Ab Initio and DFT Study of Magnesium Sulfate Contact Ion Pairs

The stuctures of contact ion pairs of magnesium sulfate were studied. The geometries of contact ion pairs of MgSO 4(H 2O) n (n =1-6) were optimized by using Hartree Fock (HF/6 31+G *, HF/6 311+G ** ) and density functional theory (DFT) (B3LYP/6 31+G *, B3LYP/6 311+G ** ) methods. The stable structures of monodentate, bidentate and tridentate contact ion pairs were obtained. The bidentate structure of contact ion pairs are the most stable compaired with the monodentate and tridentate ones for the same composition. The hydration enthalpies of contact ion pairs of MgSO 4 (H 2O) n (n =1-4) increase with their hydration numbers.

Nonlinear simulation of arch dam cracking with mixed finite element method

This paper proposes a new, simple and efficient method for nonlinear simulation of arch dam cracking from the construction period to the operation period, which takes into account the arch dam construction process and temperature loads. In the calculation mesh, the contact surface of pair nodes is located at places on the arch dam where cracking is possible. A new effective iterative method, the mixed finite element method for friction-contact problems, is improved and used for nonlinear simulation of the cracking process. The forces acting on the structure are divided into two parts： external forces and contact forces. The displacement of the structure is chosen as the basic variable and the nodal contact force in the possible contact region of the local coordinate system is chosen as the iterative variable, so that the nonlinear iterative process is only limited within the possible contact surface and is much more economical. This method was used to simulate the cracking process of the Shuanghe Arch Dam in Southwest China. In order to prove the validity and accuracy of this method and to study the effect of thermal stress on arch dam cracking, three schemes were designed for calculation. Numerical results agree with actual measured data, proving that it is feasible to use this method to simulate the entire process of nonlinear arch dam cracking.

Enhancing the process of CO_(2) reduction reaction by using CTAB to construct contact ion pair in Li-CO_(2) battery

Aprotic Li-CO_(2)batteries have attracted growing interest due to their high theoretical energy density and its ability to use green house gas CO_(2)for energy storage.However,the poor ability of activating CO_(2)in organic electrolyte often leads to the premature termination of CO_(2)reduction reaction(CO_(2)RR)directly.Here in this work,cetyl trimethyl ammonium bromide(CTAB)was introduced into a dimethyl sulfoxide(DMSO)based Li-CO_(2)battery for the first time to enhance the CO_(2)RR.Significantly improved electrochemical performances,including reduced discharge over-potential and increased discharge capacity,can be achieved with the addition of CTAB.Ab initio molecular dynamics(AIMD)simulations show that quaternary ammonium group CTA^(+) can accelerate CO_(2)reduction process by forming more stable contact ion pair(CIP)with CO_(2)^(–),reducing the energy barrier for CO_(2)RR,thus improving the CO_(2)reduction process.In addition,adding CTA^(+) is also favorable for the solution-phase growth of discharge products because of the improved migration ability of stable CTA^(+)-CO_(2)^(–) CIP in the electrolyte,which is beneficial for improving the utilization ratio of cathode.This work could facilitate the development of CO_(2)RR by providing a novel understanding of CO_(2)RR mechanism in organic system.

Extremal Problems Related to Gauss-John Position

In this paper, we consider the extremal problem of the ;p-norm： min{;p（TK）, o E TK C L, T E GL（n）}, where K, L are two convex bodies in Rn. Using the optimization theorem of John, we give necessary conditions for K to be in extremal position in terms of a decomposition of the identity. Fhrthermore, the weaker optimization problem, min{（lp（TK））p ： TK C B2n,TK Sn-1 ≠ O,T E GL（n）}, is also considered. As an application, the geometric distance between the unit ball B2n and a centrally symmetric convex body K is obtained.