316 Online-Ressource (DE-627)320423115 (DE-600)2002804-0 (DE-576)259271187 nnns volume:316 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 316
allfieldsSound	10.1016/j.conbuildmat.2021.125800 doi (DE-627)ELV007192231 (ELSEVIER)S0950-0618(21)03533-9 DE-627 ger DE-627 rda eng 690 DE-600 56.45 bkl Wang, Muhan verfasserin aut Molecular insight into the fluidity of cement pastes: Nano-boundary lubrication of cementitious materials 2021 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The workability mechanism of fresh concrete at the molecular level remains essentially unexplored. To understand the molecular origin for cement fluidity, molecular dynamics and Density Function Theory (DFT) were utilized to construct a shear model of Calcium-Silicate-Hydrate (C-S-H) layers. The structure, dynamics, and reactivity of ultra-confined pore solution between C-S-H gels are systematically investigated. Under shear loading, periodic oscillation of friction force is observed as the typically Couette flow and the interfacial friction force is reduced from 35.2 Kcal/mol·Å to 3.3 Kcal/mol·Å with water content increasing. All of the systems contain breakage of noncovalent bonds of water-Ca and water-water in the lubrication process. But, the obvious breakage of covalent bonds is found in the low-water content system, in which a part of Ca atoms is separated from the C-S-H matrix for lubricating that does not occur in the high-water content system. Furthermore, DFT studies monitor the reaction pathway for the dissociation of water molecules and calcium ions from silicon oxide tetrahedrons. In the energetic respect, it distinguishes covalent-ionic bond transformation and H-bond breakage. The atomic-level mechanisms provide new insights on workability design for fresh concrete. Cement hydration Fluidity of cement Nano interface Molecular dynamics Quantum chemistry Zhang, Kaixuan verfasserin aut Ji, Xiang verfasserin aut Wang, Pan verfasserin aut Ma, Hongyan verfasserin aut Zhang, Jun verfasserin aut Hou, Dongshuai verfasserin aut Enthalten in Construction and building materials Amsterdam [u.a.] : Elsevier Science, 1987 316 Online-Ressource (DE-627)320423115 (DE-600)2002804-0 (DE-576)259271187 nnns volume:316 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 316
language	English
source	Enthalten in Construction and building materials 316 volume:316
sourceStr	Enthalten in Construction and building materials 316 volume:316
format_phy_str_mv	Article
bklname	Baustoffkunde
institution	findex.gbv.de
topic_facet	Cement hydration Fluidity of cement Nano interface Molecular dynamics Quantum chemistry
dewey-raw	690
isfreeaccess_bool	false
container_title	Construction and building materials
authorswithroles_txt_mv	Wang, Muhan @@aut@@ Zhang, Kaixuan @@aut@@ Ji, Xiang @@aut@@ Wang, Pan @@aut@@ Ma, Hongyan @@aut@@ Zhang, Jun @@aut@@ Hou, Dongshuai @@aut@@
publishDateDaySort_date	2021-01-01T00:00:00Z
hierarchy_top_id	320423115
dewey-sort	3690
id	ELV007192231
language_de	englisch
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author	Wang, Muhan
spellingShingle	Wang, Muhan ddc 690 bkl 56.45 misc Cement hydration misc Fluidity of cement misc Nano interface misc Molecular dynamics misc Quantum chemistry Molecular insight into the fluidity of cement pastes: Nano-boundary lubrication of cementitious materials
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topic_title	690 DE-600 56.45 bkl Molecular insight into the fluidity of cement pastes: Nano-boundary lubrication of cementitious materials Cement hydration Fluidity of cement Nano interface Molecular dynamics Quantum chemistry
topic	ddc 690 bkl 56.45 misc Cement hydration misc Fluidity of cement misc Nano interface misc Molecular dynamics misc Quantum chemistry
topic_unstemmed	ddc 690 bkl 56.45 misc Cement hydration misc Fluidity of cement misc Nano interface misc Molecular dynamics misc Quantum chemistry
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title	Molecular insight into the fluidity of cement pastes: Nano-boundary lubrication of cementitious materials
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title_full	Molecular insight into the fluidity of cement pastes: Nano-boundary lubrication of cementitious materials
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title_sort	molecular insight into the fluidity of cement pastes: nano-boundary lubrication of cementitious materials
title_auth	Molecular insight into the fluidity of cement pastes: Nano-boundary lubrication of cementitious materials
abstract	The workability mechanism of fresh concrete at the molecular level remains essentially unexplored. To understand the molecular origin for cement fluidity, molecular dynamics and Density Function Theory (DFT) were utilized to construct a shear model of Calcium-Silicate-Hydrate (C-S-H) layers. The structure, dynamics, and reactivity of ultra-confined pore solution between C-S-H gels are systematically investigated. Under shear loading, periodic oscillation of friction force is observed as the typically Couette flow and the interfacial friction force is reduced from 35.2 Kcal/mol·Å to 3.3 Kcal/mol·Å with water content increasing. All of the systems contain breakage of noncovalent bonds of water-Ca and water-water in the lubrication process. But, the obvious breakage of covalent bonds is found in the low-water content system, in which a part of Ca atoms is separated from the C-S-H matrix for lubricating that does not occur in the high-water content system. Furthermore, DFT studies monitor the reaction pathway for the dissociation of water molecules and calcium ions from silicon oxide tetrahedrons. In the energetic respect, it distinguishes covalent-ionic bond transformation and H-bond breakage. The atomic-level mechanisms provide new insights on workability design for fresh concrete.
abstractGer	The workability mechanism of fresh concrete at the molecular level remains essentially unexplored. To understand the molecular origin for cement fluidity, molecular dynamics and Density Function Theory (DFT) were utilized to construct a shear model of Calcium-Silicate-Hydrate (C-S-H) layers. The structure, dynamics, and reactivity of ultra-confined pore solution between C-S-H gels are systematically investigated. Under shear loading, periodic oscillation of friction force is observed as the typically Couette flow and the interfacial friction force is reduced from 35.2 Kcal/mol·Å to 3.3 Kcal/mol·Å with water content increasing. All of the systems contain breakage of noncovalent bonds of water-Ca and water-water in the lubrication process. But, the obvious breakage of covalent bonds is found in the low-water content system, in which a part of Ca atoms is separated from the C-S-H matrix for lubricating that does not occur in the high-water content system. Furthermore, DFT studies monitor the reaction pathway for the dissociation of water molecules and calcium ions from silicon oxide tetrahedrons. In the energetic respect, it distinguishes covalent-ionic bond transformation and H-bond breakage. The atomic-level mechanisms provide new insights on workability design for fresh concrete.
abstract_unstemmed	The workability mechanism of fresh concrete at the molecular level remains essentially unexplored. To understand the molecular origin for cement fluidity, molecular dynamics and Density Function Theory (DFT) were utilized to construct a shear model of Calcium-Silicate-Hydrate (C-S-H) layers. The structure, dynamics, and reactivity of ultra-confined pore solution between C-S-H gels are systematically investigated. Under shear loading, periodic oscillation of friction force is observed as the typically Couette flow and the interfacial friction force is reduced from 35.2 Kcal/mol·Å to 3.3 Kcal/mol·Å with water content increasing. All of the systems contain breakage of noncovalent bonds of water-Ca and water-water in the lubrication process. But, the obvious breakage of covalent bonds is found in the low-water content system, in which a part of Ca atoms is separated from the C-S-H matrix for lubricating that does not occur in the high-water content system. Furthermore, DFT studies monitor the reaction pathway for the dissociation of water molecules and calcium ions from silicon oxide tetrahedrons. In the energetic respect, it distinguishes covalent-ionic bond transformation and H-bond breakage. The atomic-level mechanisms provide new insights on workability design for fresh concrete.
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title_short	Molecular insight into the fluidity of cement pastes: Nano-boundary lubrication of cementitious materials
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author2	Zhang, Kaixuan Ji, Xiang Wang, Pan Ma, Hongyan Zhang, Jun Hou, Dongshuai
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doi_str	10.1016/j.conbuildmat.2021.125800
up_date	2024-07-06T23:55:14.657Z
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Molecular insight into the fluidity of cement pastes: Nano-boundary lubrication of cementitious materials

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