Numerical Simulation and Dynamical Analysis for Low Salinity Water Lens in the Expansion Area of the Changjiang Diluted Water

The low salinity water lenses（LSWLes） in the expansion area of the Changjiang diluted water（CDW） exist in a certain period of time in some years. The impact of realistic river runoff, ocean currents and weather conditions need to be taken into account in the dynamical analysis of LSWL, which is in need of research. In this paper, the POM-σ-z model is used to set up the numerical model for the expansion of the CDW. Then LSWL in summer 1977 is simulated, and its dynamic mechanism driven by wind, tide, river runoff and the Taiwan Warm Current is also analyzed. The simulated results indicate that the isolated LSWL detaches itself from the CDW near the river mouth, and then moves towards the northeast region outside the Changjiang Estuary. Its maintaining period is from July 26 to August 11. Its formation and development is mainly driven by two factors. One is the strong southeasterly wind lasting for ten days. The other is the vertical tidal mixing during the transition from neap tide to spring tide.

Allosteric Mechanism of Calmodulin Revealed by Targeted Molecular Dynamics Simulation

Calmodulin （CAM） is involved in the regulation of a variety of cellular signaling pathways. To accomplish its physiological functions, CaM binds with Ca2＋ at its EF-hand Ca2＋ binding sites which induce the conformational switching of CaM. However, the molecular mechanism by which Ca2＋ binds with CaM and induces conformational switching is still obscure. Here we combine molecular dynamics with targeted molecular dynamics simulation and achieve the state-transition pathway of CaM. Our data show that Ca2＋ binding speeds up the conformational transition of CaM by weakening the interactions which stabilize the closed state. It spends about 6.5 ns and 5.25 ns for transition from closed state to open state for apo and holo CaM, respectively. Regarding the contribution of two EF-hands, our data indicate that the first EF-hand triggers the conformational transition and is followed by the second one. We determine that there are two interaction networks which contribute to stabilize the closed and open states, respectively.

Effects of Strain Rate,Temperature and Grain Size on the Mechanical Properties and Microstructure Evolutions of Polycrystalline Nickel Nanowires:A Molecular Dynamics Simulation

Through molecular dynamics（MD） simulation, the dependencies of temperature, grain size and strain rate on the mechanical properties were studied. The simulation results demonstrated that the strain rate from 0.05 to 2 ns–1 affected the Young＇s modulus of nickel nanowires slightly, whereas the yield stress increased. The Young＇s modulus decreased approximately linearly; however, the yield stress firstly increased and subsequently dropped as the temperature increased. The Young＇s modulus and yield stress increased as the mean grain size increased from 2.66 to 6.72 nm. Moreover, certain efforts have been made in the microstructure evolution with mechanical properties association under uniaxial tension. Certain phenomena such as the formation of twin structures, which were found in nanowires with larger grain size at higher strain rate and lower temperature, as well as the movement of grain boundaries and dislocation, were detected and discussed in detail. The results demonstrated that the plastic deformation was mainly accommodated by the motion of grain boundaries for smaller grain size. However, for larger grain size, the formations of stacking faults and twins were the main mechanisms of plastic deformation in the polycrystalline nickel nanowire.

Quantitative Method of the Structural Damage Identification of Gas Explosion Based on Case Study:The Shanxi “11. 23” Explosion Investigation

In order to present a retrospective analysis of exposition accidents using input data from investigation processes,data from a specific accident was examined,in which we analyzed possible involved gas species（ liquefied petroleum gas; nature gas） and computed their concentrations and distributions based on the interactions between the structures and the effects of the explosion. In this study,5 scenarios were created to analyze the impact effect. Moreover,a coupling algorithm was put into practice,with a practical outflow boundary and joint strength are applied. Finally,the damage effects of each scenario were simulated. Our experimental results showed significant differences in the 5 scenarios concerning the damage effects on the building structures. The results from scenario 3 agree with the accident characteristics,demonstrating the effectiveness of our proposed modeling method. Our proposed method reflects gas properties,species and the concentration and distribution,and the simulated results validates the root cause,process,and consequences of accidental explosions. Furthermore,this method describes the evolution process of explosions in different building structures. Significantly,our model demonstrates the quantatative explosion effect of factors like gas species,gas volumes,and distributions of gases on explosion results. In this study,a feasible,effective,and quantitative method for structure safety is defined,which is helpful to accelerate the development of safer site regulations.

An empirical description for the hinge-like mechanism in single-layer black phosphorus:The angle–angle cross interaction

The single-layer black phosphorus is characterized by its puckered configuration that pos- sesses the hinge-like behavior, which leads to the highly anisotropic in-plane Poisson＇s ratios and the negative out-of-plane Poisson＇s ratio. We demonstrate that the hinge-like mechanism can be described by the angle-angle cross interaction, which, combined with the bond stretching and angle bending interactions, is able to provide a good description for the mechanical properties of single-layer black phosphorus. We also propose a nonlinear angle-angle cross interaction, which follows the form of Stillinger-Weber potential and can be advantageous for molecular dynamics simulations of single-layer black phosphorus under large deformation.