Comparative study on phase transition behaviors of fractional molecular field theory and random-site Ising model

Fractional molecular field theory(FMFT)is a phenomenological theory that describes phase transitions in crystals with randomly distributed components,such as the relaxor-ferroelectrics and spin glasses.In order to verify the feasibility of this theory,this paper fits it to the Monte Carlo simulations of specific heat and susceptibility versus temperature of two-dimensional(2D)random-site Ising model(2D-RSIM).The results indicate that the FMFT deviates from the 2D-RSIM significantly.The main reason for the deviation is that the 2D-RSIM is a typical system of component random distribution,where the real order parameter is spatially heterogeneous and has no symmetry of space translation,but the basic assumption of FMFT means that the parameter is spatially uniform and has symmetry of space translation.

Magnetic Properties and Molecular Field Analysis of (Ce,Nd)_2(Fe,Si,Mn)_(17) Compounds

The temperature dependent magnetization of the (Ce,Nd) 2(Fe,Si,Mn) 17 intermetallic compounds were measured and analyzed by molecular field theory (MFT). The relationship between T C and the intrasublattice coupling interactions was discussed. The two sublattice MFT model can well describe the temperature dependence of the magnetization for all the compounds investigated. Ce ion in (Ce,Nd) 2Fe 17 compounds does not simply dilute the magnetic structure, but is likely present in a mixed valence state. The substitution of Si for Fe strongly raises T C and the mean Fe moment remains unchanged for Ce 2(Si,Fe) 17 compounds, and the 3d exchange coupling constant J FF increases linearly. Mn decreases T C of Nd 2(Mn, Fe) 17 compound by reducing J FF .

Accurate treatments of electrostatics for computer simulations of biological systems: A brief survey of developments and existing problems

Modern computer simulations of biological systems often involve an explicit treatment of the complex interactions among a large number of molecules. While it is straightforward to compute the short-ranged Van der Waals interaction in classical molecular dynamics simulations, it has been a long-lasting issue to develop accurate methods for the longranged Coulomb interaction. In this short review, we discuss three types of methodologies for the accurate treatment of electrostatics in simulations of explicit molecules： truncation-type methods, Ewald-type methods, and mean-field-type methods. Throughout the discussion, we brief the formulations and developments of these methods, emphasize the intrinsic connections among the three types of methods, and focus on the existing problems which are often associated with the boundary conditions of electrostatics. This brief survey is summarized with a short perspective on future trends along the method developments and applications in the field of biological simulations.

2D-and 3D-QSBR Studies on the Relationship between Structure and Biodegradability of Phthalates

Nine phthalates were calculated at the B3LYP/6-311G＊＊ level using DFT method. The corresponding linear relationship equations （R2 were 0.853 and 0.936 respectively） for the biodegradation rate （Kb） and half-life time （h/2） of biodegradation were obtained with the structural parameters as theoretical descriptors. Furthermore, CoMFA method was also applied to establish 3D models which revealed the fields influencing these properties. The relationship between the properties and the structure was obtained. The correlation coefficients of the models were 0.992 and 0.999, respectively. Analyses of 2D and 3D models demonstrated that the molecular volume was an important factor affecting the biodegradability of these compounds.

Pressure-induced magnetic transition in Nd_(2)Fe_(14)B based on two-sublattice model

To analyze the magnetic properties of Nd_(2)Fe_(14)B compound under high pressure,an improved two-sublattice molecular field model coupled with equivalent stress field was applied to study the effect of pressure on magnetization,magnetostriction coefficient,susceptibility and Curie temperature.The calculation results show that the pressure has a stronger effect on the magnetization of Fe sublattice compared to that of Nd sublattice at varied temperatures when the external magnetic field is parallel to the alignment direction.Saturated magnetization,initial susceptibility and magnetic moment of Nd_(2)Fe_(14)B compound are found to decrease gradually with pressure increasing,and the Curie temperature of Nd_(2)Fe_(14)B decreases to about 298 K under an applied pressure of 1.15 GPa.The results suggest that the pressure-induced magnetic phase transition of Nd2Fe14B occurs under 1.15 GPa at room temperature.