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Molecular dynamics study of water diffusion in an amphiphilic block copolymer with large difference in

Yang Zhou, Phillip Choi

Frontiers of Chemical Science and Engineering 2017, Volume 11, Issue 3,   Pages 440-447 doi: 10.1007/s11705-017-1626-2

Abstract: Isothermal-isobaric molecular dynamics simulation was used to study the diffusion mechanism of water in polyurethane- -poly( -isopropyl acrylamide) (PU- -PNIPAm) with a hydrophobic PU/hydrophilic PNIPAm mass ratio of 1.4 to 1 at 298 K and 450 K. Here, the experimental glass transition temperature ( ) of PU is 243 K while that of PNIPAm is 383 K. Different amounts of water up to 15 wt-% were added to PU- -PNIPAm. We were able to reproduce the specific volumes and glass transition temperatures (250 K and 390 K) of PU- -PNIPAm. The computed self-diffusion coefficient of water increased exponentially with increasing water concentration at both temperatures (i.e., following the free volume model of Fujita). It suggested that water diffusion in PU- -PNIPAm depends only on its fractional free volume despite the free volume inhomogeneity. It is noted that at 298 K, PU is rubbery while PNIPAm is glassy. Regardless of temperature, radial distribution functions showed that water formed clusters with sizes in the range of 0.2–0.4 nm in PU- -PNIPAm. At low water concentrations, more clusters were found in the PU domain but at high water concentrations, more in the PNIPAm domain. It is believed that water molecules diffuse as clusters rather than as individual molecules.

Keywords： molecular dynamics simulation     amphiphilic block copolymer     free volume     water diffusivity     fujita model    

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Thermoresponsive block copolymer supported Pt nanocatalysts for base-free aerobic oxidation of 5-hydroxymethyl

Frontiers of Chemical Science and Engineering 2021, Volume 15, Issue 6,   Pages 1514-1523 doi: 10.1007/s11705-021-2092-4

Abstract: a thermoresponsive poly(acrylamide-co-acrylonitrile)-b-poly(N-vinylimidazole) blockcopolymer, with an upper critical solution temperature of about 45 °C.The imidazole groups in the block copolymer were conducive to the improvement of catalytic performanceGood stability and reusability were observed over these copolymer-immobilized catalysts with no obvious

Keywords： aerobic oxidation     base-free     5-hydroxymethyl-2-furfural     Pt nanoparticle     thermoresponsive block copolymer    

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PVDF ultrafiltration membranes of controlled performance via blending PVDF-g-PEGMA copolymer synthesized

Shuai Wang, Tong Li, Chen Chen, Baicang Liu, John C. Crittenden

Frontiers of Environmental Science & Engineering 2018, Volume 12, Issue 2, doi: 10.1007/s11783-017-0980-0

Abstract: PVDF was blended with the copolymer mixture containing PVDF-g-PEGMA, solvent and residual PEGMA underIn this study, we explored the effect of the copolymer mixture additives with different synthesis times

Keywords： Polyvinylidene fluoride ultrafiltration membrane     Amphiphilic copolymer     Blended modification     High flux    

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Preparation of polysulfone-based block copolymer ultrafiltration membranes by selective swelling and

Frontiers of Chemical Science and Engineering 2022, Volume 16, Issue 5,   Pages 745-754 doi: 10.1007/s11705-021-2038-x

Abstract: Selective swelling of block copolymers of polysulfone-b-poly(ethylene glycol) is an emerging strategySelective swelling was performed on the obtained block copolymer structures in the solvent pair of ethanolhydrochloric acid and the spaces initially occupied by CaCO3 provided extra pores to the blockcopolymer layers.

Keywords： block copolymers     selective swelling     ultrafiltration     CaCO3 nanoparticles     sacrificial nanofillers    

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Erratum to: Multifunctional peptide conjugated amphiphilic cationic copolymer for enhancing ECs targeting

Xinghong Duo, Lingchuang Bai, Jun Wang, Jintang Guo, Xiangkui Ren, Shihai Xia, Wencheng Zhang, Abraham Domb, Yakai Feng

Frontiers of Chemical Science and Engineering 2021, Volume 15, Issue 1,   Pages 220-220 doi: 10.1007/s11705-020-1995-9

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Multifunctional peptide conjugated amphiphilic cationic copolymer for enhancing ECs targeting, penetrating

Xinghong Duo, Lingchuang Bai, Jun Wang, Jintang Guo, Xiangkui Ren, Shihai Xia, Wencheng Zhang, Abraham Domb, Yakai Feng

Frontiers of Chemical Science and Engineering 2020, Volume 14, Issue 5,   Pages 889-901 doi: 10.1007/s11705-020-1919-8

Abstract: Herein, the multitargeting REDV-G-TAT-G-NLS peptide was conjugated to amphiphilic cationic copolymer

Keywords： gene carriers     multitargeting function     ECs     transfection efficiency    

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Block copolymers as efficient cathode interlayer materials for organic solar cells

Dingqin Hu, Jiehao Fu, Shanshan Chen, Jun Li, Qianguang Yang, Jie Gao, Hua Tang, Zhipeng Kan, Tainan Duan, Shirong Lu, Kuan Sun, Zeyun Xiao

Frontiers of Chemical Science and Engineering 2021, Volume 15, Issue 3,   Pages 571-578 doi: 10.1007/s11705-020-2010-1

Abstract: Herein, we design block copolymers with well controlled chemical composition and molecular weight forThe block copolymer coated cathodes display high optical transmittance and low work function.Conductivity studies reveal that the block copolymer thin film has abundant conductive channels and excellentFurthermore, no post-treatment is needed which enables excellent processability of the block copolymer

Keywords： organic solar cell     block copolymer     cathode interlayer    

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blending strategy for membrane modification by virtue of surface segregation using surface-tailored amphiphilic

Shuai Liang, Peng Gao, Xiaoqi Gao, Kang Xiao, Xia Huang

Frontiers of Environmental Science & Engineering 2016, Volume 10, Issue 6, doi: 10.1007/s11783-016-0875-5

Abstract: Two types of amphiphilic nanoparticles were prepared via silanization reaction.Amphiphilic nanoparticles tend to protrude from membrane matrix by segregation.Blending with amphiphilic nanoparticles further enhances membrane hydrophilicity.The current study proposed an improved blending modification approach with amphiphilic NPs (aNPs), which

Keywords： Membrane modification     Nanoparticle     Hydrophilic     Amphiphilic     Blending    

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Thin-film composite forward osmosis membranes with substrate layer composed of polysulfone blended with PEG or polysulfone grafted PEG methyl ether methacrylate

Baicang Liu,Chen Chen,Pingju Zhao,Tong Li,Caihong Liu,Qingyuan Wang,Yongsheng Chen,John Crittenden

Frontiers of Chemical Science and Engineering 2016, Volume 10, Issue 4,   Pages 562-574 doi: 10.1007/s11705-016-1588-9

Abstract: To advance commercial application of forward osmosis (FO), we investigated the effects of two additives on the performance of polysulfone (PSf) based FO membranes: one is poly(ethylene glycol) (PEG), and another is PSf grafted with PEG methyl ether methacrylate (PSf-g-PEGMA). PSf blended with PEG or PSf-g-PEGMA was used to form a substrate layer, and then polyamide was formed on a support layer by interfacial polymerization. In this study, NaCl (1 mol?L ) and deionized water were used as the draw solution and the feed solution, respectively. With the increase of PEG content from 0 to 15 wt-%, FO water flux declined by 23.4% to 59.3% compared to a PSf TFC FO membrane. With the increase of PSf-g-PEGMA from 0 to 15 wt-%, the membrane flux showed almost no change at first and then declined by about 52.0% and 50.4%. The PSf with 5 wt-% PSf-g-PEGMA FO membrane showed a higher pure water flux of 8.74 L?m ?h than the commercial HTI membranes (6–8 L?m ?h ) under the FO mode. Our study suggests that hydrophobic interface is very important for the formation of polyamide, and a small amount of PSf-g-PEGMA can maintain a good condition for the formation of polyamide and reduce internal concentration polarization.

Keywords： thin-film composite     forward osmosis     amphiphilic copolymer     interfacial polymerization     poly(ethylene glycol    

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Synthesis of a new iron (III) porphyrin acrylate-styrene copolymer and its catalysis for hydroxylation

YU Hancheng, LI Xixian, HUANG Jinwang, JI Liangnian, CHEN Xianli

Frontiers of Chemical Science and Engineering 2007, Volume 1, Issue 1,   Pages 65-67 doi: 10.1007/s11705-007-0013-9

Abstract: A new iron (III) porphyrin acrylate-styrene copolymer, P[(PorFe)A-S], was synthesized by the reactionby construction of a homophase catalytic system containing the iron (III) porphyrin acrylate-styrene copolymer

Keywords： plasma-atomic emission     UV-Vis     weight determination     acrylate-styrene copolymer     styrene    

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Surface modification of biomaterials by photochemical immobilization and photograft polymerization to improve hemocompatibility

Yakai FENG, Haiyang ZHAO, Li ZHANG, Jintang GUO,

Frontiers of Chemical Science and Engineering 2010, Volume 4, Issue 3,   Pages 372-381 doi: 10.1007/s11705-010-0005-z

Abstract: The biomimetic amphiphilic phosphorylcholine and Arg-Gly-Asp (RGD) sequence are the most effective and

Keywords： biomimetic amphiphilic     amphiphilic phosphorylcholine     endothelial     functional     biomaterial    

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Effect of styrene-butadiene-styrene copolymer on the aging resistance of asphalt: An atomistic understanding

Frontiers of Structural and Civil Engineering 2021, Volume 15, Issue 5,   Pages 1261-1276 doi: 10.1007/s11709-021-0761-5

Abstract: To reveal the potential influence of styrene-butadiene-styrene (SBS) polymer modification on the anti-aging performance of asphalt, and its mechanism, we explored the aging characteristics of base asphalt and SBS-modified asphalt by reaction force field (ReaxFF) and classical molecular dynamics simulations. The results illustrate that the SBS asphalt is more susceptible to oxidative aging than the base asphalt under oxygen-deficient conditions due to the presence of unsaturated C=C bonds in the SBS polymer. In the case of sufficient oxygen, the SBS polymer inhibits the oxidation of asphalt by restraining the diffusion of asphalt molecules. Compared with the base asphalt, the SBS asphalt exhibits a higher degree of oxidation at the early stage of pavement service and a lower degree of oxidation in the long run. In addition, SBS polymer degrades into small blocks during aging, thus counteracting the hardening of aged asphalt and partially restoring its low-temperature cracking resistance.

Keywords： SBS asphalt     oxidative aging     asphalt hardening     ReaxFF     molecular dynamics    

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Laser ablation of block copolymers with hydrogen-bonded azobenzene derivatives

Jintang Huang, Youju Huang, Si Wu

Frontiers of Chemical Science and Engineering 2018, Volume 12, Issue 3,   Pages 450-456 doi: 10.1007/s11705-018-1735-6

Abstract: fabricated by hydrogen-bonding azobenzene derivatives (AzoR) to poly(4-vinyl pyridine) blocks of polystyrene-block-poly

Keywords： laser ablation     block copolymers     hydrogen-bond     azobenzene derivatives     supramolecular assembly    

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Solution properties and self-association of multi-blocks like copolymer P(AM/AA) prepared by template

ZHANG Yuxi, WU Feipeng, LI Miaozhen, WANG Erjian

Frontiers of Chemical Science and Engineering 2007, Volume 1, Issue 1,   Pages 68-71 doi: 10.1007/s11705-007-0014-8

Abstract: The association and properties of multi-block like copolymers (TP) of acrylamide (AM) and acrylic acidDecreasing the value of pH or adding Ca ion to the copolymer solution will make phase separation occurWith the increase of the pH value of copolymer solution, the changes of the solution viscosity was similarBut the increase range of template copolymer was higher than that of homopolyacrylic acid.TEM images indicated that at the maximal viscosity the copolymer obtained in the presence of template

Keywords： aqueous solution     homopolyacrylic     copolymer solution     significant structure     presence    

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Preparation of copolymer-grafted mixed-mode resins for immunoglobulin G adsorption

Shenggang Chen, Tao Liu, Ruiqi Yang, Dongqiang Lin, Shanjing Yao

Frontiers of Chemical Science and Engineering 2019, Volume 13, Issue 1,   Pages 70-79 doi: 10.1007/s11705-018-1745-4

Abstract: The mixed-mode resins for protein adsorption have been prepared by a novel strategy, copolymer graftingSpecially, the copolymer-grafted resins CG-M-A with two functional groups, 5-amino-benzimidazole (ABImonoclonal antibody from cell culture supernatant are 96.0% and 86.5%, respectively, indicating that copolymer-grafted

Keywords： atom transfer radical polymerization     copolymer-grafting     mixed-mode resin     protein adsorption    

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Title Author Date Type Operation

Molecular dynamics study of water diffusion in an amphiphilic block copolymer with large difference in

Yang Zhou, Phillip Choi

Journal Article

Thermoresponsive block copolymer supported Pt nanocatalysts for base-free aerobic oxidation of 5-hydroxymethyl

Journal Article

PVDF ultrafiltration membranes of controlled performance via blending PVDF-g-PEGMA copolymer synthesized

Shuai Wang, Tong Li, Chen Chen, Baicang Liu, John C. Crittenden

Journal Article

Preparation of polysulfone-based block copolymer ultrafiltration membranes by selective swelling and

Journal Article

Erratum to: Multifunctional peptide conjugated amphiphilic cationic copolymer for enhancing ECs targeting

Xinghong Duo, Lingchuang Bai, Jun Wang, Jintang Guo, Xiangkui Ren, Shihai Xia, Wencheng Zhang, Abraham Domb, Yakai Feng

Journal Article

Multifunctional peptide conjugated amphiphilic cationic copolymer for enhancing ECs targeting, penetrating

Xinghong Duo, Lingchuang Bai, Jun Wang, Jintang Guo, Xiangkui Ren, Shihai Xia, Wencheng Zhang, Abraham Domb, Yakai Feng

Journal Article

Block copolymers as efficient cathode interlayer materials for organic solar cells

Dingqin Hu, Jiehao Fu, Shanshan Chen, Jun Li, Qianguang Yang, Jie Gao, Hua Tang, Zhipeng Kan, Tainan Duan, Shirong Lu, Kuan Sun, Zeyun Xiao

Journal Article

blending strategy for membrane modification by virtue of surface segregation using surface-tailored amphiphilic

Shuai Liang, Peng Gao, Xiaoqi Gao, Kang Xiao, Xia Huang

Journal Article

Thin-film composite forward osmosis membranes with substrate layer composed of polysulfone blended with PEG or polysulfone grafted PEG methyl ether methacrylate

Baicang Liu,Chen Chen,Pingju Zhao,Tong Li,Caihong Liu,Qingyuan Wang,Yongsheng Chen,John Crittenden

Journal Article

Synthesis of a new iron (III) porphyrin acrylate-styrene copolymer and its catalysis for hydroxylation

YU Hancheng, LI Xixian, HUANG Jinwang, JI Liangnian, CHEN Xianli

Journal Article

Surface modification of biomaterials by photochemical immobilization and photograft polymerization to improve hemocompatibility

Yakai FENG, Haiyang ZHAO, Li ZHANG, Jintang GUO,

Journal Article

Effect of styrene-butadiene-styrene copolymer on the aging resistance of asphalt: An atomistic understanding

Journal Article

Laser ablation of block copolymers with hydrogen-bonded azobenzene derivatives

Jintang Huang, Youju Huang, Si Wu

Journal Article

Solution properties and self-association of multi-blocks like copolymer P(AM/AA) prepared by template

ZHANG Yuxi, WU Feipeng, LI Miaozhen, WANG Erjian

Journal Article

Preparation of copolymer-grafted mixed-mode resins for immunoglobulin G adsorption

Shenggang Chen, Tao Liu, Ruiqi Yang, Dongqiang Lin, Shanjing Yao

Journal Article