A microscopic computational model based on particle dynamics and evolutionary algorithm for the prediction of gas solubility in polymers

Solubility is one of the key physicochemical properties of foaming materials and plastic membrane materials, which are commonly used in the processing, preparation, and modification of various new materials. It is challenging to develop a good dissolution behavior calculation model. A novel particle...
Ausführliche Beschreibung

Gespeichert in:

Autor*in:	Li, Mengshan [verfasserIn] Zeng, Ming [verfasserIn] Chen, Bingsheng [verfasserIn] Guan, Lixin [verfasserIn] Wu, Yan [verfasserIn] Wang, Nan [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2022

Schlagwörter:	Dissolution behavior Evolutionary computation Particle dynamics Computational model

Übergeordnetes Werk:	Enthalten in: Journal of molecular liquids - New York, NY [u.a.] : Elsevier, 1983, 365
Übergeordnetes Werk:	volume:365

DOI / URN:	10.1016/j.molliq.2022.120169

Katalog-ID:	ELV008443068

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100	1		\|a Li, Mengshan \|e verfasserin \|0 (orcid)0000-0001-7832-4185 \|4 aut
245	1	0	\|a A microscopic computational model based on particle dynamics and evolutionary algorithm for the prediction of gas solubility in polymers
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520			\|a Solubility is one of the key physicochemical properties of foaming materials and plastic membrane materials, which are commonly used in the processing, preparation, and modification of various new materials. It is challenging to develop a good dissolution behavior calculation model. A novel particle dynamics evolutionary algorithm (DP-PD-EA) is developed to simulate the movement of molecules in the process of dissolution at the microscopic scale. DP-PD-EA deeply combines particle dynamics with evolutionary algorithm so that particles evolve iteratively under the action of the potential energy field. The prediction experiments of the solubility of supercritical carbon dioxide (SCCO2) in three polymers confirmed that DP-PD-EA had the better prediction performances than other models. The proposed model can be used in the solubility calculation of foaming materials and has theoretical and practical values in many fields, such as the prediction of physical/chemical properties and the calculation of multi-scale theory.
650		4	\|a Dissolution behavior
650		4	\|a Evolutionary computation
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700	1		\|a Wang, Nan \|e verfasserin \|4 aut
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matchkey_str	article:18733166:2022----::mcocpcopttoamdlaeoprildnmcadvltoayloihfrhpe
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publishDate	2022
allfields	10.1016/j.molliq.2022.120169 doi (DE-627)ELV008443068 (ELSEVIER)S0167-7322(22)01708-1 DE-627 ger DE-627 rda eng 540 DE-600 35.21 bkl Li, Mengshan verfasserin (orcid)0000-0001-7832-4185 aut A microscopic computational model based on particle dynamics and evolutionary algorithm for the prediction of gas solubility in polymers 2022 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Solubility is one of the key physicochemical properties of foaming materials and plastic membrane materials, which are commonly used in the processing, preparation, and modification of various new materials. It is challenging to develop a good dissolution behavior calculation model. A novel particle dynamics evolutionary algorithm (DP-PD-EA) is developed to simulate the movement of molecules in the process of dissolution at the microscopic scale. DP-PD-EA deeply combines particle dynamics with evolutionary algorithm so that particles evolve iteratively under the action of the potential energy field. The prediction experiments of the solubility of supercritical carbon dioxide (SCCO2) in three polymers confirmed that DP-PD-EA had the better prediction performances than other models. The proposed model can be used in the solubility calculation of foaming materials and has theoretical and practical values in many fields, such as the prediction of physical/chemical properties and the calculation of multi-scale theory. Dissolution behavior Evolutionary computation Particle dynamics Computational model Zeng, Ming verfasserin aut Chen, Bingsheng verfasserin aut Guan, Lixin verfasserin aut Wu, Yan verfasserin aut Wang, Nan verfasserin aut Enthalten in Journal of molecular liquids New York, NY [u.a.] : Elsevier, 1983 365 Online-Ressource (DE-627)302469664 (DE-600)1491496-7 (DE-576)259483915 1873-3166 nnns volume:365 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_374 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2807 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 35.21 Lösungen Flüssigkeiten Physikalische Chemie AR 365
spelling	10.1016/j.molliq.2022.120169 doi (DE-627)ELV008443068 (ELSEVIER)S0167-7322(22)01708-1 DE-627 ger DE-627 rda eng 540 DE-600 35.21 bkl Li, Mengshan verfasserin (orcid)0000-0001-7832-4185 aut A microscopic computational model based on particle dynamics and evolutionary algorithm for the prediction of gas solubility in polymers 2022 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Solubility is one of the key physicochemical properties of foaming materials and plastic membrane materials, which are commonly used in the processing, preparation, and modification of various new materials. It is challenging to develop a good dissolution behavior calculation model. A novel particle dynamics evolutionary algorithm (DP-PD-EA) is developed to simulate the movement of molecules in the process of dissolution at the microscopic scale. DP-PD-EA deeply combines particle dynamics with evolutionary algorithm so that particles evolve iteratively under the action of the potential energy field. The prediction experiments of the solubility of supercritical carbon dioxide (SCCO2) in three polymers confirmed that DP-PD-EA had the better prediction performances than other models. The proposed model can be used in the solubility calculation of foaming materials and has theoretical and practical values in many fields, such as the prediction of physical/chemical properties and the calculation of multi-scale theory. Dissolution behavior Evolutionary computation Particle dynamics Computational model Zeng, Ming verfasserin aut Chen, Bingsheng verfasserin aut Guan, Lixin verfasserin aut Wu, Yan verfasserin aut Wang, Nan verfasserin aut Enthalten in Journal of molecular liquids New York, NY [u.a.] : Elsevier, 1983 365 Online-Ressource (DE-627)302469664 (DE-600)1491496-7 (DE-576)259483915 1873-3166 nnns volume:365 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_374 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2807 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 35.21 Lösungen Flüssigkeiten Physikalische Chemie AR 365
allfields_unstemmed	10.1016/j.molliq.2022.120169 doi (DE-627)ELV008443068 (ELSEVIER)S0167-7322(22)01708-1 DE-627 ger DE-627 rda eng 540 DE-600 35.21 bkl Li, Mengshan verfasserin (orcid)0000-0001-7832-4185 aut A microscopic computational model based on particle dynamics and evolutionary algorithm for the prediction of gas solubility in polymers 2022 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Solubility is one of the key physicochemical properties of foaming materials and plastic membrane materials, which are commonly used in the processing, preparation, and modification of various new materials. It is challenging to develop a good dissolution behavior calculation model. A novel particle dynamics evolutionary algorithm (DP-PD-EA) is developed to simulate the movement of molecules in the process of dissolution at the microscopic scale. DP-PD-EA deeply combines particle dynamics with evolutionary algorithm so that particles evolve iteratively under the action of the potential energy field. The prediction experiments of the solubility of supercritical carbon dioxide (SCCO2) in three polymers confirmed that DP-PD-EA had the better prediction performances than other models. The proposed model can be used in the solubility calculation of foaming materials and has theoretical and practical values in many fields, such as the prediction of physical/chemical properties and the calculation of multi-scale theory. Dissolution behavior Evolutionary computation Particle dynamics Computational model Zeng, Ming verfasserin aut Chen, Bingsheng verfasserin aut Guan, Lixin verfasserin aut Wu, Yan verfasserin aut Wang, Nan verfasserin aut Enthalten in Journal of molecular liquids New York, NY [u.a.] : Elsevier, 1983 365 Online-Ressource (DE-627)302469664 (DE-600)1491496-7 (DE-576)259483915 1873-3166 nnns volume:365 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_374 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2807 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 35.21 Lösungen Flüssigkeiten Physikalische Chemie AR 365
allfieldsGer	10.1016/j.molliq.2022.120169 doi (DE-627)ELV008443068 (ELSEVIER)S0167-7322(22)01708-1 DE-627 ger DE-627 rda eng 540 DE-600 35.21 bkl Li, Mengshan verfasserin (orcid)0000-0001-7832-4185 aut A microscopic computational model based on particle dynamics and evolutionary algorithm for the prediction of gas solubility in polymers 2022 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Solubility is one of the key physicochemical properties of foaming materials and plastic membrane materials, which are commonly used in the processing, preparation, and modification of various new materials. It is challenging to develop a good dissolution behavior calculation model. A novel particle dynamics evolutionary algorithm (DP-PD-EA) is developed to simulate the movement of molecules in the process of dissolution at the microscopic scale. DP-PD-EA deeply combines particle dynamics with evolutionary algorithm so that particles evolve iteratively under the action of the potential energy field. The prediction experiments of the solubility of supercritical carbon dioxide (SCCO2) in three polymers confirmed that DP-PD-EA had the better prediction performances than other models. The proposed model can be used in the solubility calculation of foaming materials and has theoretical and practical values in many fields, such as the prediction of physical/chemical properties and the calculation of multi-scale theory. Dissolution behavior Evolutionary computation Particle dynamics Computational model Zeng, Ming verfasserin aut Chen, Bingsheng verfasserin aut Guan, Lixin verfasserin aut Wu, Yan verfasserin aut Wang, Nan verfasserin aut Enthalten in Journal of molecular liquids New York, NY [u.a.] : Elsevier, 1983 365 Online-Ressource (DE-627)302469664 (DE-600)1491496-7 (DE-576)259483915 1873-3166 nnns volume:365 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_374 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2807 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 35.21 Lösungen Flüssigkeiten Physikalische Chemie AR 365
allfieldsSound	10.1016/j.molliq.2022.120169 doi (DE-627)ELV008443068 (ELSEVIER)S0167-7322(22)01708-1 DE-627 ger DE-627 rda eng 540 DE-600 35.21 bkl Li, Mengshan verfasserin (orcid)0000-0001-7832-4185 aut A microscopic computational model based on particle dynamics and evolutionary algorithm for the prediction of gas solubility in polymers 2022 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Solubility is one of the key physicochemical properties of foaming materials and plastic membrane materials, which are commonly used in the processing, preparation, and modification of various new materials. It is challenging to develop a good dissolution behavior calculation model. A novel particle dynamics evolutionary algorithm (DP-PD-EA) is developed to simulate the movement of molecules in the process of dissolution at the microscopic scale. DP-PD-EA deeply combines particle dynamics with evolutionary algorithm so that particles evolve iteratively under the action of the potential energy field. The prediction experiments of the solubility of supercritical carbon dioxide (SCCO2) in three polymers confirmed that DP-PD-EA had the better prediction performances than other models. The proposed model can be used in the solubility calculation of foaming materials and has theoretical and practical values in many fields, such as the prediction of physical/chemical properties and the calculation of multi-scale theory. Dissolution behavior Evolutionary computation Particle dynamics Computational model Zeng, Ming verfasserin aut Chen, Bingsheng verfasserin aut Guan, Lixin verfasserin aut Wu, Yan verfasserin aut Wang, Nan verfasserin aut Enthalten in Journal of molecular liquids New York, NY [u.a.] : Elsevier, 1983 365 Online-Ressource (DE-627)302469664 (DE-600)1491496-7 (DE-576)259483915 1873-3166 nnns volume:365 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_374 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2807 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 35.21 Lösungen Flüssigkeiten Physikalische Chemie AR 365
language	English
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authorswithroles_txt_mv	Li, Mengshan @@aut@@ Zeng, Ming @@aut@@ Chen, Bingsheng @@aut@@ Guan, Lixin @@aut@@ Wu, Yan @@aut@@ Wang, Nan @@aut@@
publishDateDaySort_date	2022-01-01T00:00:00Z
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author	Li, Mengshan
spellingShingle	Li, Mengshan ddc 540 bkl 35.21 misc Dissolution behavior misc Evolutionary computation misc Particle dynamics misc Computational model A microscopic computational model based on particle dynamics and evolutionary algorithm for the prediction of gas solubility in polymers
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title	A microscopic computational model based on particle dynamics and evolutionary algorithm for the prediction of gas solubility in polymers
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title_sort	a microscopic computational model based on particle dynamics and evolutionary algorithm for the prediction of gas solubility in polymers
title_auth	A microscopic computational model based on particle dynamics and evolutionary algorithm for the prediction of gas solubility in polymers
abstract	Solubility is one of the key physicochemical properties of foaming materials and plastic membrane materials, which are commonly used in the processing, preparation, and modification of various new materials. It is challenging to develop a good dissolution behavior calculation model. A novel particle dynamics evolutionary algorithm (DP-PD-EA) is developed to simulate the movement of molecules in the process of dissolution at the microscopic scale. DP-PD-EA deeply combines particle dynamics with evolutionary algorithm so that particles evolve iteratively under the action of the potential energy field. The prediction experiments of the solubility of supercritical carbon dioxide (SCCO2) in three polymers confirmed that DP-PD-EA had the better prediction performances than other models. The proposed model can be used in the solubility calculation of foaming materials and has theoretical and practical values in many fields, such as the prediction of physical/chemical properties and the calculation of multi-scale theory.
abstractGer	Solubility is one of the key physicochemical properties of foaming materials and plastic membrane materials, which are commonly used in the processing, preparation, and modification of various new materials. It is challenging to develop a good dissolution behavior calculation model. A novel particle dynamics evolutionary algorithm (DP-PD-EA) is developed to simulate the movement of molecules in the process of dissolution at the microscopic scale. DP-PD-EA deeply combines particle dynamics with evolutionary algorithm so that particles evolve iteratively under the action of the potential energy field. The prediction experiments of the solubility of supercritical carbon dioxide (SCCO2) in three polymers confirmed that DP-PD-EA had the better prediction performances than other models. The proposed model can be used in the solubility calculation of foaming materials and has theoretical and practical values in many fields, such as the prediction of physical/chemical properties and the calculation of multi-scale theory.
abstract_unstemmed	Solubility is one of the key physicochemical properties of foaming materials and plastic membrane materials, which are commonly used in the processing, preparation, and modification of various new materials. It is challenging to develop a good dissolution behavior calculation model. A novel particle dynamics evolutionary algorithm (DP-PD-EA) is developed to simulate the movement of molecules in the process of dissolution at the microscopic scale. DP-PD-EA deeply combines particle dynamics with evolutionary algorithm so that particles evolve iteratively under the action of the potential energy field. The prediction experiments of the solubility of supercritical carbon dioxide (SCCO2) in three polymers confirmed that DP-PD-EA had the better prediction performances than other models. The proposed model can be used in the solubility calculation of foaming materials and has theoretical and practical values in many fields, such as the prediction of physical/chemical properties and the calculation of multi-scale theory.
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title_short	A microscopic computational model based on particle dynamics and evolutionary algorithm for the prediction of gas solubility in polymers
remote_bool	true
author2	Zeng, Ming Chen, Bingsheng Guan, Lixin Wu, Yan Wang, Nan
author2Str	Zeng, Ming Chen, Bingsheng Guan, Lixin Wu, Yan Wang, Nan
ppnlink	302469664
mediatype_str_mv	c
isOA_txt	false
hochschulschrift_bool	false
doi_str	10.1016/j.molliq.2022.120169
up_date	2024-07-06T19:43:11.419Z
_version_	1803860040923217920
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A microscopic computational model based on particle dynamics and evolutionary algorithm for the prediction of gas solubility in polymers

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