A parabolic-bistable potential system driven by colored noise is studied. The exact analytical expressions of the stationary probability distribution (SPD) and the moments of the system are derived. Furthermore, the m...A parabolic-bistable potential system driven by colored noise is studied. The exact analytical expressions of the stationary probability distribution (SPD) and the moments of the system are derived. Furthermore, the mean first-passage time is calculated by the use of two approximate methods, respectively. It is found that (i) the double peaks of SPD are rubbed-down into a flat single peak with the increasing of noise intensity; (ii) a minimum occurs on the curve of the second-order moment of the system vs. noise intensity at the point ; (iii) the results obtained by our approximate approach are in good agreement with the numerical calculations for either small or large correlation time , while the conventional steepest descent approximation leads to poor results.展开更多
This paper interprets the connotation,denotation and the symbolic meaning of SEVEN from the perspective of semiotics.The number SEVEN means samsara,destiny,reincarnation,the ending and a brand new beginning,satisfacti...This paper interprets the connotation,denotation and the symbolic meaning of SEVEN from the perspective of semiotics.The number SEVEN means samsara,destiny,reincarnation,the ending and a brand new beginning,satisfaction after a lot of suffering in the East.While,in the West,besides these,it refers to the magic and holy power of the God,mystery,completeness and perfection,occult,happiness and luck.展开更多
In this paper we suggested a natural interpretation of the de Broglie-Bohm quantum potential, as the energy due to the oscillating electromagnetic field (virtual photon) coupled with moving charged particle. Generaliz...In this paper we suggested a natural interpretation of the de Broglie-Bohm quantum potential, as the energy due to the oscillating electromagnetic field (virtual photon) coupled with moving charged particle. Generalization of the Schrödinger equation is obtained. The wave function is shown to be the eigenfunction of the Sturm-Liouville problem in which we expand virtual photon to include it implicitly into consideration. It is shown that the non-locality of quantum mechanics is related only with virtual photon. As an example, the zero-energy of harmonic oscillator is obtained from classical equations.展开更多
A combination of the iterative perturbation theory (ITP) of the dynamical mean field theory (DMFT) and coherentpotential approximation (CPA) is generalized to the double exchange model with orbital degeneracy. T...A combination of the iterative perturbation theory (ITP) of the dynamical mean field theory (DMFT) and coherentpotential approximation (CPA) is generalized to the double exchange model with orbital degeneracy. The Hubbard interaction and the off-diagonal components for the hopping matrix tij^mn(m ≠ n) are considered in our calculation of spectrum and optical conductivity. The numerical results show that the effects of the non-diagonal hopping matrix elements are important.展开更多
We used a combined quantum mechanics and molecular mechanics (QM/MM) method to investigate the solvent effects and potential of mean force of the CH3F+CN- reaction in water. Comparing to gas phase, the water soluti...We used a combined quantum mechanics and molecular mechanics (QM/MM) method to investigate the solvent effects and potential of mean force of the CH3F+CN- reaction in water. Comparing to gas phase, the water solution substantially affects the structures of the stationary points along the reaction path. We quantitatively obtained the solvent effects' contributions to the reaction: 1.7 kcal/mol to the activation barrier and -26.0 kcal/mol to the reaction free energy. The potential mean of force calculated with the density functional theory/MM theory has a barrier height at 19.7 kcal/mol, consistent with the experimental result at 23.0 kcal/mol; the calculated reaction free energy at -43.5 kcal/mol is also consistent with the one estimated based on the gas-phase data at -39.7 kcal/mol.展开更多
A statistical mechanics method is proposed for calculation of potential ofmean force (PMF). In the case of solvophobic or solvophilic macroparticles immersed in solvent bathof soft sphere or Lennard-Jones particles, p...A statistical mechanics method is proposed for calculation of potential ofmean force (PMF). In the case of solvophobic or solvophilic macroparticles immersed in solvent bathof soft sphere or Lennard-Jones particles, prediction accuracy for the PMF and MF from the simplestimplementation of the proposed method, where hypernetted chain approximation is adopted forcorrelation of the macroparticle-macroparticle at infinitely dilute limit, is comparable to that ofa recent more sophisticated approach based on mixture Ornstein—Zernike integral equation / bridgefunction from fundamental measure functional. Adaptation of the present method for general complexQuids is discussed, and method for improving the accuracy is suggested. Differences and relativemerits of the present recipe compared with that based on potential distribution theory is discussed.展开更多
Two-state folding and down-hill folding are two kinds of protein folding dynamics for small single domain proteins.Here we apply molecular dynamics(MD)simulation to the two-state protein GB1 and down-hill folding prot...Two-state folding and down-hill folding are two kinds of protein folding dynamics for small single domain proteins.Here we apply molecular dynamics(MD)simulation to the two-state protein GB1 and down-hill folding protein gpW to reveal the relationship of their free energy landscape and folding/unfolding dynamics.Results from the steered MD simulations show that gpW is much less mechanical resistant than GB1,and the unfolding process of gpW has more variability than that of GB1 according to their force-extension curves.The potential of mean force(PMF)of GB1 and gpW obtained by the umbrella sampling simulations shows apparent difference:PMF of GB1 along the coordinate of extension exhibits a kink transition point where the slope of PMF drops suddenly,while PMF of gpW increases with extension smoothly,which are consistent with two-state folding dynamics of GB1 and downhill folding dynamics of gpW,respectively.Our results provide insight to understand the fundamental mechanism of different folding dynamics of twostate proteins and downhill folding proteins.展开更多
The K<SUP>?</SUP> nucleus differential elastic scattering cross section for <SUP>12</SUP>C and <SUP>40</SUP>Ca at is calculated with three momentum-dependent optical potential mode...The K<SUP>?</SUP> nucleus differential elastic scattering cross section for <SUP>12</SUP>C and <SUP>40</SUP>Ca at is calculated with three momentum-dependent optical potential models, which are density-dependent, relativistic mean field, and hybrid model, respectively. It is found that the forms of momentum-dependent optical potential models proposed by us are reasonable and gain success in the calculations and the momentum-dependent hybrid model is the best model for the K<SUP>?</SUP> nucleus elastic scattering.展开更多
A recently proposed universal calculational recipe for solvent-mediated potential is applied to calculate excess potential of mean force between two large Lennard-Jones (LJ) or hard core attractive Yukawa particles im...A recently proposed universal calculational recipe for solvent-mediated potential is applied to calculate excess potential of mean force between two large Lennard-Jones (LJ) or hard core attractive Yukawa particles immersed in small LJ solvent bath at supercritical state. Comparison between the present prediction with a hypernetted chain approximation adopted for solute-solute correlation at infinitely dilute limit and existing simulation data shows high accuracy for the region with large separation, and qualitative reliability for the solute particle contact region. The calculational simplicity of the present recipe allows for a detailed investigation on the effect of the solute-solvent and solvent-solvent interaction details on the excess potential of mean force. The resultant conclusion is that gathering of solvent particles near a solute particle leads to repulsive excess PMF, while depletion of solvent particles away from the solute particle leads to attractive excess PMF, and minor change of the solvent-solvent interaction range has large influence on the excess PMF.展开更多
A systematic study of the Hugoniot equation of state, phase transition, and the other thermodynamic properties including the Hugoniot temperature, the electronic and ionic heat capacities, and the Gruneisen parameter ...A systematic study of the Hugoniot equation of state, phase transition, and the other thermodynamic properties including the Hugoniot temperature, the electronic and ionic heat capacities, and the Gruneisen parameter for shockcompressed BeO, has been carried out by calculating the total free energy. The method of calculations combines first-principles treatment for 0 K and finite-T electronic contribution and the mean-field-potential approach for the vibrational contribution of the lattice ion to the total energy. Our calculated Hugoniot is in good agreement with the experimental data.展开更多
Using subdivision potential approach and mean-field theory for a ferromagnetic cluster, we obtained nanothermodynamic properties for a ferromagnetic nanocluster in the presence and also the absence of the magnetic fie...Using subdivision potential approach and mean-field theory for a ferromagnetic cluster, we obtained nanothermodynamic properties for a ferromagnetic nanocluster in the presence and also the absence of the magnetic field. The subdivision potential and the magnetic field both makes Gibbs and Helmholtz free energies of the ferromagnetic nanocluster stand at a lower level compared to those of the ferromagnetic cluster. Our main conclusion is that the presence of the magnetic field leads to decrease in the amount of specific heat capacity for the ferromagnetic cluster. On the other hand, this effect leads to increase in the amount of specific heat capacity for the ferromagnetic nanocluster.展开更多
The scientific evaluation of arable land remediation potential can be used to formulate remediation policies based on local conditions. This study took arable land resources in Tongxu County, China as the research obj...The scientific evaluation of arable land remediation potential can be used to formulate remediation policies based on local conditions. This study took arable land resources in Tongxu County, China as the research object and administrative villages as the evaluation unit, constructed an evaluation index system by integrating three aspects—quantity, quality and ecology. Based on the evaluation of arable land remediation potential, the K-means++ spatial clustering algorithm combined with elbow method is used to divide the remediation partition and give the remediation strategy. The results showed that: 1) the evaluation index system of arable land improvement potential, which integrated “quantity-quality-ecology”, was more systematic in analyzing the potential of arable land improvement than the previous single target evaluation index, and explored its internal linkage. 2) There are some spatial differences in the quantitative, qualitative and ecological potentials in Tongxu County, with the quantitative potential being higher in Changzhi Township, the intersection of Lizhuang Township and the southern part of Yuhuangmiao Township, the qualitative potential being more evenly distributed, and the ecological potential being higher around Chengguan Township. 3) Through K-means++ clustering algorithm combined with elbow method, Tongxu County was divided into five subzones: quality improvement zone, intensive improvement zone, quantity improvement zone, comprehensive improvement zone and health improvement zone, among which the highest percentage of quality improvement zone and the lowest percentage of comprehensive improvement zone were 49.2% and 1.5% respectively, and differentiated remediation strategies were provided by research for each sub-district to promote high quality of arable land.展开更多
文摘A parabolic-bistable potential system driven by colored noise is studied. The exact analytical expressions of the stationary probability distribution (SPD) and the moments of the system are derived. Furthermore, the mean first-passage time is calculated by the use of two approximate methods, respectively. It is found that (i) the double peaks of SPD are rubbed-down into a flat single peak with the increasing of noise intensity; (ii) a minimum occurs on the curve of the second-order moment of the system vs. noise intensity at the point ; (iii) the results obtained by our approximate approach are in good agreement with the numerical calculations for either small or large correlation time , while the conventional steepest descent approximation leads to poor results.
文摘This paper interprets the connotation,denotation and the symbolic meaning of SEVEN from the perspective of semiotics.The number SEVEN means samsara,destiny,reincarnation,the ending and a brand new beginning,satisfaction after a lot of suffering in the East.While,in the West,besides these,it refers to the magic and holy power of the God,mystery,completeness and perfection,occult,happiness and luck.
文摘In this paper we suggested a natural interpretation of the de Broglie-Bohm quantum potential, as the energy due to the oscillating electromagnetic field (virtual photon) coupled with moving charged particle. Generalization of the Schrödinger equation is obtained. The wave function is shown to be the eigenfunction of the Sturm-Liouville problem in which we expand virtual photon to include it implicitly into consideration. It is shown that the non-locality of quantum mechanics is related only with virtual photon. As an example, the zero-energy of harmonic oscillator is obtained from classical equations.
基金Project supported by the National Natural Science Foundation of China (Grant No 60476047)the Natural Science Foundation of Henan Province, China (Grant No 0411011700)
文摘A combination of the iterative perturbation theory (ITP) of the dynamical mean field theory (DMFT) and coherentpotential approximation (CPA) is generalized to the double exchange model with orbital degeneracy. The Hubbard interaction and the off-diagonal components for the hopping matrix tij^mn(m ≠ n) are considered in our calculation of spectrum and optical conductivity. The numerical results show that the effects of the non-diagonal hopping matrix elements are important.
基金Project supported by the National Natural Science Foundation of China(Grant No.11774206)Taishan Scholarship Fund from Shandong Province,China
文摘We used a combined quantum mechanics and molecular mechanics (QM/MM) method to investigate the solvent effects and potential of mean force of the CH3F+CN- reaction in water. Comparing to gas phase, the water solution substantially affects the structures of the stationary points along the reaction path. We quantitatively obtained the solvent effects' contributions to the reaction: 1.7 kcal/mol to the activation barrier and -26.0 kcal/mol to the reaction free energy. The potential mean of force calculated with the density functional theory/MM theory has a barrier height at 19.7 kcal/mol, consistent with the experimental result at 23.0 kcal/mol; the calculated reaction free energy at -43.5 kcal/mol is also consistent with the one estimated based on the gas-phase data at -39.7 kcal/mol.
文摘A statistical mechanics method is proposed for calculation of potential ofmean force (PMF). In the case of solvophobic or solvophilic macroparticles immersed in solvent bathof soft sphere or Lennard-Jones particles, prediction accuracy for the PMF and MF from the simplestimplementation of the proposed method, where hypernetted chain approximation is adopted forcorrelation of the macroparticle-macroparticle at infinitely dilute limit, is comparable to that ofa recent more sophisticated approach based on mixture Ornstein—Zernike integral equation / bridgefunction from fundamental measure functional. Adaptation of the present method for general complexQuids is discussed, and method for improving the accuracy is suggested. Differences and relativemerits of the present recipe compared with that based on potential distribution theory is discussed.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11874309,11474237,and 11574310)the 111 Project,China(Grant No.B16029).
文摘Two-state folding and down-hill folding are two kinds of protein folding dynamics for small single domain proteins.Here we apply molecular dynamics(MD)simulation to the two-state protein GB1 and down-hill folding protein gpW to reveal the relationship of their free energy landscape and folding/unfolding dynamics.Results from the steered MD simulations show that gpW is much less mechanical resistant than GB1,and the unfolding process of gpW has more variability than that of GB1 according to their force-extension curves.The potential of mean force(PMF)of GB1 and gpW obtained by the umbrella sampling simulations shows apparent difference:PMF of GB1 along the coordinate of extension exhibits a kink transition point where the slope of PMF drops suddenly,while PMF of gpW increases with extension smoothly,which are consistent with two-state folding dynamics of GB1 and downhill folding dynamics of gpW,respectively.Our results provide insight to understand the fundamental mechanism of different folding dynamics of twostate proteins and downhill folding proteins.
文摘The K<SUP>?</SUP> nucleus differential elastic scattering cross section for <SUP>12</SUP>C and <SUP>40</SUP>Ca at is calculated with three momentum-dependent optical potential models, which are density-dependent, relativistic mean field, and hybrid model, respectively. It is found that the forms of momentum-dependent optical potential models proposed by us are reasonable and gain success in the calculations and the momentum-dependent hybrid model is the best model for the K<SUP>?</SUP> nucleus elastic scattering.
文摘A recently proposed universal calculational recipe for solvent-mediated potential is applied to calculate excess potential of mean force between two large Lennard-Jones (LJ) or hard core attractive Yukawa particles immersed in small LJ solvent bath at supercritical state. Comparison between the present prediction with a hypernetted chain approximation adopted for solute-solute correlation at infinitely dilute limit and existing simulation data shows high accuracy for the region with large separation, and qualitative reliability for the solute particle contact region. The calculational simplicity of the present recipe allows for a detailed investigation on the effect of the solute-solvent and solvent-solvent interaction details on the excess potential of mean force. The resultant conclusion is that gathering of solvent particles near a solute particle leads to repulsive excess PMF, while depletion of solvent particles away from the solute particle leads to attractive excess PMF, and minor change of the solvent-solvent interaction range has large influence on the excess PMF.
基金Project supported in part by the National Natural Science Foundation of China (Grant Nos 10544004 and 10604010)
文摘A systematic study of the Hugoniot equation of state, phase transition, and the other thermodynamic properties including the Hugoniot temperature, the electronic and ionic heat capacities, and the Gruneisen parameter for shockcompressed BeO, has been carried out by calculating the total free energy. The method of calculations combines first-principles treatment for 0 K and finite-T electronic contribution and the mean-field-potential approach for the vibrational contribution of the lattice ion to the total energy. Our calculated Hugoniot is in good agreement with the experimental data.
文摘Using subdivision potential approach and mean-field theory for a ferromagnetic cluster, we obtained nanothermodynamic properties for a ferromagnetic nanocluster in the presence and also the absence of the magnetic field. The subdivision potential and the magnetic field both makes Gibbs and Helmholtz free energies of the ferromagnetic nanocluster stand at a lower level compared to those of the ferromagnetic cluster. Our main conclusion is that the presence of the magnetic field leads to decrease in the amount of specific heat capacity for the ferromagnetic cluster. On the other hand, this effect leads to increase in the amount of specific heat capacity for the ferromagnetic nanocluster.
文摘The scientific evaluation of arable land remediation potential can be used to formulate remediation policies based on local conditions. This study took arable land resources in Tongxu County, China as the research object and administrative villages as the evaluation unit, constructed an evaluation index system by integrating three aspects—quantity, quality and ecology. Based on the evaluation of arable land remediation potential, the K-means++ spatial clustering algorithm combined with elbow method is used to divide the remediation partition and give the remediation strategy. The results showed that: 1) the evaluation index system of arable land improvement potential, which integrated “quantity-quality-ecology”, was more systematic in analyzing the potential of arable land improvement than the previous single target evaluation index, and explored its internal linkage. 2) There are some spatial differences in the quantitative, qualitative and ecological potentials in Tongxu County, with the quantitative potential being higher in Changzhi Township, the intersection of Lizhuang Township and the southern part of Yuhuangmiao Township, the qualitative potential being more evenly distributed, and the ecological potential being higher around Chengguan Township. 3) Through K-means++ clustering algorithm combined with elbow method, Tongxu County was divided into five subzones: quality improvement zone, intensive improvement zone, quantity improvement zone, comprehensive improvement zone and health improvement zone, among which the highest percentage of quality improvement zone and the lowest percentage of comprehensive improvement zone were 49.2% and 1.5% respectively, and differentiated remediation strategies were provided by research for each sub-district to promote high quality of arable land.