An important step for achieving the knowledge-based design freedom on nano-and interfacial materials is attained by elucidating the related surface and interface thermodynamics from the first principles so as to allow...An important step for achieving the knowledge-based design freedom on nano-and interfacial materials is attained by elucidating the related surface and interface thermodynamics from the first principles so as to allow engineering the microstructures for desired properties through smartly designing fabrication processing parameters.This is demonstrated for SnO2 nano-particle surfaces and also a technologically important Ag-SnO2 interface fabricated by in-situ internal oxidation.Based on defect thermodynamics,we first modeled and calculated the equilibrium surface and interface structures,and as well corresponding properties,as a function of the ambient temperature and oxygen partial pressure.A series of first principles energetics calculations were then performed to construct the equilibrium surface and interface phase diagrams,to describe the environment dependence of the microstructures and properties of the surfaces and interfaces during fabrication and service conditions.The use and potential application of these phase diagrams as a process design tool were suggested and discussed.展开更多
Numerical simulations based on a new regularized phase-field model were presented, to simulate the solidification of hexagonal close-packed materials with strong interfacial energy anisotropies. Results show that the ...Numerical simulations based on a new regularized phase-field model were presented, to simulate the solidification of hexagonal close-packed materials with strong interfacial energy anisotropies. Results show that the crystal grows into facet dendrites,displaying six-fold symmetry. The size of initial crystals has an effect on the branching-off of the principal branch tip along the<100> direction, which is eliminated by setting the b/a(a and b are the semi-major and semi-minor sizes in the initial elliptical crystals, respectively) value to be less than or equal to 1. With an increase in the undercooling value, the equilibrium morphology of the crystal changes from a star-like shape to facet dendrites without side branches. The steady-state tip velocity increases exponentially when the dimensionless undercooling is below the critical value. With a further increase in the undercooling value, the equilibrium morphology of the crystal grows into a developed side-branch structure, and the steady-state tip velocity of the facet dendrites increases linearly. The facet dendrite growth has controlled diffusion and kinetics.展开更多
This article is concerned with the numerical investigation of one-dimensional population balance models for batch crystallization process with fines dissolution.In batch crystallization,dissolution of smaller unwanted...This article is concerned with the numerical investigation of one-dimensional population balance models for batch crystallization process with fines dissolution.In batch crystallization,dissolution of smaller unwanted nuclei below some critical size is of vital importance as it improves the quality of product.The crystal growth rates for both size-independent and size-dependent cases are considered.A delay in recycle pipe is also included in the model.The space–time conservation element and solution element method,originally derived for non-reacting flows,is used to solve the model.This scheme has already been applied to a range of PDEs,mainly in the area of fluid mechanics.The numerical results are compared with those obtained from the Koren scheme,showing that the proposed scheme is more efficient.展开更多
The ternary phase diagrams of musk ketone, musk xylene and various solvent were obtained by calcu- lations. Moreover, the double saturated lines were found to be curve for the first time. The methods to separate eutec...The ternary phase diagrams of musk ketone, musk xylene and various solvent were obtained by calcu- lations. Moreover, the double saturated lines were found to be curve for the first time. The methods to separate eutectic mixtures of musks by solution crystallization were suggested on the basis of these phase diagrams. A new process was proposed to get musk ketone and musk xylene from the eutectics by adding acetonitrile and heptane in turn, which was verified by experiments. Musk xylene with purity of 97.50% and musk ketone with purity of 98.10% were obtained.展开更多
Crystallization is used to produce vast quantities of materials. For several applications, continuous crystallization is often the best operation mode because it is able to reproduce better crystal size distributions ...Crystallization is used to produce vast quantities of materials. For several applications, continuous crystallization is often the best operation mode because it is able to reproduce better crystal size distributions than other operation modes. Nonlinear oscillation in continuous industrial crystallization processes is a well-known phenomenon leading to practical difficulties such that control actions are necessary. Nonlinear oscillation is a consequence of the highly nonlinear kinetics, different feedbacks between the variables and elementary processes taking place in crystallizers units, and the non-equilibrium thermodynamic operation. In this paper the control of a continuous crystallizer model that displays oscillatory behavior is addressed via two practical robust control approaches： （i） modeling error compensation, and （ii） integral high order sliding mode control. The controller designs are based on the reduced-order model representation of the population balance equations resulting after the application of the method of moments. Numerical simulations show good closed-loop performance and robustness properties展开更多
The specific interaction between sense and antisense peptides was studied by high-performance affinity chromatography (HPAC) and quartz crystal microbalance (QCM) biosensor. Fragment 1-14 of human interferon-β (hIFN-...The specific interaction between sense and antisense peptides was studied by high-performance affinity chromatography (HPAC) and quartz crystal microbalance (QCM) biosensor. Fragment 1-14 of human interferon-β (hIFN-β) was chosen as sense peptide and its three antisense peptides (AS-IFN 1, AS-IFN 2, and AS-IFN 3) were designed according to the degeneracy of genetic codes. The affinity column was prepared with sense peptide as ligand and the affinity chromatographic behavior was evaluated. Glu-substituted antisense peptide (AS-IFN 3) showed the strongest binding to immobilized sense peptide at pH 7.5. A quartz crystal microbalance-flow injection analysis (QCM-FIA) system was introduced to investigate the recognition process in real-time. The equilibrium dissociation constants between sense peptide and AS-IFN 1, AS-IFN 2 and AS-IFN 3 measured 2.08×10-4, 1.31×10-4 and 2.22× 10-5 mol/L, respectively. The mechanism study indicated that the specific recognition between sense peptide and AS-IFN 3 was due to sequence-dependent and multi-modal affinity interaction.展开更多
Balanced carrier transport is observed in acceptor-acceptor （A-A＇） type polymer for ambipolar organic thin-film transistors （OTFTs）. It is found that the incorporation of two electron-accepting moieties （BTz and...Balanced carrier transport is observed in acceptor-acceptor （A-A＇） type polymer for ambipolar organic thin-film transistors （OTFTs）. It is found that the incorporation of two electron-accepting moieties （BTz and IIG） into a polymer main chain to form A-A＇ polymer PIIG-BTz could lower highest occupied molecular orbital （HOMO） and lowest unoccupied molecular orbital （LUMO） levels and facilitate good molecular stacking of the polymer. Ambipolar transistor behaviour for PIIG-BTz, with the balanced hole and electron mobilities of 0.030 and 0.022 cm2 V 1 s-i was observed in OTFT devices, respectively. The study in this work reveals that the utilization of acceptor-acceptor （A-A＇） structure in polymer main chain can be a feasible strategy to develop ambipolar polymer semiconductors.展开更多
In this paper, we study the effects of an unintended dopant in the channel on the current-voltage char-acteristics of a Double-Gate (DG) Metal-Oxide-Semiconductor Field-Effect Transistor (MOSFET). Non-Equilibrium Gree...In this paper, we study the effects of an unintended dopant in the channel on the current-voltage char-acteristics of a Double-Gate (DG) Metal-Oxide-Semiconductor Field-Effect Transistor (MOSFET). Non-Equilibrium Green's Function (NEGF) approach is used. A quantum transport model to calculate the drain current is presented and subthreshold swing and drain induced barrier lowering (DIBL) effect are studied.展开更多
基金Project(51171211) supported by the National Natural Science Foundation of ChinaProject(NCET-10-0837) supported by the Chinese Ministry of Education's Supportive Program for New Century Excellent Talents in UniversitiesProject(2006BAE03B03) supported by the Chinese National Science and Technology Supportive Program
文摘An important step for achieving the knowledge-based design freedom on nano-and interfacial materials is attained by elucidating the related surface and interface thermodynamics from the first principles so as to allow engineering the microstructures for desired properties through smartly designing fabrication processing parameters.This is demonstrated for SnO2 nano-particle surfaces and also a technologically important Ag-SnO2 interface fabricated by in-situ internal oxidation.Based on defect thermodynamics,we first modeled and calculated the equilibrium surface and interface structures,and as well corresponding properties,as a function of the ambient temperature and oxygen partial pressure.A series of first principles energetics calculations were then performed to construct the equilibrium surface and interface phase diagrams,to describe the environment dependence of the microstructures and properties of the surfaces and interfaces during fabrication and service conditions.The use and potential application of these phase diagrams as a process design tool were suggested and discussed.
基金Project(10834015) supported by the National Natural Science Foundation of ChinaProject(12SKY01-1) supported by the Doctoral Fund of Shangluo University,ChinaProject(14JK1223) supported by the Scientific Research Program of Shaanxi Provincial Education Department,China
文摘Numerical simulations based on a new regularized phase-field model were presented, to simulate the solidification of hexagonal close-packed materials with strong interfacial energy anisotropies. Results show that the crystal grows into facet dendrites,displaying six-fold symmetry. The size of initial crystals has an effect on the branching-off of the principal branch tip along the<100> direction, which is eliminated by setting the b/a(a and b are the semi-major and semi-minor sizes in the initial elliptical crystals, respectively) value to be less than or equal to 1. With an increase in the undercooling value, the equilibrium morphology of the crystal changes from a star-like shape to facet dendrites without side branches. The steady-state tip velocity increases exponentially when the dimensionless undercooling is below the critical value. With a further increase in the undercooling value, the equilibrium morphology of the crystal grows into a developed side-branch structure, and the steady-state tip velocity of the facet dendrites increases linearly. The facet dendrite growth has controlled diffusion and kinetics.
文摘This article is concerned with the numerical investigation of one-dimensional population balance models for batch crystallization process with fines dissolution.In batch crystallization,dissolution of smaller unwanted nuclei below some critical size is of vital importance as it improves the quality of product.The crystal growth rates for both size-independent and size-dependent cases are considered.A delay in recycle pipe is also included in the model.The space–time conservation element and solution element method,originally derived for non-reacting flows,is used to solve the model.This scheme has already been applied to a range of PDEs,mainly in the area of fluid mechanics.The numerical results are compared with those obtained from the Koren scheme,showing that the proposed scheme is more efficient.
文摘The ternary phase diagrams of musk ketone, musk xylene and various solvent were obtained by calcu- lations. Moreover, the double saturated lines were found to be curve for the first time. The methods to separate eutectic mixtures of musks by solution crystallization were suggested on the basis of these phase diagrams. A new process was proposed to get musk ketone and musk xylene from the eutectics by adding acetonitrile and heptane in turn, which was verified by experiments. Musk xylene with purity of 97.50% and musk ketone with purity of 98.10% were obtained.
文摘Crystallization is used to produce vast quantities of materials. For several applications, continuous crystallization is often the best operation mode because it is able to reproduce better crystal size distributions than other operation modes. Nonlinear oscillation in continuous industrial crystallization processes is a well-known phenomenon leading to practical difficulties such that control actions are necessary. Nonlinear oscillation is a consequence of the highly nonlinear kinetics, different feedbacks between the variables and elementary processes taking place in crystallizers units, and the non-equilibrium thermodynamic operation. In this paper the control of a continuous crystallizer model that displays oscillatory behavior is addressed via two practical robust control approaches： （i） modeling error compensation, and （ii） integral high order sliding mode control. The controller designs are based on the reduced-order model representation of the population balance equations resulting after the application of the method of moments. Numerical simulations show good closed-loop performance and robustness properties
基金Supported by the National Natural Science Foundation of China (Grant Nos. 20575072, 20435030 and 90408018)the Chinese Academy of Sciences (Grant No. KJCX2-SW-H06)
文摘The specific interaction between sense and antisense peptides was studied by high-performance affinity chromatography (HPAC) and quartz crystal microbalance (QCM) biosensor. Fragment 1-14 of human interferon-β (hIFN-β) was chosen as sense peptide and its three antisense peptides (AS-IFN 1, AS-IFN 2, and AS-IFN 3) were designed according to the degeneracy of genetic codes. The affinity column was prepared with sense peptide as ligand and the affinity chromatographic behavior was evaluated. Glu-substituted antisense peptide (AS-IFN 3) showed the strongest binding to immobilized sense peptide at pH 7.5. A quartz crystal microbalance-flow injection analysis (QCM-FIA) system was introduced to investigate the recognition process in real-time. The equilibrium dissociation constants between sense peptide and AS-IFN 1, AS-IFN 2 and AS-IFN 3 measured 2.08×10-4, 1.31×10-4 and 2.22× 10-5 mol/L, respectively. The mechanism study indicated that the specific recognition between sense peptide and AS-IFN 3 was due to sequence-dependent and multi-modal affinity interaction.
基金supported by the National Natural Science Foundation of China (51173055, 21504026, 51572094)the National Basic Research Program of China (2013CBA01600)the China Postdoctoral Science Foundation (2013M542009)
文摘Balanced carrier transport is observed in acceptor-acceptor （A-A＇） type polymer for ambipolar organic thin-film transistors （OTFTs）. It is found that the incorporation of two electron-accepting moieties （BTz and IIG） into a polymer main chain to form A-A＇ polymer PIIG-BTz could lower highest occupied molecular orbital （HOMO） and lowest unoccupied molecular orbital （LUMO） levels and facilitate good molecular stacking of the polymer. Ambipolar transistor behaviour for PIIG-BTz, with the balanced hole and electron mobilities of 0.030 and 0.022 cm2 V 1 s-i was observed in OTFT devices, respectively. The study in this work reveals that the utilization of acceptor-acceptor （A-A＇） structure in polymer main chain can be a feasible strategy to develop ambipolar polymer semiconductors.
基金Supported of National Natural Science Foundation of China under Grant Nos. 61171010 and 61171011the State Key Laboratory of ASIC and System is Appreciated under Grant No. 11MS015the Special Funds for Major State Basic Research (973) under Grant No. 2011CBA00603
文摘In this paper, we study the effects of an unintended dopant in the channel on the current-voltage char-acteristics of a Double-Gate (DG) Metal-Oxide-Semiconductor Field-Effect Transistor (MOSFET). Non-Equilibrium Green's Function (NEGF) approach is used. A quantum transport model to calculate the drain current is presented and subthreshold swing and drain induced barrier lowering (DIBL) effect are studied.
