Polymer thermodynamics and kinetics are important components in the basic theory of polymer physics, which provide critical support for polymer processing and molding. As an important thermal analysis technology, diff...Polymer thermodynamics and kinetics are important components in the basic theory of polymer physics, which provide critical support for polymer processing and molding. As an important thermal analysis technology, differential scanning calorimetry(DSC) is a key way to explore the molecular motion of polymer chains, molecular structure, and condensed structure, greatly promoting the development of polymer materials. However, this technique is limited by its ambiguous results, because of inaccurate heat flow measurement and high parameter dependence. As an alternative strategy, aggregation-induced emission luminogens(AIEgens) have been extensively applied in various targets analysis and process monitoring, owing to their weak intermolecular interactions and highly twisted conformation. The optical properties of AIEgens are highly sensitive to the variations of the polymer microenvironment, including characteristic transition, crosslinking reaction, crystallization behavior, and phase separation. In this review, the progress of AIE technology in visualizing polymer molecular motion and structure evolution is summarized, compensating for the limitation of the traditional DSC method to facilitate further research in polymer science and engineering.展开更多
The diffusion coefficients(Dapp) and the heterogeneous electron transfer rate constants(ks)for ferrocene in several polymer solvents were determined by using steady-stae voltammetry. Thetemperature dependence of the t...The diffusion coefficients(Dapp) and the heterogeneous electron transfer rate constants(ks)for ferrocene in several polymer solvents were determined by using steady-stae voltammetry. Thetemperature dependence of the two parameters indicates Arrhenius behavior. The polymer solventeffects on diffusion and electron transfer dynamics of ferrocene were discussed展开更多
The introduction of poly(ether urethane) (PEUR) into polymer electrolyte based on poly(ethylene oxide), LiI and I2, has significantly increased the ionic conductivity by nearly two orders of magnitudes. An incre...The introduction of poly(ether urethane) (PEUR) into polymer electrolyte based on poly(ethylene oxide), LiI and I2, has significantly increased the ionic conductivity by nearly two orders of magnitudes. An increment of I3- diffusion coefficient is also observed. All-solid-state dye-sensitized solar cells are constructed using the polymer electrolytes. It was found that PEUR incorporation has a beneficial effect on the enhancement of open circuit voltage VOC by shifting the band edge of TiO2 to a negative value. Scanningelectron microscope images indicate the perfect interfacial contact between the TiO2 electrode and the blend electrolyte.展开更多
The diffusion coefficients(Dapp) and the heterogeneous electron-transfer rate constants(ks)for ferrocene and its seven derivatives in MPEG/LiClO4 electrolyte were determined by using steadystate voltammetry. The two p...The diffusion coefficients(Dapp) and the heterogeneous electron-transfer rate constants(ks)for ferrocene and its seven derivatives in MPEG/LiClO4 electrolyte were determined by using steadystate voltammetry. The two parameters increase with increasing temperature, indicating Arrhenius behavior. The effects of the nature of electroactive solute molecules on Dapp, ks, and the half-wave potentials(E1/2) are discussed.展开更多
The ditheion coefficients(Dapp) and the heterogeneous electron-transfer rate constan(ks)for ferrocene in MPEG/salt electrolytes were determined by using Steady-stae voltammetry. The temperature dependence of the two p...The ditheion coefficients(Dapp) and the heterogeneous electron-transfer rate constan(ks)for ferrocene in MPEG/salt electrolytes were determined by using Steady-stae voltammetry. The temperature dependence of the two parameters obeys the Arrhenius equstion. The effect of the ionic size of sir supporting electrolytes on diffusion and electron transfer dynamics of fermcene was discussed展开更多
Effects of variable viscosity on the flow and heat transfer in a thin film on a horizontal porous stretching sheet are analyzed. The steady boundary layer equations for momentum and thermal energy are simplified by us...Effects of variable viscosity on the flow and heat transfer in a thin film on a horizontal porous stretching sheet are analyzed. The steady boundary layer equations for momentum and thermal energy are simplified by using similarity transformations. The resulted and coupled nonlinear differential equations are solved by Homotopy analysis method. The results are presented graphically to interpret various physical parameters appearing in the problem.展开更多
A drug delivery system via multi-walled carbon nanotube (MWNT) vehicle was synthesized in aqueous solution. MWNTs were first noncovalently functionalized with chitosan oligomers (CS) with a molecule weight of 4000...A drug delivery system via multi-walled carbon nanotube (MWNT) vehicle was synthesized in aqueous solution. MWNTs were first noncovalently functionalized with chitosan oligomers (CS) with a molecule weight of 4000-6000, making MWNTs water-soluble, and then a cancer ancillary drug tea polyphenols (TP) was conjugated mainly via the hydrogen bond between CS and TP molecules, making MWNTs efficient vehicle for drug delivering. The release of drug molecules can be realized by pH variation and γ-radiation, leading to new methods for controlling drug release from carbon nanotubes carrier. Due to the high penetrability of γ-rays, γ-radiation shows up new opportunities in controlled drug release, possibly facilitating the future cancer treatment in vivo.展开更多
We study the interaction between holes and molecular vibrations on dry DNA by using the extended Firsov's model. The ground state energy, calculated by using two Hilbert spaces, Fock state space and coherent state sp...We study the interaction between holes and molecular vibrations on dry DNA by using the extended Firsov's model. The ground state energy, calculated by using two Hilbert spaces, Fock state space and coherent state space, is confirmed. The polaron binding energy, defined with the ground state energy, is 0.014eV, much less than the thermal energy 0.026eV at room temperature 300K, which means that polarons are difficult to form self-trapping at room temperature and Anderson localization will prevent a metallic state on dry DNA. The results are consistent with the available experiments.展开更多
Water confined into the interior channels of narrow carbon nanotubes or transmembrane proteins can form collectively oriented molecular chains held together by tight hydrogen bonds. We develop a quasi-one-dimensional ...Water confined into the interior channels of narrow carbon nanotubes or transmembrane proteins can form collectively oriented molecular chains held together by tight hydrogen bonds. We develop a quasi-one-dimensional model for a chain of water molecules which interact with each other via the Coulomb and power-like repulsive interactions. We explore the equilibrium property of the water chain and derive an exact analytical expression for the total interaction energy of the water chain, denoted by W(0)int. It is found that W(0)int is minimal when the distance between the two neighboring water molecules in a hydrogen-bonded chain is equal to 0.265 nm. The model is expected to be useful for studying analytically the properties of single-file water molecules inside water channels, such as the concerted motion of water molecules.展开更多
Molecular simulations are now an essential part of modern chemistry and physics,especially for the investigation of macromolecules.They have evolved into mature approaches that can be used effectively to understand th...Molecular simulations are now an essential part of modern chemistry and physics,especially for the investigation of macromolecules.They have evolved into mature approaches that can be used effectively to understand the structure-to-property relationships of diverse macromolecular systems.In this article,we provide a tutorial on molecular simulations,focusing on the technical and practical aspects.Several prominent and classical simulation methods and software are introduced.The applications of molecular simulations in various directions of macromolecular science are thenfeatured by representative systems,including self-assembly,crystallization,chemical reaction,and some typical non-equilibrium systems.This tutorial paper provides a useful overview of molecular simulations in the rapid progress of macromolecular science,and suggests guidance for researchers who start exploiting molecular simulations in their study.展开更多
基金Sponsored by the National Natural Science Foundation of China(Grant Nos.51973030 and 52103075)the Science and Technology Commission of Shanghai Municipality(Grant No.20JC1414900)+3 种基金Shanghai Rising-Star Program(Grant No.20QA1400100)the Fundamental Research Funds for the Central Universities"DHU" Distinguished Young Professor Program(Grant No. LZB2021001)the State Key Laboratory for Modification of Chemical Fibers and Polymer Materials,Donghua University。
文摘Polymer thermodynamics and kinetics are important components in the basic theory of polymer physics, which provide critical support for polymer processing and molding. As an important thermal analysis technology, differential scanning calorimetry(DSC) is a key way to explore the molecular motion of polymer chains, molecular structure, and condensed structure, greatly promoting the development of polymer materials. However, this technique is limited by its ambiguous results, because of inaccurate heat flow measurement and high parameter dependence. As an alternative strategy, aggregation-induced emission luminogens(AIEgens) have been extensively applied in various targets analysis and process monitoring, owing to their weak intermolecular interactions and highly twisted conformation. The optical properties of AIEgens are highly sensitive to the variations of the polymer microenvironment, including characteristic transition, crosslinking reaction, crystallization behavior, and phase separation. In this review, the progress of AIE technology in visualizing polymer molecular motion and structure evolution is summarized, compensating for the limitation of the traditional DSC method to facilitate further research in polymer science and engineering.
文摘The diffusion coefficients(Dapp) and the heterogeneous electron transfer rate constants(ks)for ferrocene in several polymer solvents were determined by using steady-stae voltammetry. Thetemperature dependence of the two parameters indicates Arrhenius behavior. The polymer solventeffects on diffusion and electron transfer dynamics of ferrocene were discussed
基金Supported by the High-Tech Research and Development Program of China under Grant No 2007AA05Z439, the National Basic Research Program of China under Grant No 2006CB202605, and the National Natural Science Foundation of China under Grant No 20873162.
文摘The introduction of poly(ether urethane) (PEUR) into polymer electrolyte based on poly(ethylene oxide), LiI and I2, has significantly increased the ionic conductivity by nearly two orders of magnitudes. An increment of I3- diffusion coefficient is also observed. All-solid-state dye-sensitized solar cells are constructed using the polymer electrolytes. It was found that PEUR incorporation has a beneficial effect on the enhancement of open circuit voltage VOC by shifting the band edge of TiO2 to a negative value. Scanningelectron microscope images indicate the perfect interfacial contact between the TiO2 electrode and the blend electrolyte.
文摘The diffusion coefficients(Dapp) and the heterogeneous electron-transfer rate constants(ks)for ferrocene and its seven derivatives in MPEG/LiClO4 electrolyte were determined by using steadystate voltammetry. The two parameters increase with increasing temperature, indicating Arrhenius behavior. The effects of the nature of electroactive solute molecules on Dapp, ks, and the half-wave potentials(E1/2) are discussed.
文摘The ditheion coefficients(Dapp) and the heterogeneous electron-transfer rate constan(ks)for ferrocene in MPEG/salt electrolytes were determined by using Steady-stae voltammetry. The temperature dependence of the two parameters obeys the Arrhenius equstion. The effect of the ionic size of sir supporting electrolytes on diffusion and electron transfer dynamics of fermcene was discussed
文摘Effects of variable viscosity on the flow and heat transfer in a thin film on a horizontal porous stretching sheet are analyzed. The steady boundary layer equations for momentum and thermal energy are simplified by using similarity transformations. The resulted and coupled nonlinear differential equations are solved by Homotopy analysis method. The results are presented graphically to interpret various physical parameters appearing in the problem.
文摘A drug delivery system via multi-walled carbon nanotube (MWNT) vehicle was synthesized in aqueous solution. MWNTs were first noncovalently functionalized with chitosan oligomers (CS) with a molecule weight of 4000-6000, making MWNTs water-soluble, and then a cancer ancillary drug tea polyphenols (TP) was conjugated mainly via the hydrogen bond between CS and TP molecules, making MWNTs efficient vehicle for drug delivering. The release of drug molecules can be realized by pH variation and γ-radiation, leading to new methods for controlling drug release from carbon nanotubes carrier. Due to the high penetrability of γ-rays, γ-radiation shows up new opportunities in controlled drug release, possibly facilitating the future cancer treatment in vivo.
基金Supported by the National Natural Science Foundation of China under Grant Nos 10876032 and 10875099, Foundation of Sichuan Educational Committee under Grant No 08zb006, and the Research Fund of Southwest University of Science and Technology under Grant No 06ZX7113.
文摘We study the interaction between holes and molecular vibrations on dry DNA by using the extended Firsov's model. The ground state energy, calculated by using two Hilbert spaces, Fock state space and coherent state space, is confirmed. The polaron binding energy, defined with the ground state energy, is 0.014eV, much less than the thermal energy 0.026eV at room temperature 300K, which means that polarons are difficult to form self-trapping at room temperature and Anderson localization will prevent a metallic state on dry DNA. The results are consistent with the available experiments.
基金Supported by the National Natural Science Foundation of China under Grant No 10604060, and the Shanghai Supercomputer Center of China.
文摘Water confined into the interior channels of narrow carbon nanotubes or transmembrane proteins can form collectively oriented molecular chains held together by tight hydrogen bonds. We develop a quasi-one-dimensional model for a chain of water molecules which interact with each other via the Coulomb and power-like repulsive interactions. We explore the equilibrium property of the water chain and derive an exact analytical expression for the total interaction energy of the water chain, denoted by W(0)int. It is found that W(0)int is minimal when the distance between the two neighboring water molecules in a hydrogen-bonded chain is equal to 0.265 nm. The model is expected to be useful for studying analytically the properties of single-file water molecules inside water channels, such as the concerted motion of water molecules.
基金financially supported by the National Natural Science Foundation of China(Nos.22025302 and 21873053).
文摘Molecular simulations are now an essential part of modern chemistry and physics,especially for the investigation of macromolecules.They have evolved into mature approaches that can be used effectively to understand the structure-to-property relationships of diverse macromolecular systems.In this article,we provide a tutorial on molecular simulations,focusing on the technical and practical aspects.Several prominent and classical simulation methods and software are introduced.The applications of molecular simulations in various directions of macromolecular science are thenfeatured by representative systems,including self-assembly,crystallization,chemical reaction,and some typical non-equilibrium systems.This tutorial paper provides a useful overview of molecular simulations in the rapid progress of macromolecular science,and suggests guidance for researchers who start exploiting molecular simulations in their study.