Hydrostatic compression and pressure phase transition of major Portland cement constituents – Insights via molecular dynamics modeling

The complex composite material cement paste (CP) is under high pressures in underwater applications and when impact loading occurs. The mechanical behavior of cement paste to hydrostatic compression results from mechanical deformations of each phase, including unhydrated and hydrated minerals. Molec...
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Autor*in:	Ingrid M. Padilla Espinosa [verfasserIn] Nirmalay Barua [verfasserIn] Ram V. Mohan [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2022

Schlagwörter:	ReaxFF Cement paste Molecular dynamics Hydrostatic compression Unhydrated cement paste phases

Übergeordnetes Werk:	In: Cement - Elsevier, 2022, 7(2022), Seite 100017-
Übergeordnetes Werk:	volume:7 ; year:2022 ; pages:100017-

Links:	Link aufrufen Link aufrufen Link aufrufen Journal toc

DOI / URN:	10.1016/j.cement.2021.100017

Katalog-ID:	DOAJ064286452

Internformat


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520			\|a The complex composite material cement paste (CP) is under high pressures in underwater applications and when impact loading occurs. The mechanical behavior of cement paste to hydrostatic compression results from mechanical deformations of each phase, including unhydrated and hydrated minerals. Molecular Dynamics was used to study the atomistic deformation of individual unhydrated cement phases with increasing hydrostatic pressures. The pressure-specific volume Birch-Murnaghan equation of state (EoS) and the bulk modulus at zero pressure were determined for each phase. Results show that the bulk modulus and compressibility are pressure dependent. For tricalcium silicate (C3S), dicalcium silicate (C2S), and tricalcium aluminate (C3A), the bulk modulus increases, while the volume compression decreases with increasing pressure. The C3S and C3A phases are stable during hydrostatic compression and exhibit isotropic behavior. The C2S phase is not stable and shows anisotropic behavior. These results explain the effect of unreacted cement clinkers on cement paste mechanical behavior under high pressure based on the response of individual phases.
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allfields	10.1016/j.cement.2021.100017 doi (DE-627)DOAJ064286452 (DE-599)DOAJ12cb50f612b14ed1bce4b4765b2f0b8b DE-627 ger DE-627 rakwb eng TP875-888 Ingrid M. Padilla Espinosa verfasserin aut Hydrostatic compression and pressure phase transition of major Portland cement constituents – Insights via molecular dynamics modeling 2022 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The complex composite material cement paste (CP) is under high pressures in underwater applications and when impact loading occurs. The mechanical behavior of cement paste to hydrostatic compression results from mechanical deformations of each phase, including unhydrated and hydrated minerals. Molecular Dynamics was used to study the atomistic deformation of individual unhydrated cement phases with increasing hydrostatic pressures. The pressure-specific volume Birch-Murnaghan equation of state (EoS) and the bulk modulus at zero pressure were determined for each phase. Results show that the bulk modulus and compressibility are pressure dependent. For tricalcium silicate (C3S), dicalcium silicate (C2S), and tricalcium aluminate (C3A), the bulk modulus increases, while the volume compression decreases with increasing pressure. The C3S and C3A phases are stable during hydrostatic compression and exhibit isotropic behavior. The C2S phase is not stable and shows anisotropic behavior. These results explain the effect of unreacted cement clinkers on cement paste mechanical behavior under high pressure based on the response of individual phases. ReaxFF Cement paste Molecular dynamics Hydrostatic compression Unhydrated cement paste phases Cement industries Nirmalay Barua verfasserin aut Ram V. Mohan verfasserin aut In Cement Elsevier, 2022 7(2022), Seite 100017- (DE-627)175294979X 26665492 nnns volume:7 year:2022 pages:100017- https://doi.org/10.1016/j.cement.2021.100017 kostenfrei https://doaj.org/article/12cb50f612b14ed1bce4b4765b2f0b8b kostenfrei http://www.sciencedirect.com/science/article/pii/S2666549221000141 kostenfrei https://doaj.org/toc/2666-5492 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_39 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_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 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_4367 GBV_ILN_4392 GBV_ILN_4393 GBV_ILN_4700 AR 7 2022 100017-
spelling	10.1016/j.cement.2021.100017 doi (DE-627)DOAJ064286452 (DE-599)DOAJ12cb50f612b14ed1bce4b4765b2f0b8b DE-627 ger DE-627 rakwb eng TP875-888 Ingrid M. Padilla Espinosa verfasserin aut Hydrostatic compression and pressure phase transition of major Portland cement constituents – Insights via molecular dynamics modeling 2022 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The complex composite material cement paste (CP) is under high pressures in underwater applications and when impact loading occurs. The mechanical behavior of cement paste to hydrostatic compression results from mechanical deformations of each phase, including unhydrated and hydrated minerals. Molecular Dynamics was used to study the atomistic deformation of individual unhydrated cement phases with increasing hydrostatic pressures. The pressure-specific volume Birch-Murnaghan equation of state (EoS) and the bulk modulus at zero pressure were determined for each phase. Results show that the bulk modulus and compressibility are pressure dependent. For tricalcium silicate (C3S), dicalcium silicate (C2S), and tricalcium aluminate (C3A), the bulk modulus increases, while the volume compression decreases with increasing pressure. The C3S and C3A phases are stable during hydrostatic compression and exhibit isotropic behavior. The C2S phase is not stable and shows anisotropic behavior. These results explain the effect of unreacted cement clinkers on cement paste mechanical behavior under high pressure based on the response of individual phases. ReaxFF Cement paste Molecular dynamics Hydrostatic compression Unhydrated cement paste phases Cement industries Nirmalay Barua verfasserin aut Ram V. Mohan verfasserin aut In Cement Elsevier, 2022 7(2022), Seite 100017- (DE-627)175294979X 26665492 nnns volume:7 year:2022 pages:100017- https://doi.org/10.1016/j.cement.2021.100017 kostenfrei https://doaj.org/article/12cb50f612b14ed1bce4b4765b2f0b8b kostenfrei http://www.sciencedirect.com/science/article/pii/S2666549221000141 kostenfrei https://doaj.org/toc/2666-5492 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_39 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_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 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_4367 GBV_ILN_4392 GBV_ILN_4393 GBV_ILN_4700 AR 7 2022 100017-
allfields_unstemmed	10.1016/j.cement.2021.100017 doi (DE-627)DOAJ064286452 (DE-599)DOAJ12cb50f612b14ed1bce4b4765b2f0b8b DE-627 ger DE-627 rakwb eng TP875-888 Ingrid M. Padilla Espinosa verfasserin aut Hydrostatic compression and pressure phase transition of major Portland cement constituents – Insights via molecular dynamics modeling 2022 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The complex composite material cement paste (CP) is under high pressures in underwater applications and when impact loading occurs. The mechanical behavior of cement paste to hydrostatic compression results from mechanical deformations of each phase, including unhydrated and hydrated minerals. Molecular Dynamics was used to study the atomistic deformation of individual unhydrated cement phases with increasing hydrostatic pressures. The pressure-specific volume Birch-Murnaghan equation of state (EoS) and the bulk modulus at zero pressure were determined for each phase. Results show that the bulk modulus and compressibility are pressure dependent. For tricalcium silicate (C3S), dicalcium silicate (C2S), and tricalcium aluminate (C3A), the bulk modulus increases, while the volume compression decreases with increasing pressure. The C3S and C3A phases are stable during hydrostatic compression and exhibit isotropic behavior. The C2S phase is not stable and shows anisotropic behavior. These results explain the effect of unreacted cement clinkers on cement paste mechanical behavior under high pressure based on the response of individual phases. ReaxFF Cement paste Molecular dynamics Hydrostatic compression Unhydrated cement paste phases Cement industries Nirmalay Barua verfasserin aut Ram V. Mohan verfasserin aut In Cement Elsevier, 2022 7(2022), Seite 100017- (DE-627)175294979X 26665492 nnns volume:7 year:2022 pages:100017- https://doi.org/10.1016/j.cement.2021.100017 kostenfrei https://doaj.org/article/12cb50f612b14ed1bce4b4765b2f0b8b kostenfrei http://www.sciencedirect.com/science/article/pii/S2666549221000141 kostenfrei https://doaj.org/toc/2666-5492 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_39 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_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 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_4367 GBV_ILN_4392 GBV_ILN_4393 GBV_ILN_4700 AR 7 2022 100017-
allfieldsGer	10.1016/j.cement.2021.100017 doi (DE-627)DOAJ064286452 (DE-599)DOAJ12cb50f612b14ed1bce4b4765b2f0b8b DE-627 ger DE-627 rakwb eng TP875-888 Ingrid M. Padilla Espinosa verfasserin aut Hydrostatic compression and pressure phase transition of major Portland cement constituents – Insights via molecular dynamics modeling 2022 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The complex composite material cement paste (CP) is under high pressures in underwater applications and when impact loading occurs. The mechanical behavior of cement paste to hydrostatic compression results from mechanical deformations of each phase, including unhydrated and hydrated minerals. Molecular Dynamics was used to study the atomistic deformation of individual unhydrated cement phases with increasing hydrostatic pressures. The pressure-specific volume Birch-Murnaghan equation of state (EoS) and the bulk modulus at zero pressure were determined for each phase. Results show that the bulk modulus and compressibility are pressure dependent. For tricalcium silicate (C3S), dicalcium silicate (C2S), and tricalcium aluminate (C3A), the bulk modulus increases, while the volume compression decreases with increasing pressure. The C3S and C3A phases are stable during hydrostatic compression and exhibit isotropic behavior. The C2S phase is not stable and shows anisotropic behavior. These results explain the effect of unreacted cement clinkers on cement paste mechanical behavior under high pressure based on the response of individual phases. ReaxFF Cement paste Molecular dynamics Hydrostatic compression Unhydrated cement paste phases Cement industries Nirmalay Barua verfasserin aut Ram V. Mohan verfasserin aut In Cement Elsevier, 2022 7(2022), Seite 100017- (DE-627)175294979X 26665492 nnns volume:7 year:2022 pages:100017- https://doi.org/10.1016/j.cement.2021.100017 kostenfrei https://doaj.org/article/12cb50f612b14ed1bce4b4765b2f0b8b kostenfrei http://www.sciencedirect.com/science/article/pii/S2666549221000141 kostenfrei https://doaj.org/toc/2666-5492 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_39 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_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 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_4367 GBV_ILN_4392 GBV_ILN_4393 GBV_ILN_4700 AR 7 2022 100017-
allfieldsSound	10.1016/j.cement.2021.100017 doi (DE-627)DOAJ064286452 (DE-599)DOAJ12cb50f612b14ed1bce4b4765b2f0b8b DE-627 ger DE-627 rakwb eng TP875-888 Ingrid M. Padilla Espinosa verfasserin aut Hydrostatic compression and pressure phase transition of major Portland cement constituents – Insights via molecular dynamics modeling 2022 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The complex composite material cement paste (CP) is under high pressures in underwater applications and when impact loading occurs. The mechanical behavior of cement paste to hydrostatic compression results from mechanical deformations of each phase, including unhydrated and hydrated minerals. Molecular Dynamics was used to study the atomistic deformation of individual unhydrated cement phases with increasing hydrostatic pressures. The pressure-specific volume Birch-Murnaghan equation of state (EoS) and the bulk modulus at zero pressure were determined for each phase. Results show that the bulk modulus and compressibility are pressure dependent. For tricalcium silicate (C3S), dicalcium silicate (C2S), and tricalcium aluminate (C3A), the bulk modulus increases, while the volume compression decreases with increasing pressure. The C3S and C3A phases are stable during hydrostatic compression and exhibit isotropic behavior. The C2S phase is not stable and shows anisotropic behavior. These results explain the effect of unreacted cement clinkers on cement paste mechanical behavior under high pressure based on the response of individual phases. ReaxFF Cement paste Molecular dynamics Hydrostatic compression Unhydrated cement paste phases Cement industries Nirmalay Barua verfasserin aut Ram V. Mohan verfasserin aut In Cement Elsevier, 2022 7(2022), Seite 100017- (DE-627)175294979X 26665492 nnns volume:7 year:2022 pages:100017- https://doi.org/10.1016/j.cement.2021.100017 kostenfrei https://doaj.org/article/12cb50f612b14ed1bce4b4765b2f0b8b kostenfrei http://www.sciencedirect.com/science/article/pii/S2666549221000141 kostenfrei https://doaj.org/toc/2666-5492 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_39 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_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 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_4367 GBV_ILN_4392 GBV_ILN_4393 GBV_ILN_4700 AR 7 2022 100017-
language	English
source	In Cement 7(2022), Seite 100017- volume:7 year:2022 pages:100017-
sourceStr	In Cement 7(2022), Seite 100017- volume:7 year:2022 pages:100017-
format_phy_str_mv	Article
institution	findex.gbv.de
topic_facet	ReaxFF Cement paste Molecular dynamics Hydrostatic compression Unhydrated cement paste phases Cement industries
isfreeaccess_bool	true
container_title	Cement
authorswithroles_txt_mv	Ingrid M. Padilla Espinosa @@aut@@ Nirmalay Barua @@aut@@ Ram V. Mohan @@aut@@
publishDateDaySort_date	2022-01-01T00:00:00Z
hierarchy_top_id	175294979X
id	DOAJ064286452
language_de	englisch
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callnumber-first	T - Technology
author	Ingrid M. Padilla Espinosa
spellingShingle	Ingrid M. Padilla Espinosa misc TP875-888 misc ReaxFF misc Cement paste misc Molecular dynamics misc Hydrostatic compression misc Unhydrated cement paste phases misc Cement industries Hydrostatic compression and pressure phase transition of major Portland cement constituents – Insights via molecular dynamics modeling
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topic_title	TP875-888 Hydrostatic compression and pressure phase transition of major Portland cement constituents – Insights via molecular dynamics modeling ReaxFF Cement paste Molecular dynamics Hydrostatic compression Unhydrated cement paste phases
topic	misc TP875-888 misc ReaxFF misc Cement paste misc Molecular dynamics misc Hydrostatic compression misc Unhydrated cement paste phases misc Cement industries
topic_unstemmed	misc TP875-888 misc ReaxFF misc Cement paste misc Molecular dynamics misc Hydrostatic compression misc Unhydrated cement paste phases misc Cement industries
topic_browse	misc TP875-888 misc ReaxFF misc Cement paste misc Molecular dynamics misc Hydrostatic compression misc Unhydrated cement paste phases misc Cement industries
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title	Hydrostatic compression and pressure phase transition of major Portland cement constituents – Insights via molecular dynamics modeling
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title_full	Hydrostatic compression and pressure phase transition of major Portland cement constituents – Insights via molecular dynamics modeling
author_sort	Ingrid M. Padilla Espinosa
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author_browse	Ingrid M. Padilla Espinosa Nirmalay Barua Ram V. Mohan
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doi_str_mv	10.1016/j.cement.2021.100017
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title_sort	hydrostatic compression and pressure phase transition of major portland cement constituents – insights via molecular dynamics modeling
callnumber	TP875-888
title_auth	Hydrostatic compression and pressure phase transition of major Portland cement constituents – Insights via molecular dynamics modeling
abstract	The complex composite material cement paste (CP) is under high pressures in underwater applications and when impact loading occurs. The mechanical behavior of cement paste to hydrostatic compression results from mechanical deformations of each phase, including unhydrated and hydrated minerals. Molecular Dynamics was used to study the atomistic deformation of individual unhydrated cement phases with increasing hydrostatic pressures. The pressure-specific volume Birch-Murnaghan equation of state (EoS) and the bulk modulus at zero pressure were determined for each phase. Results show that the bulk modulus and compressibility are pressure dependent. For tricalcium silicate (C3S), dicalcium silicate (C2S), and tricalcium aluminate (C3A), the bulk modulus increases, while the volume compression decreases with increasing pressure. The C3S and C3A phases are stable during hydrostatic compression and exhibit isotropic behavior. The C2S phase is not stable and shows anisotropic behavior. These results explain the effect of unreacted cement clinkers on cement paste mechanical behavior under high pressure based on the response of individual phases.
abstractGer	The complex composite material cement paste (CP) is under high pressures in underwater applications and when impact loading occurs. The mechanical behavior of cement paste to hydrostatic compression results from mechanical deformations of each phase, including unhydrated and hydrated minerals. Molecular Dynamics was used to study the atomistic deformation of individual unhydrated cement phases with increasing hydrostatic pressures. The pressure-specific volume Birch-Murnaghan equation of state (EoS) and the bulk modulus at zero pressure were determined for each phase. Results show that the bulk modulus and compressibility are pressure dependent. For tricalcium silicate (C3S), dicalcium silicate (C2S), and tricalcium aluminate (C3A), the bulk modulus increases, while the volume compression decreases with increasing pressure. The C3S and C3A phases are stable during hydrostatic compression and exhibit isotropic behavior. The C2S phase is not stable and shows anisotropic behavior. These results explain the effect of unreacted cement clinkers on cement paste mechanical behavior under high pressure based on the response of individual phases.
abstract_unstemmed	The complex composite material cement paste (CP) is under high pressures in underwater applications and when impact loading occurs. The mechanical behavior of cement paste to hydrostatic compression results from mechanical deformations of each phase, including unhydrated and hydrated minerals. Molecular Dynamics was used to study the atomistic deformation of individual unhydrated cement phases with increasing hydrostatic pressures. The pressure-specific volume Birch-Murnaghan equation of state (EoS) and the bulk modulus at zero pressure were determined for each phase. Results show that the bulk modulus and compressibility are pressure dependent. For tricalcium silicate (C3S), dicalcium silicate (C2S), and tricalcium aluminate (C3A), the bulk modulus increases, while the volume compression decreases with increasing pressure. The C3S and C3A phases are stable during hydrostatic compression and exhibit isotropic behavior. The C2S phase is not stable and shows anisotropic behavior. These results explain the effect of unreacted cement clinkers on cement paste mechanical behavior under high pressure based on the response of individual phases.
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title_short	Hydrostatic compression and pressure phase transition of major Portland cement constituents – Insights via molecular dynamics modeling
url	https://doi.org/10.1016/j.cement.2021.100017 https://doaj.org/article/12cb50f612b14ed1bce4b4765b2f0b8b http://www.sciencedirect.com/science/article/pii/S2666549221000141 https://doaj.org/toc/2666-5492
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up_date	2024-07-03T22:08:06.691Z
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Hydrostatic compression and pressure phase transition of major Portland cement constituents – Insights via molecular dynamics modeling

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