Revealing the mechanism of polymer inhibition of 2,4-dichlorophenoxyacetic acid Polymorphs phase transition by experimental and molecular dynamics simulation

It is well-established that the occurrence of solution-mediated phase transformation makes the precise preparation of pure metastable forms of drugs by solution crystallization methods extremely challenging. This paper demonstrates that the polyvinylpyrrolidone (PVP) and N-vinyl-2-pyrrolidone and vi...
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Autor*in:	Fang, Lan [verfasserIn] Cen, Zhenkai [verfasserIn] Cao, Yuechao [verfasserIn] Li, Tong [verfasserIn] Li, Zhonghua [verfasserIn] Gong, Junbo [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2023

Schlagwörter:	Polymorph control Polymer additive Nucleation inhibition Growth inhibition Molecular simulation

Übergeordnetes Werk:	Enthalten in: Journal of molecular liquids - New York, NY [u.a.] : Elsevier, 1983, 394
Übergeordnetes Werk:	volume:394

DOI / URN:	10.1016/j.molliq.2023.123691

Katalog-ID:	ELV066499267

Internformat


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245	1	0	\|a Revealing the mechanism of polymer inhibition of 2,4-dichlorophenoxyacetic acid Polymorphs phase transition by experimental and molecular dynamics simulation
264		1	\|c 2023
336			\|a nicht spezifiziert \|b zzz \|2 rdacontent
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520			\|a It is well-established that the occurrence of solution-mediated phase transformation makes the precise preparation of pure metastable forms of drugs by solution crystallization methods extremely challenging. This paper demonstrates that the polyvinylpyrrolidone (PVP) and N-vinyl-2-pyrrolidone and vinylacetate (PVPVA) polymers can effectively prevent crystal form transformation of the 2,4-dichlorophenoxyacetic acid (2,4-D) in the solution. We performed the induction time and crystal growth rate experiments at different supersaturation levels. The results showed that the polymer additives can significantly prolong the induction time and have an inhibition effect on crystal nucleation. The PVP and PVPVA almost completely inhibited the crystal growth in both the length and width directions. Molecular dynamics simulations reveal that the interaction energy between the polymer and crystal face determines the magnitude of the inhibition effect on the crystal growth of stable polymorph Form I. These results suggest that polymorph control during the solution crystallization process can be achieved by adding polymer additives.
650		4	\|a Polymorph control
650		4	\|a Polymer additive
650		4	\|a Nucleation inhibition
650		4	\|a Growth inhibition
650		4	\|a Molecular simulation
700	1		\|a Cen, Zhenkai \|e verfasserin \|4 aut
700	1		\|a Cao, Yuechao \|e verfasserin \|4 aut
700	1		\|a Li, Tong \|e verfasserin \|4 aut
700	1		\|a Li, Zhonghua \|e verfasserin \|4 aut
700	1		\|a Gong, Junbo \|e verfasserin \|4 aut
773	0	8	\|i Enthalten in \|t Journal of molecular liquids \|d New York, NY [u.a.] : Elsevier, 1983 \|g 394 \|h Online-Ressource \|w (DE-627)302469664 \|w (DE-600)1491496-7 \|w (DE-576)259483915 \|x 1873-3166 \|7 nnns
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912			\|a GBV_ILN_2021
912			\|a GBV_ILN_2025
912			\|a GBV_ILN_2026
912			\|a GBV_ILN_2027
912			\|a GBV_ILN_2034
912			\|a GBV_ILN_2044
912			\|a GBV_ILN_2048
912			\|a GBV_ILN_2049
912			\|a GBV_ILN_2050
912			\|a GBV_ILN_2055
912			\|a GBV_ILN_2056
912			\|a GBV_ILN_2059
912			\|a GBV_ILN_2061
912			\|a GBV_ILN_2064
912			\|a GBV_ILN_2106
912			\|a GBV_ILN_2110
912			\|a GBV_ILN_2111
912			\|a GBV_ILN_2112
912			\|a GBV_ILN_2122
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912			\|a GBV_ILN_4251
912			\|a GBV_ILN_4305
912			\|a GBV_ILN_4306
912			\|a GBV_ILN_4307
912			\|a GBV_ILN_4313
912			\|a GBV_ILN_4322
912			\|a GBV_ILN_4323
912			\|a GBV_ILN_4324
912			\|a GBV_ILN_4326
912			\|a GBV_ILN_4333
912			\|a GBV_ILN_4334
912			\|a GBV_ILN_4338
912			\|a GBV_ILN_4393
912			\|a GBV_ILN_4700
936	b	k	\|a 35.21 \|j Lösungen \|j Flüssigkeiten \|x Physikalische Chemie \|q VZ
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Indexfelder

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matchkey_str	article:18733166:2023----::eelnteehnsoplmrniiinf4ihoohnxaeiaiplmrhpaerniinyxei
hierarchy_sort_str	2023
bklnumber	35.21
publishDate	2023
allfields	10.1016/j.molliq.2023.123691 doi (DE-627)ELV066499267 (ELSEVIER)S0167-7322(23)02498-4 DE-627 ger DE-627 rda eng 540 VZ 35.21 bkl Fang, Lan verfasserin aut Revealing the mechanism of polymer inhibition of 2,4-dichlorophenoxyacetic acid Polymorphs phase transition by experimental and molecular dynamics simulation 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier It is well-established that the occurrence of solution-mediated phase transformation makes the precise preparation of pure metastable forms of drugs by solution crystallization methods extremely challenging. This paper demonstrates that the polyvinylpyrrolidone (PVP) and N-vinyl-2-pyrrolidone and vinylacetate (PVPVA) polymers can effectively prevent crystal form transformation of the 2,4-dichlorophenoxyacetic acid (2,4-D) in the solution. We performed the induction time and crystal growth rate experiments at different supersaturation levels. The results showed that the polymer additives can significantly prolong the induction time and have an inhibition effect on crystal nucleation. The PVP and PVPVA almost completely inhibited the crystal growth in both the length and width directions. Molecular dynamics simulations reveal that the interaction energy between the polymer and crystal face determines the magnitude of the inhibition effect on the crystal growth of stable polymorph Form I. These results suggest that polymorph control during the solution crystallization process can be achieved by adding polymer additives. Polymorph control Polymer additive Nucleation inhibition Growth inhibition Molecular simulation Cen, Zhenkai verfasserin aut Cao, Yuechao verfasserin aut Li, Tong verfasserin aut Li, Zhonghua verfasserin aut Gong, Junbo verfasserin aut Enthalten in Journal of molecular liquids New York, NY [u.a.] : Elsevier, 1983 394 Online-Ressource (DE-627)302469664 (DE-600)1491496-7 (DE-576)259483915 1873-3166 nnns volume:394 GBV_USEFLAG_U GBV_ELV SYSFLAG_U 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_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_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_374 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 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_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_2106 GBV_ILN_2110 GBV_ILN_2111 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_2807 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 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_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.21 Lösungen Flüssigkeiten Physikalische Chemie VZ AR 394
spelling	10.1016/j.molliq.2023.123691 doi (DE-627)ELV066499267 (ELSEVIER)S0167-7322(23)02498-4 DE-627 ger DE-627 rda eng 540 VZ 35.21 bkl Fang, Lan verfasserin aut Revealing the mechanism of polymer inhibition of 2,4-dichlorophenoxyacetic acid Polymorphs phase transition by experimental and molecular dynamics simulation 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier It is well-established that the occurrence of solution-mediated phase transformation makes the precise preparation of pure metastable forms of drugs by solution crystallization methods extremely challenging. This paper demonstrates that the polyvinylpyrrolidone (PVP) and N-vinyl-2-pyrrolidone and vinylacetate (PVPVA) polymers can effectively prevent crystal form transformation of the 2,4-dichlorophenoxyacetic acid (2,4-D) in the solution. We performed the induction time and crystal growth rate experiments at different supersaturation levels. The results showed that the polymer additives can significantly prolong the induction time and have an inhibition effect on crystal nucleation. The PVP and PVPVA almost completely inhibited the crystal growth in both the length and width directions. Molecular dynamics simulations reveal that the interaction energy between the polymer and crystal face determines the magnitude of the inhibition effect on the crystal growth of stable polymorph Form I. These results suggest that polymorph control during the solution crystallization process can be achieved by adding polymer additives. Polymorph control Polymer additive Nucleation inhibition Growth inhibition Molecular simulation Cen, Zhenkai verfasserin aut Cao, Yuechao verfasserin aut Li, Tong verfasserin aut Li, Zhonghua verfasserin aut Gong, Junbo verfasserin aut Enthalten in Journal of molecular liquids New York, NY [u.a.] : Elsevier, 1983 394 Online-Ressource (DE-627)302469664 (DE-600)1491496-7 (DE-576)259483915 1873-3166 nnns volume:394 GBV_USEFLAG_U GBV_ELV SYSFLAG_U 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_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_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_374 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 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_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_2106 GBV_ILN_2110 GBV_ILN_2111 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_2807 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 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_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.21 Lösungen Flüssigkeiten Physikalische Chemie VZ AR 394
allfields_unstemmed	10.1016/j.molliq.2023.123691 doi (DE-627)ELV066499267 (ELSEVIER)S0167-7322(23)02498-4 DE-627 ger DE-627 rda eng 540 VZ 35.21 bkl Fang, Lan verfasserin aut Revealing the mechanism of polymer inhibition of 2,4-dichlorophenoxyacetic acid Polymorphs phase transition by experimental and molecular dynamics simulation 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier It is well-established that the occurrence of solution-mediated phase transformation makes the precise preparation of pure metastable forms of drugs by solution crystallization methods extremely challenging. This paper demonstrates that the polyvinylpyrrolidone (PVP) and N-vinyl-2-pyrrolidone and vinylacetate (PVPVA) polymers can effectively prevent crystal form transformation of the 2,4-dichlorophenoxyacetic acid (2,4-D) in the solution. We performed the induction time and crystal growth rate experiments at different supersaturation levels. The results showed that the polymer additives can significantly prolong the induction time and have an inhibition effect on crystal nucleation. The PVP and PVPVA almost completely inhibited the crystal growth in both the length and width directions. Molecular dynamics simulations reveal that the interaction energy between the polymer and crystal face determines the magnitude of the inhibition effect on the crystal growth of stable polymorph Form I. These results suggest that polymorph control during the solution crystallization process can be achieved by adding polymer additives. Polymorph control Polymer additive Nucleation inhibition Growth inhibition Molecular simulation Cen, Zhenkai verfasserin aut Cao, Yuechao verfasserin aut Li, Tong verfasserin aut Li, Zhonghua verfasserin aut Gong, Junbo verfasserin aut Enthalten in Journal of molecular liquids New York, NY [u.a.] : Elsevier, 1983 394 Online-Ressource (DE-627)302469664 (DE-600)1491496-7 (DE-576)259483915 1873-3166 nnns volume:394 GBV_USEFLAG_U GBV_ELV SYSFLAG_U 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_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_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_374 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 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_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_2106 GBV_ILN_2110 GBV_ILN_2111 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_2807 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 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_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.21 Lösungen Flüssigkeiten Physikalische Chemie VZ AR 394
allfieldsGer	10.1016/j.molliq.2023.123691 doi (DE-627)ELV066499267 (ELSEVIER)S0167-7322(23)02498-4 DE-627 ger DE-627 rda eng 540 VZ 35.21 bkl Fang, Lan verfasserin aut Revealing the mechanism of polymer inhibition of 2,4-dichlorophenoxyacetic acid Polymorphs phase transition by experimental and molecular dynamics simulation 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier It is well-established that the occurrence of solution-mediated phase transformation makes the precise preparation of pure metastable forms of drugs by solution crystallization methods extremely challenging. This paper demonstrates that the polyvinylpyrrolidone (PVP) and N-vinyl-2-pyrrolidone and vinylacetate (PVPVA) polymers can effectively prevent crystal form transformation of the 2,4-dichlorophenoxyacetic acid (2,4-D) in the solution. We performed the induction time and crystal growth rate experiments at different supersaturation levels. The results showed that the polymer additives can significantly prolong the induction time and have an inhibition effect on crystal nucleation. The PVP and PVPVA almost completely inhibited the crystal growth in both the length and width directions. Molecular dynamics simulations reveal that the interaction energy between the polymer and crystal face determines the magnitude of the inhibition effect on the crystal growth of stable polymorph Form I. These results suggest that polymorph control during the solution crystallization process can be achieved by adding polymer additives. Polymorph control Polymer additive Nucleation inhibition Growth inhibition Molecular simulation Cen, Zhenkai verfasserin aut Cao, Yuechao verfasserin aut Li, Tong verfasserin aut Li, Zhonghua verfasserin aut Gong, Junbo verfasserin aut Enthalten in Journal of molecular liquids New York, NY [u.a.] : Elsevier, 1983 394 Online-Ressource (DE-627)302469664 (DE-600)1491496-7 (DE-576)259483915 1873-3166 nnns volume:394 GBV_USEFLAG_U GBV_ELV SYSFLAG_U 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_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_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_374 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 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_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_2106 GBV_ILN_2110 GBV_ILN_2111 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_2807 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 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_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.21 Lösungen Flüssigkeiten Physikalische Chemie VZ AR 394
allfieldsSound	10.1016/j.molliq.2023.123691 doi (DE-627)ELV066499267 (ELSEVIER)S0167-7322(23)02498-4 DE-627 ger DE-627 rda eng 540 VZ 35.21 bkl Fang, Lan verfasserin aut Revealing the mechanism of polymer inhibition of 2,4-dichlorophenoxyacetic acid Polymorphs phase transition by experimental and molecular dynamics simulation 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier It is well-established that the occurrence of solution-mediated phase transformation makes the precise preparation of pure metastable forms of drugs by solution crystallization methods extremely challenging. This paper demonstrates that the polyvinylpyrrolidone (PVP) and N-vinyl-2-pyrrolidone and vinylacetate (PVPVA) polymers can effectively prevent crystal form transformation of the 2,4-dichlorophenoxyacetic acid (2,4-D) in the solution. We performed the induction time and crystal growth rate experiments at different supersaturation levels. The results showed that the polymer additives can significantly prolong the induction time and have an inhibition effect on crystal nucleation. The PVP and PVPVA almost completely inhibited the crystal growth in both the length and width directions. Molecular dynamics simulations reveal that the interaction energy between the polymer and crystal face determines the magnitude of the inhibition effect on the crystal growth of stable polymorph Form I. These results suggest that polymorph control during the solution crystallization process can be achieved by adding polymer additives. Polymorph control Polymer additive Nucleation inhibition Growth inhibition Molecular simulation Cen, Zhenkai verfasserin aut Cao, Yuechao verfasserin aut Li, Tong verfasserin aut Li, Zhonghua verfasserin aut Gong, Junbo verfasserin aut Enthalten in Journal of molecular liquids New York, NY [u.a.] : Elsevier, 1983 394 Online-Ressource (DE-627)302469664 (DE-600)1491496-7 (DE-576)259483915 1873-3166 nnns volume:394 GBV_USEFLAG_U GBV_ELV SYSFLAG_U 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_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_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_374 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 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_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_2106 GBV_ILN_2110 GBV_ILN_2111 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_2807 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 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_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.21 Lösungen Flüssigkeiten Physikalische Chemie VZ AR 394
language	English
source	Enthalten in Journal of molecular liquids 394 volume:394
sourceStr	Enthalten in Journal of molecular liquids 394 volume:394
format_phy_str_mv	Article
bklname	Lösungen Flüssigkeiten
institution	findex.gbv.de
topic_facet	Polymorph control Polymer additive Nucleation inhibition Growth inhibition Molecular simulation
dewey-raw	540
isfreeaccess_bool	false
container_title	Journal of molecular liquids
authorswithroles_txt_mv	Fang, Lan @@aut@@ Cen, Zhenkai @@aut@@ Cao, Yuechao @@aut@@ Li, Tong @@aut@@ Li, Zhonghua @@aut@@ Gong, Junbo @@aut@@
publishDateDaySort_date	2023-01-01T00:00:00Z
hierarchy_top_id	302469664
dewey-sort	3540
id	ELV066499267
language_de	englisch
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author	Fang, Lan
spellingShingle	Fang, Lan ddc 540 bkl 35.21 misc Polymorph control misc Polymer additive misc Nucleation inhibition misc Growth inhibition misc Molecular simulation Revealing the mechanism of polymer inhibition of 2,4-dichlorophenoxyacetic acid Polymorphs phase transition by experimental and molecular dynamics simulation
authorStr	Fang, Lan
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topic_title	540 VZ 35.21 bkl Revealing the mechanism of polymer inhibition of 2,4-dichlorophenoxyacetic acid Polymorphs phase transition by experimental and molecular dynamics simulation Polymorph control Polymer additive Nucleation inhibition Growth inhibition Molecular simulation
topic	ddc 540 bkl 35.21 misc Polymorph control misc Polymer additive misc Nucleation inhibition misc Growth inhibition misc Molecular simulation
topic_unstemmed	ddc 540 bkl 35.21 misc Polymorph control misc Polymer additive misc Nucleation inhibition misc Growth inhibition misc Molecular simulation
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title	Revealing the mechanism of polymer inhibition of 2,4-dichlorophenoxyacetic acid Polymorphs phase transition by experimental and molecular dynamics simulation
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title_full	Revealing the mechanism of polymer inhibition of 2,4-dichlorophenoxyacetic acid Polymorphs phase transition by experimental and molecular dynamics simulation
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author_browse	Fang, Lan Cen, Zhenkai Cao, Yuechao Li, Tong Li, Zhonghua Gong, Junbo
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doi_str_mv	10.1016/j.molliq.2023.123691
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title_sort	revealing the mechanism of polymer inhibition of 2,4-dichlorophenoxyacetic acid polymorphs phase transition by experimental and molecular dynamics simulation
title_auth	Revealing the mechanism of polymer inhibition of 2,4-dichlorophenoxyacetic acid Polymorphs phase transition by experimental and molecular dynamics simulation
abstract	It is well-established that the occurrence of solution-mediated phase transformation makes the precise preparation of pure metastable forms of drugs by solution crystallization methods extremely challenging. This paper demonstrates that the polyvinylpyrrolidone (PVP) and N-vinyl-2-pyrrolidone and vinylacetate (PVPVA) polymers can effectively prevent crystal form transformation of the 2,4-dichlorophenoxyacetic acid (2,4-D) in the solution. We performed the induction time and crystal growth rate experiments at different supersaturation levels. The results showed that the polymer additives can significantly prolong the induction time and have an inhibition effect on crystal nucleation. The PVP and PVPVA almost completely inhibited the crystal growth in both the length and width directions. Molecular dynamics simulations reveal that the interaction energy between the polymer and crystal face determines the magnitude of the inhibition effect on the crystal growth of stable polymorph Form I. These results suggest that polymorph control during the solution crystallization process can be achieved by adding polymer additives.
abstractGer	It is well-established that the occurrence of solution-mediated phase transformation makes the precise preparation of pure metastable forms of drugs by solution crystallization methods extremely challenging. This paper demonstrates that the polyvinylpyrrolidone (PVP) and N-vinyl-2-pyrrolidone and vinylacetate (PVPVA) polymers can effectively prevent crystal form transformation of the 2,4-dichlorophenoxyacetic acid (2,4-D) in the solution. We performed the induction time and crystal growth rate experiments at different supersaturation levels. The results showed that the polymer additives can significantly prolong the induction time and have an inhibition effect on crystal nucleation. The PVP and PVPVA almost completely inhibited the crystal growth in both the length and width directions. Molecular dynamics simulations reveal that the interaction energy between the polymer and crystal face determines the magnitude of the inhibition effect on the crystal growth of stable polymorph Form I. These results suggest that polymorph control during the solution crystallization process can be achieved by adding polymer additives.
abstract_unstemmed	It is well-established that the occurrence of solution-mediated phase transformation makes the precise preparation of pure metastable forms of drugs by solution crystallization methods extremely challenging. This paper demonstrates that the polyvinylpyrrolidone (PVP) and N-vinyl-2-pyrrolidone and vinylacetate (PVPVA) polymers can effectively prevent crystal form transformation of the 2,4-dichlorophenoxyacetic acid (2,4-D) in the solution. We performed the induction time and crystal growth rate experiments at different supersaturation levels. The results showed that the polymer additives can significantly prolong the induction time and have an inhibition effect on crystal nucleation. The PVP and PVPVA almost completely inhibited the crystal growth in both the length and width directions. Molecular dynamics simulations reveal that the interaction energy between the polymer and crystal face determines the magnitude of the inhibition effect on the crystal growth of stable polymorph Form I. These results suggest that polymorph control during the solution crystallization process can be achieved by adding polymer additives.
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title_short	Revealing the mechanism of polymer inhibition of 2,4-dichlorophenoxyacetic acid Polymorphs phase transition by experimental and molecular dynamics simulation
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author2	Cen, Zhenkai Cao, Yuechao Li, Tong Li, Zhonghua Gong, Junbo
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doi_str	10.1016/j.molliq.2023.123691
up_date	2024-07-06T17:58:24.127Z
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Revealing the mechanism of polymer inhibition of 2,4-dichlorophenoxyacetic acid Polymorphs phase transition by experimental and molecular dynamics simulation

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