Dispersion fuels,knowned for their excellent safety performance,are widely used in advanced reactors,such as hightemperature gas-cooled reactors.Compared with deterministic methods,the Monte Carlo method has more adva...Dispersion fuels,knowned for their excellent safety performance,are widely used in advanced reactors,such as hightemperature gas-cooled reactors.Compared with deterministic methods,the Monte Carlo method has more advantages in the geometric modeling of stochastic media.The explicit modeling method has high computational accuracy and high computational cost.The chord length sampling(CLS)method can improve computational efficiency by sampling the chord length during neutron transport using the matrix chord length?s probability density function.This study shows that the excluded-volume effect in realistic stochastic media can introduce certain deviations into the CLS.A chord length correction approach is proposed to obtain the chord length correction factor by developing the Particle code based on equivalent transmission probability.Through numerical analysis against reference solutions from explicit modeling in the RMC code,it was demonstrated that CLS with the proposed correction method provides good accuracy for addressing the excludedvolume effect in realistic infinite stochastic media.展开更多
We propose a pedestrian position update rule, which is added to a microscopic pedestrian model to avoid pedestrian overlap. In the rule, the step size of a pedestrian moving in a selected direction at each update is i...We propose a pedestrian position update rule, which is added to a microscopic pedestrian model to avoid pedestrian overlap. In the rule, the step size of a pedestrian moving in a selected direction at each update is in inverse proportion to the repulsive actions imposed by other pedestrians moving in a direction with an exponential rate. The positions of the pedestrians are then updated in each small time interval. In this way, a barrier between the pedestrians can be generated, and after updating their positions the pedestrians do not overlap with each other. The modified model is compared to the original model through a simulation of the evacuation process of pedestrians in a closed area. The simulation results indicate that the modified model is superior to the original model in several aspects.展开更多
The effect of dextran on the conformation （or secondary structure） and thermal stability of creatine kinase （CK） was studied using the far-ultraviolet （UV） circular dichroism （CD） spectra. The results showed t...The effect of dextran on the conformation （or secondary structure） and thermal stability of creatine kinase （CK） was studied using the far-ultraviolet （UV） circular dichroism （CD） spectra. The results showed that lower concentrations of dextran （less than 60 g/L） induced formation of the secondary CK structures. However, the secondary structure content of CK decreased when the dextran concentrations exceeded 60 g/L. Thermally induced transition curves were measured for CK in the presence of different concentrations of dextran by far-UV CD. The thermal transition curves were fitted to a two-state model by a nonlinear, least-squares method to obtain the transition temperature of the unfolding transition. An increase in the transition temperature was observed with the increase of the dextran concentration. These observations qualitatively accord with predictions of a previously proposed model for the effect of intermolecular excluded volume （macromolecular crowding） on protein stability and conformation. These findings imply that the effects of macromolecular crowding can have an important influence on our understanding of how protein folding occurs in vivo.展开更多
This work investigates the effects of the excluded volume and especially those of the chain stiffness on the structural and dynamical properties of a model polymer chain. The theoretical framework is the same as in th...This work investigates the effects of the excluded volume and especially those of the chain stiffness on the structural and dynamical properties of a model polymer chain. The theoretical framework is the same as in the recent works by Steinhauser et al., where a Rouse approach is adopted. Our model differs in that our chains have a finite average bending angle. As in the works by Steinhauser et al., Langevin dynamic simulations were performed without hydrodynamic interactions. Whereas this doesn＇t impact the static properties we obtain, it also allows us to compare our results on dynamic properties to those predicted by Rouse theory, where hydrodynamic interactions are also neglected. Our results show that the structural properties are very sensitive to the chain stiffness, whereas the dynamic scaling laws remain the same as those by Rouse theory, with the prefactor depending on the persistence length.展开更多
The viscosity behavior of polyvinylpyrrolidone(PVP)has been determined at 25℃ in mixed solvents comprising water/dimethylformamide(DMF)and water/methanol(MeOH).Analysis of the data has considered the PVP as being bot...The viscosity behavior of polyvinylpyrrolidone(PVP)has been determined at 25℃ in mixed solvents comprising water/dimethylformamide(DMF)and water/methanol(MeOH).Analysis of the data has considered the PVP as being both host and guest polymer in solution.The intrinsic viscosity of PVP in DMF is higher than in water and in MeOH,but also increases in a mixed solvent with high water content because of the effect of polymer-solvent interactions.It was also found that the intrinsic viscosity of PVP at finite concentration,[η_(pvp)]_c decreases with an increase in the concentration of PVP in solution.The viscosity behavior of PVP in a mixed solvent is affected by the concentration-dependent intermolecular excluded volume effect,which can be quantitatively expressed by the parameter,b_Y,which reflects the shrinkage of PVP chain coils,resulting in a decrease of[η_(pvp)]_c.The effect of temperature on the viscosity behavior of PVP in MeOH shows that the interaction parameter increases up to a maximum value,and then decreases after a certain temperature.展开更多
A theoretical model for the translocation process of biomacromolecule is developed based on the self-consistent field theory （SCFT）, where the biomacromolecule is regarded as a self-avoiding polymer chain actuated b...A theoretical model for the translocation process of biomacromolecule is developed based on the self-consistent field theory （SCFT）, where the biomacromolecule is regarded as a self-avoiding polymer chain actuated by the external potential. In this theoretical model, the external potential, the Coulomb electrostatic potential of the charged ions （the electrolyte effect）, and the attractive interaction between the polymer and the nanopore （the excluded volume effect） are all considered, which have effects on the free energy landscape and conformation entropy during the translocation stage. The result shows that the entropy barrier of the polymer in the solution with high valence electrolyte is much larger than that with low valence electrolyte under the same condition, leading to that the translocation time of the DNA molecules in the solution increases when the valence electrolyte increases. In addition, the attractive interaction between the polymer and the nanopore increases the free energy of the polymer, which means that the probability of the translocation through the nanopore increases. The average translocation time decreases when the excluded volume effect parameter increases. The electrolyte effect can prolong the average translocation time. The simulation results agree well with the available experimental results.展开更多
文摘Dispersion fuels,knowned for their excellent safety performance,are widely used in advanced reactors,such as hightemperature gas-cooled reactors.Compared with deterministic methods,the Monte Carlo method has more advantages in the geometric modeling of stochastic media.The explicit modeling method has high computational accuracy and high computational cost.The chord length sampling(CLS)method can improve computational efficiency by sampling the chord length during neutron transport using the matrix chord length?s probability density function.This study shows that the excluded-volume effect in realistic stochastic media can introduce certain deviations into the CLS.A chord length correction approach is proposed to obtain the chord length correction factor by developing the Particle code based on equivalent transmission probability.Through numerical analysis against reference solutions from explicit modeling in the RMC code,it was demonstrated that CLS with the proposed correction method provides good accuracy for addressing the excludedvolume effect in realistic infinite stochastic media.
基金Project supported by the National Natural Science Foundation of China(Grant No.71001047)the Natural Science Foundation of Inner Mongolia,China(Grant No.2010BS1001)the Program of Higher-Level Talents of Inner Mongolia University,China(Grant No.Z20090113)
文摘We propose a pedestrian position update rule, which is added to a microscopic pedestrian model to avoid pedestrian overlap. In the rule, the step size of a pedestrian moving in a selected direction at each update is in inverse proportion to the repulsive actions imposed by other pedestrians moving in a direction with an exponential rate. The positions of the pedestrians are then updated in each small time interval. In this way, a barrier between the pedestrians can be generated, and after updating their positions the pedestrians do not overlap with each other. The modified model is compared to the original model through a simulation of the evacuation process of pedestrians in a closed area. The simulation results indicate that the modified model is superior to the original model in several aspects.
基金the Scientific Research Foundation for the Returned Overseas Chinese Scholars, the Ministry of Education, China
文摘The effect of dextran on the conformation （or secondary structure） and thermal stability of creatine kinase （CK） was studied using the far-ultraviolet （UV） circular dichroism （CD） spectra. The results showed that lower concentrations of dextran （less than 60 g/L） induced formation of the secondary CK structures. However, the secondary structure content of CK decreased when the dextran concentrations exceeded 60 g/L. Thermally induced transition curves were measured for CK in the presence of different concentrations of dextran by far-UV CD. The thermal transition curves were fitted to a two-state model by a nonlinear, least-squares method to obtain the transition temperature of the unfolding transition. An increase in the transition temperature was observed with the increase of the dextran concentration. These observations qualitatively accord with predictions of a previously proposed model for the effect of intermolecular excluded volume （macromolecular crowding） on protein stability and conformation. These findings imply that the effects of macromolecular crowding can have an important influence on our understanding of how protein folding occurs in vivo.
基金financially supported by the National Natural Science Foundation of China(No.10572056)
文摘This work investigates the effects of the excluded volume and especially those of the chain stiffness on the structural and dynamical properties of a model polymer chain. The theoretical framework is the same as in the recent works by Steinhauser et al., where a Rouse approach is adopted. Our model differs in that our chains have a finite average bending angle. As in the works by Steinhauser et al., Langevin dynamic simulations were performed without hydrodynamic interactions. Whereas this doesn＇t impact the static properties we obtain, it also allows us to compare our results on dynamic properties to those predicted by Rouse theory, where hydrodynamic interactions are also neglected. Our results show that the structural properties are very sensitive to the chain stiffness, whereas the dynamic scaling laws remain the same as those by Rouse theory, with the prefactor depending on the persistence length.
文摘The viscosity behavior of polyvinylpyrrolidone(PVP)has been determined at 25℃ in mixed solvents comprising water/dimethylformamide(DMF)and water/methanol(MeOH).Analysis of the data has considered the PVP as being both host and guest polymer in solution.The intrinsic viscosity of PVP in DMF is higher than in water and in MeOH,but also increases in a mixed solvent with high water content because of the effect of polymer-solvent interactions.It was also found that the intrinsic viscosity of PVP at finite concentration,[η_(pvp)]_c decreases with an increase in the concentration of PVP in solution.The viscosity behavior of PVP in a mixed solvent is affected by the concentration-dependent intermolecular excluded volume effect,which can be quantitatively expressed by the parameter,b_Y,which reflects the shrinkage of PVP chain coils,resulting in a decrease of[η_(pvp)]_c.The effect of temperature on the viscosity behavior of PVP in MeOH shows that the interaction parameter increases up to a maximum value,and then decreases after a certain temperature.
基金supported by the National Natural Science Foundation of China(No.51375090)
文摘A theoretical model for the translocation process of biomacromolecule is developed based on the self-consistent field theory （SCFT）, where the biomacromolecule is regarded as a self-avoiding polymer chain actuated by the external potential. In this theoretical model, the external potential, the Coulomb electrostatic potential of the charged ions （the electrolyte effect）, and the attractive interaction between the polymer and the nanopore （the excluded volume effect） are all considered, which have effects on the free energy landscape and conformation entropy during the translocation stage. The result shows that the entropy barrier of the polymer in the solution with high valence electrolyte is much larger than that with low valence electrolyte under the same condition, leading to that the translocation time of the DNA molecules in the solution increases when the valence electrolyte increases. In addition, the attractive interaction between the polymer and the nanopore increases the free energy of the polymer, which means that the probability of the translocation through the nanopore increases. The average translocation time decreases when the excluded volume effect parameter increases. The electrolyte effect can prolong the average translocation time. The simulation results agree well with the available experimental results.
