Molecular dynamics simulation for the quantitative prediction of experimental tensile strength of a polymer material

This paper presents a quantitative method for predicting the experimental value of the tensile strength of a polymer material by using molecular dynamics (MD) simulation. Because the tensile strength obtained by MD simulation is almost always higher than the experimental value, a solution is suggest...
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Autor*in:	Jun Koyanagi [verfasserIn] Naohiro Takase [verfasserIn] Kazuki Mori [verfasserIn] Takenobu Sakai [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2020

Schlagwörter:	Molecular dynamics Tensile strength Experimental value Volume dependence

Übergeordnetes Werk:	In: Composites Part C: Open Access - Elsevier, 2021, 2(2020), Seite 100041-
Übergeordnetes Werk:	volume:2 ; year:2020 ; pages:100041-

Links:	Link aufrufen Link aufrufen Link aufrufen Journal toc

DOI / URN:	10.1016/j.jcomc.2020.100041

Katalog-ID:	DOAJ067169171

Internformat


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245	1	0	\|a Molecular dynamics simulation for the quantitative prediction of experimental tensile strength of a polymer material
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520			\|a This paper presents a quantitative method for predicting the experimental value of the tensile strength of a polymer material by using molecular dynamics (MD) simulation. Because the tensile strength obtained by MD simulation is almost always higher than the experimental value, a solution is suggested in the present study. Several simulations varying simulation volumes (i.e., number of molecules) and tensile loading speeds (i.e., strain rate) were implemented; the results confirmed that the tensile strength decreases with increasing simulation volume and decreasing strain rate. Firstly, strength as a function of the simulation volume was determined based on Weibull statistics and then the relationship was extrapolated to a much higher number of molecules, which was equivalent to a real specimen. Secondly, the relationship between the tensile strength and strain rate was determined and it was extrapolated to match the strain rate in actual experiments. Consequently, a predicted strength was close to the experimental result.
650		4	\|a Molecular dynamics
650		4	\|a Tensile strength
650		4	\|a Experimental value
650		4	\|a Volume dependence
653		0	\|a Materials of engineering and construction. Mechanics of materials
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700	0		\|a Takenobu Sakai \|e verfasserin \|4 aut
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allfields	10.1016/j.jcomc.2020.100041 doi (DE-627)DOAJ067169171 (DE-599)DOAJ9191ff4e29ba4b279b429a1efc46ddd4 DE-627 ger DE-627 rakwb eng TA401-492 Jun Koyanagi verfasserin aut Molecular dynamics simulation for the quantitative prediction of experimental tensile strength of a polymer material 2020 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier This paper presents a quantitative method for predicting the experimental value of the tensile strength of a polymer material by using molecular dynamics (MD) simulation. Because the tensile strength obtained by MD simulation is almost always higher than the experimental value, a solution is suggested in the present study. Several simulations varying simulation volumes (i.e., number of molecules) and tensile loading speeds (i.e., strain rate) were implemented; the results confirmed that the tensile strength decreases with increasing simulation volume and decreasing strain rate. Firstly, strength as a function of the simulation volume was determined based on Weibull statistics and then the relationship was extrapolated to a much higher number of molecules, which was equivalent to a real specimen. Secondly, the relationship between the tensile strength and strain rate was determined and it was extrapolated to match the strain rate in actual experiments. Consequently, a predicted strength was close to the experimental result. Molecular dynamics Tensile strength Experimental value Volume dependence Materials of engineering and construction. Mechanics of materials Naohiro Takase verfasserin aut Kazuki Mori verfasserin aut Takenobu Sakai verfasserin aut In Composites Part C: Open Access Elsevier, 2021 2(2020), Seite 100041- (DE-627)1751706850 26666820 nnns volume:2 year:2020 pages:100041- https://doi.org/10.1016/j.jcomc.2020.100041 kostenfrei https://doaj.org/article/9191ff4e29ba4b279b429a1efc46ddd4 kostenfrei http://www.sciencedirect.com/science/article/pii/S2666682020300414 kostenfrei https://doaj.org/toc/2666-6820 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_370 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_4393 GBV_ILN_4700 AR 2 2020 100041-
spelling	10.1016/j.jcomc.2020.100041 doi (DE-627)DOAJ067169171 (DE-599)DOAJ9191ff4e29ba4b279b429a1efc46ddd4 DE-627 ger DE-627 rakwb eng TA401-492 Jun Koyanagi verfasserin aut Molecular dynamics simulation for the quantitative prediction of experimental tensile strength of a polymer material 2020 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier This paper presents a quantitative method for predicting the experimental value of the tensile strength of a polymer material by using molecular dynamics (MD) simulation. Because the tensile strength obtained by MD simulation is almost always higher than the experimental value, a solution is suggested in the present study. Several simulations varying simulation volumes (i.e., number of molecules) and tensile loading speeds (i.e., strain rate) were implemented; the results confirmed that the tensile strength decreases with increasing simulation volume and decreasing strain rate. Firstly, strength as a function of the simulation volume was determined based on Weibull statistics and then the relationship was extrapolated to a much higher number of molecules, which was equivalent to a real specimen. Secondly, the relationship between the tensile strength and strain rate was determined and it was extrapolated to match the strain rate in actual experiments. Consequently, a predicted strength was close to the experimental result. Molecular dynamics Tensile strength Experimental value Volume dependence Materials of engineering and construction. Mechanics of materials Naohiro Takase verfasserin aut Kazuki Mori verfasserin aut Takenobu Sakai verfasserin aut In Composites Part C: Open Access Elsevier, 2021 2(2020), Seite 100041- (DE-627)1751706850 26666820 nnns volume:2 year:2020 pages:100041- https://doi.org/10.1016/j.jcomc.2020.100041 kostenfrei https://doaj.org/article/9191ff4e29ba4b279b429a1efc46ddd4 kostenfrei http://www.sciencedirect.com/science/article/pii/S2666682020300414 kostenfrei https://doaj.org/toc/2666-6820 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_370 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_4393 GBV_ILN_4700 AR 2 2020 100041-
allfields_unstemmed	10.1016/j.jcomc.2020.100041 doi (DE-627)DOAJ067169171 (DE-599)DOAJ9191ff4e29ba4b279b429a1efc46ddd4 DE-627 ger DE-627 rakwb eng TA401-492 Jun Koyanagi verfasserin aut Molecular dynamics simulation for the quantitative prediction of experimental tensile strength of a polymer material 2020 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier This paper presents a quantitative method for predicting the experimental value of the tensile strength of a polymer material by using molecular dynamics (MD) simulation. Because the tensile strength obtained by MD simulation is almost always higher than the experimental value, a solution is suggested in the present study. Several simulations varying simulation volumes (i.e., number of molecules) and tensile loading speeds (i.e., strain rate) were implemented; the results confirmed that the tensile strength decreases with increasing simulation volume and decreasing strain rate. Firstly, strength as a function of the simulation volume was determined based on Weibull statistics and then the relationship was extrapolated to a much higher number of molecules, which was equivalent to a real specimen. Secondly, the relationship between the tensile strength and strain rate was determined and it was extrapolated to match the strain rate in actual experiments. Consequently, a predicted strength was close to the experimental result. Molecular dynamics Tensile strength Experimental value Volume dependence Materials of engineering and construction. Mechanics of materials Naohiro Takase verfasserin aut Kazuki Mori verfasserin aut Takenobu Sakai verfasserin aut In Composites Part C: Open Access Elsevier, 2021 2(2020), Seite 100041- (DE-627)1751706850 26666820 nnns volume:2 year:2020 pages:100041- https://doi.org/10.1016/j.jcomc.2020.100041 kostenfrei https://doaj.org/article/9191ff4e29ba4b279b429a1efc46ddd4 kostenfrei http://www.sciencedirect.com/science/article/pii/S2666682020300414 kostenfrei https://doaj.org/toc/2666-6820 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_370 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_4393 GBV_ILN_4700 AR 2 2020 100041-
allfieldsGer	10.1016/j.jcomc.2020.100041 doi (DE-627)DOAJ067169171 (DE-599)DOAJ9191ff4e29ba4b279b429a1efc46ddd4 DE-627 ger DE-627 rakwb eng TA401-492 Jun Koyanagi verfasserin aut Molecular dynamics simulation for the quantitative prediction of experimental tensile strength of a polymer material 2020 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier This paper presents a quantitative method for predicting the experimental value of the tensile strength of a polymer material by using molecular dynamics (MD) simulation. Because the tensile strength obtained by MD simulation is almost always higher than the experimental value, a solution is suggested in the present study. Several simulations varying simulation volumes (i.e., number of molecules) and tensile loading speeds (i.e., strain rate) were implemented; the results confirmed that the tensile strength decreases with increasing simulation volume and decreasing strain rate. Firstly, strength as a function of the simulation volume was determined based on Weibull statistics and then the relationship was extrapolated to a much higher number of molecules, which was equivalent to a real specimen. Secondly, the relationship between the tensile strength and strain rate was determined and it was extrapolated to match the strain rate in actual experiments. Consequently, a predicted strength was close to the experimental result. Molecular dynamics Tensile strength Experimental value Volume dependence Materials of engineering and construction. Mechanics of materials Naohiro Takase verfasserin aut Kazuki Mori verfasserin aut Takenobu Sakai verfasserin aut In Composites Part C: Open Access Elsevier, 2021 2(2020), Seite 100041- (DE-627)1751706850 26666820 nnns volume:2 year:2020 pages:100041- https://doi.org/10.1016/j.jcomc.2020.100041 kostenfrei https://doaj.org/article/9191ff4e29ba4b279b429a1efc46ddd4 kostenfrei http://www.sciencedirect.com/science/article/pii/S2666682020300414 kostenfrei https://doaj.org/toc/2666-6820 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_370 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_4393 GBV_ILN_4700 AR 2 2020 100041-
allfieldsSound	10.1016/j.jcomc.2020.100041 doi (DE-627)DOAJ067169171 (DE-599)DOAJ9191ff4e29ba4b279b429a1efc46ddd4 DE-627 ger DE-627 rakwb eng TA401-492 Jun Koyanagi verfasserin aut Molecular dynamics simulation for the quantitative prediction of experimental tensile strength of a polymer material 2020 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier This paper presents a quantitative method for predicting the experimental value of the tensile strength of a polymer material by using molecular dynamics (MD) simulation. Because the tensile strength obtained by MD simulation is almost always higher than the experimental value, a solution is suggested in the present study. Several simulations varying simulation volumes (i.e., number of molecules) and tensile loading speeds (i.e., strain rate) were implemented; the results confirmed that the tensile strength decreases with increasing simulation volume and decreasing strain rate. Firstly, strength as a function of the simulation volume was determined based on Weibull statistics and then the relationship was extrapolated to a much higher number of molecules, which was equivalent to a real specimen. Secondly, the relationship between the tensile strength and strain rate was determined and it was extrapolated to match the strain rate in actual experiments. Consequently, a predicted strength was close to the experimental result. Molecular dynamics Tensile strength Experimental value Volume dependence Materials of engineering and construction. Mechanics of materials Naohiro Takase verfasserin aut Kazuki Mori verfasserin aut Takenobu Sakai verfasserin aut In Composites Part C: Open Access Elsevier, 2021 2(2020), Seite 100041- (DE-627)1751706850 26666820 nnns volume:2 year:2020 pages:100041- https://doi.org/10.1016/j.jcomc.2020.100041 kostenfrei https://doaj.org/article/9191ff4e29ba4b279b429a1efc46ddd4 kostenfrei http://www.sciencedirect.com/science/article/pii/S2666682020300414 kostenfrei https://doaj.org/toc/2666-6820 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_370 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_4393 GBV_ILN_4700 AR 2 2020 100041-
language	English
source	In Composites Part C: Open Access 2(2020), Seite 100041- volume:2 year:2020 pages:100041-
sourceStr	In Composites Part C: Open Access 2(2020), Seite 100041- volume:2 year:2020 pages:100041-
format_phy_str_mv	Article
institution	findex.gbv.de
topic_facet	Molecular dynamics Tensile strength Experimental value Volume dependence Materials of engineering and construction. Mechanics of materials
isfreeaccess_bool	true
container_title	Composites Part C: Open Access
authorswithroles_txt_mv	Jun Koyanagi @@aut@@ Naohiro Takase @@aut@@ Kazuki Mori @@aut@@ Takenobu Sakai @@aut@@
publishDateDaySort_date	2020-01-01T00:00:00Z
hierarchy_top_id	1751706850
id	DOAJ067169171
language_de	englisch
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callnumber-first	T - Technology
author	Jun Koyanagi
spellingShingle	Jun Koyanagi misc TA401-492 misc Molecular dynamics misc Tensile strength misc Experimental value misc Volume dependence misc Materials of engineering and construction. Mechanics of materials Molecular dynamics simulation for the quantitative prediction of experimental tensile strength of a polymer material
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topic_title	TA401-492 Molecular dynamics simulation for the quantitative prediction of experimental tensile strength of a polymer material Molecular dynamics Tensile strength Experimental value Volume dependence
topic	misc TA401-492 misc Molecular dynamics misc Tensile strength misc Experimental value misc Volume dependence misc Materials of engineering and construction. Mechanics of materials
topic_unstemmed	misc TA401-492 misc Molecular dynamics misc Tensile strength misc Experimental value misc Volume dependence misc Materials of engineering and construction. Mechanics of materials
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title	Molecular dynamics simulation for the quantitative prediction of experimental tensile strength of a polymer material
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title_full	Molecular dynamics simulation for the quantitative prediction of experimental tensile strength of a polymer material
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author_browse	Jun Koyanagi Naohiro Takase Kazuki Mori Takenobu Sakai
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title_sort	molecular dynamics simulation for the quantitative prediction of experimental tensile strength of a polymer material
callnumber	TA401-492
title_auth	Molecular dynamics simulation for the quantitative prediction of experimental tensile strength of a polymer material
abstract	This paper presents a quantitative method for predicting the experimental value of the tensile strength of a polymer material by using molecular dynamics (MD) simulation. Because the tensile strength obtained by MD simulation is almost always higher than the experimental value, a solution is suggested in the present study. Several simulations varying simulation volumes (i.e., number of molecules) and tensile loading speeds (i.e., strain rate) were implemented; the results confirmed that the tensile strength decreases with increasing simulation volume and decreasing strain rate. Firstly, strength as a function of the simulation volume was determined based on Weibull statistics and then the relationship was extrapolated to a much higher number of molecules, which was equivalent to a real specimen. Secondly, the relationship between the tensile strength and strain rate was determined and it was extrapolated to match the strain rate in actual experiments. Consequently, a predicted strength was close to the experimental result.
abstractGer	This paper presents a quantitative method for predicting the experimental value of the tensile strength of a polymer material by using molecular dynamics (MD) simulation. Because the tensile strength obtained by MD simulation is almost always higher than the experimental value, a solution is suggested in the present study. Several simulations varying simulation volumes (i.e., number of molecules) and tensile loading speeds (i.e., strain rate) were implemented; the results confirmed that the tensile strength decreases with increasing simulation volume and decreasing strain rate. Firstly, strength as a function of the simulation volume was determined based on Weibull statistics and then the relationship was extrapolated to a much higher number of molecules, which was equivalent to a real specimen. Secondly, the relationship between the tensile strength and strain rate was determined and it was extrapolated to match the strain rate in actual experiments. Consequently, a predicted strength was close to the experimental result.
abstract_unstemmed	This paper presents a quantitative method for predicting the experimental value of the tensile strength of a polymer material by using molecular dynamics (MD) simulation. Because the tensile strength obtained by MD simulation is almost always higher than the experimental value, a solution is suggested in the present study. Several simulations varying simulation volumes (i.e., number of molecules) and tensile loading speeds (i.e., strain rate) were implemented; the results confirmed that the tensile strength decreases with increasing simulation volume and decreasing strain rate. Firstly, strength as a function of the simulation volume was determined based on Weibull statistics and then the relationship was extrapolated to a much higher number of molecules, which was equivalent to a real specimen. Secondly, the relationship between the tensile strength and strain rate was determined and it was extrapolated to match the strain rate in actual experiments. Consequently, a predicted strength was close to the experimental result.
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title_short	Molecular dynamics simulation for the quantitative prediction of experimental tensile strength of a polymer material
url	https://doi.org/10.1016/j.jcomc.2020.100041 https://doaj.org/article/9191ff4e29ba4b279b429a1efc46ddd4 http://www.sciencedirect.com/science/article/pii/S2666682020300414 https://doaj.org/toc/2666-6820
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up_date	2024-07-03T23:50:32.903Z
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Molecular dynamics simulation for the quantitative prediction of experimental tensile strength of a polymer material

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