The secondary structure of different Iβ cellulose was analyzed by a molecular dynamics sim- ulation with MARTINI coarse-grained force field, where each chain of the cellulose includes 40 D-glucoses units. Calculation...The secondary structure of different Iβ cellulose was analyzed by a molecular dynamics sim- ulation with MARTINI coarse-grained force field, where each chain of the cellulose includes 40 D-glucoses units. Calculation gives a satisfied description about the secondary structure of the cellulose. As the chain number increasing, the cellulose becomes the form of a helix, with the diameter of screw growing and spiral rising. Interestingly, the celluloses with chain number N of 4, 6, 24 and 36 do show right-hand twisting. On the contrast, the celluloses with N of 8, 12, 16 chains are left-hand twisting. These simulations indicate that the cellulose with chain number larger than 36 will break down to two parts. Besides, the result indicates that 36-chains cellulose model is the most stable among all models. Furthermore, the Lennard-Jones potential determines the secondary structure. In addition, an equation was set up to analyze the twisting structure.展开更多
The pyrolysis behaviors of corn stalk(CS) and pine sawdust(PS) were investigated with thermogravimetry-mass spectroscopy(TG-MS).The peak temperature of PS was higher and the main decomposition region shifted to higher...The pyrolysis behaviors of corn stalk(CS) and pine sawdust(PS) were investigated with thermogravimetry-mass spectroscopy(TG-MS).The peak temperature of PS was higher and the main decomposition region shifted to higher temperature compared with CS,which implied that the hemicellulose and cellulose of PS were more thermally stable than those of CS.However,the hemicellulose and cellulose of PS were more easily decomposed into gaseous products than those of CS during pyrolysis.The pyrolysis process of biomass can be described by a two-step independent first-order kinetic model.This fundamental study provides a basic insight into the biomass pyrolysis,which is beneficial for understanding the pyrolysis mechanism of biomass and developing an advanced thermal process for effective utilization of biomass.展开更多
The competition between attraction and diffusion determines the kinetics of non-equilibrium aggregation process.The formation of silver nanoclusters through non-equilibrium aggregation of silver atoms in solution was ...The competition between attraction and diffusion determines the kinetics of non-equilibrium aggregation process.The formation of silver nanoclusters through non-equilibrium aggregation of silver atoms in solution was simulated by molecular dynamics as a model system to study the influence of the competition between attraction and diffusion on the aggregation process by varying concentration and temperature.It has been found that the aggregation time decreases monotonically with increasing concentration of silver atoms because of increasing attraction,while initially decreasing and then increasing with increasing temperature because of the competition between accelerated attractive motion and increasing diffusive motion of silver atoms.A mean field approximation was employed to develop a phenomenological model describing the mechanism of temperature dependence of aggregation time.展开更多
In this paper, we simply prove, in the framework of Liao, the hyperbolicity of C 1 -star invariant sets of C 1 -class differential systems on a closed manifold of dimension≤ 4, without using the C 1 -connecting lemma...In this paper, we simply prove, in the framework of Liao, the hyperbolicity of C 1 -star invariant sets of C 1 -class differential systems on a closed manifold of dimension≤ 4, without using the C 1 -connecting lemma and even the ergodic closing lemma.展开更多
Based on 1,3-propanediol production from batch fermentation of glycerol by Klebsiella pneurnoniae, a multistage dynamic system and its parameter identification are discussed in this paper. The batch fermentation proce...Based on 1,3-propanediol production from batch fermentation of glycerol by Klebsiella pneurnoniae, a multistage dynamic system and its parameter identification are discussed in this paper. The batch fermentation process is divided into three stages exhibiting different dynamic behaviors and characteristics, from which a corresponding nonlinear multistage dynamic system is built. We then propose a parameter identification optimization model whose objective function is the average relative error. The model is solved by particle swarm optimization weighted by inertia, and the result shows that the relative error of our proposed model is 2-10%smaller than those of existing models.展开更多
The nonradiative decay of a n-stacked pair of adenine molecules, one of which was excited by an ultrafast laser pulse, is studied by semiclassical dynamics simulations. This simulation investigation is focused on the ...The nonradiative decay of a n-stacked pair of adenine molecules, one of which was excited by an ultrafast laser pulse, is studied by semiclassical dynamics simulations. This simulation investigation is focused on the effect of the formation of bonded excimer in stacked adenines on the mechanism of ultrafast decay. The simulation finds that the formation of the bond- ed excimer significantly lowers the energy gap between the LUMO and HOMO and consequently facilitates the deactivation of the electronically excited molecule. On the other hand, the formation of the chemical bond between two stacked adenines re- stricts the deformation vibration of the pyrimidine of the excited molecule due to the steric effect. This slows down the formation of the coupling between the HOMO and LUMO energy levels and therefore delays the deactivation process of the excited adenine molecule to the electronic ground state.展开更多
文摘The secondary structure of different Iβ cellulose was analyzed by a molecular dynamics sim- ulation with MARTINI coarse-grained force field, where each chain of the cellulose includes 40 D-glucoses units. Calculation gives a satisfied description about the secondary structure of the cellulose. As the chain number increasing, the cellulose becomes the form of a helix, with the diameter of screw growing and spiral rising. Interestingly, the celluloses with chain number N of 4, 6, 24 and 36 do show right-hand twisting. On the contrast, the celluloses with N of 8, 12, 16 chains are left-hand twisting. These simulations indicate that the cellulose with chain number larger than 36 will break down to two parts. Besides, the result indicates that 36-chains cellulose model is the most stable among all models. Furthermore, the Lennard-Jones potential determines the secondary structure. In addition, an equation was set up to analyze the twisting structure.
基金Supported by the National Basic Research Program of China("973"Program,No.2012CB215302)National Natural Science Foundation of China(No.21206188 and No.21106177)+1 种基金China Postdoctoral Science Foundation(No.2012M511339)Fundamental Research Funds for the Central Universities(China University of Mining and Technology,No.2011QNA23)
文摘The pyrolysis behaviors of corn stalk(CS) and pine sawdust(PS) were investigated with thermogravimetry-mass spectroscopy(TG-MS).The peak temperature of PS was higher and the main decomposition region shifted to higher temperature compared with CS,which implied that the hemicellulose and cellulose of PS were more thermally stable than those of CS.However,the hemicellulose and cellulose of PS were more easily decomposed into gaseous products than those of CS during pyrolysis.The pyrolysis process of biomass can be described by a two-step independent first-order kinetic model.This fundamental study provides a basic insight into the biomass pyrolysis,which is beneficial for understanding the pyrolysis mechanism of biomass and developing an advanced thermal process for effective utilization of biomass.
基金supported by the National Natural Science Foundation of China(Grant Nos.10974208 and 11121403)the Program of "One Hundred Talented People" of the Chinese Academy of Sciences
文摘The competition between attraction and diffusion determines the kinetics of non-equilibrium aggregation process.The formation of silver nanoclusters through non-equilibrium aggregation of silver atoms in solution was simulated by molecular dynamics as a model system to study the influence of the competition between attraction and diffusion on the aggregation process by varying concentration and temperature.It has been found that the aggregation time decreases monotonically with increasing concentration of silver atoms because of increasing attraction,while initially decreasing and then increasing with increasing temperature because of the competition between accelerated attractive motion and increasing diffusive motion of silver atoms.A mean field approximation was employed to develop a phenomenological model describing the mechanism of temperature dependence of aggregation time.
基金supported by National Natural Science Foundation of China (Grant No. 10671088)National Basic Research Program of China (973 Project) (Grant No. 2006CB805903)
文摘In this paper, we simply prove, in the framework of Liao, the hyperbolicity of C 1 -star invariant sets of C 1 -class differential systems on a closed manifold of dimension≤ 4, without using the C 1 -connecting lemma and even the ergodic closing lemma.
基金Acknowledgments This work was supported by the National Natural Science Foundation of China (Grant No. 10871033), "863" Program (No. 2007AA02Z208) and "973" Program (No. 2007CB71430c).
文摘Based on 1,3-propanediol production from batch fermentation of glycerol by Klebsiella pneurnoniae, a multistage dynamic system and its parameter identification are discussed in this paper. The batch fermentation process is divided into three stages exhibiting different dynamic behaviors and characteristics, from which a corresponding nonlinear multistage dynamic system is built. We then propose a parameter identification optimization model whose objective function is the average relative error. The model is solved by particle swarm optimization weighted by inertia, and the result shows that the relative error of our proposed model is 2-10%smaller than those of existing models.
基金supported by the National Natural Science Foundation of China (21073242)the Natural Science Foundation of Chongqing (cstc2011jjA00009)+1 种基金the Project of Science Technology Foundation of Chongqing Education Committee (KJ100507)the Research Fund of Chongqing University of Posts and Telecommunications (A2009-63,A2010-17)
文摘The nonradiative decay of a n-stacked pair of adenine molecules, one of which was excited by an ultrafast laser pulse, is studied by semiclassical dynamics simulations. This simulation investigation is focused on the effect of the formation of bonded excimer in stacked adenines on the mechanism of ultrafast decay. The simulation finds that the formation of the bond- ed excimer significantly lowers the energy gap between the LUMO and HOMO and consequently facilitates the deactivation of the electronically excited molecule. On the other hand, the formation of the chemical bond between two stacked adenines re- stricts the deformation vibration of the pyrimidine of the excited molecule due to the steric effect. This slows down the formation of the coupling between the HOMO and LUMO energy levels and therefore delays the deactivation process of the excited adenine molecule to the electronic ground state.