Studies on the Structures and Hydrogen-bonding Interactions in Aqueous Glycine Solutions Using All-atom Molecular Dynamics Simulations and NMR Spectroscopy

All-atom molecular dynamics （MD） simulations and chemical shifts were used to study interactions and structures in the glycine-water system. Radial distribution functions and the hydrogen-bond network were applied in MD simulations. Aggregates in the aqueous glycine solution could be classified into different regions by analysis of the hydrogen-bonding network. Temperature-dependent NMR spectra and the viscosity of glycine in aqueous solutions were measured to compare with the results of MD simulations. The variation tendencies of the hydrogen atom chemical shifts and viscosity with concentration of glycine agree with the statistical results of hydrogen bonds in the MD simulations.

Corrosion and leaching behaviors of Sn-based alloy in simulated soil solutions

The corrosion and leaching behaviors of Sn-0.75Cu solders and joints in NaCl-Na2SO4 and NaCl-Na2SO4-Na2CO3 simulated soil solutions were investigated compared with those in NaCl solution, aiming to assess the potential risk from the electronic-waste disposed in soil. The leaching kinetics of Sn reveals that the leaching amount of Sn increases with increasing the time. The amount of Sn leached from the joint is the largest in NaCl solution.SO4^2- and CO3^2- inhibit the leaching of Sn from the joints, but accelerate that from the solders. Meanwhile, the corrosion layer of the joint in NaCl solution is more porous, and those immersed in NaCl-Na2SO4 and NaCl-Na2SO4-Na2CO3 solutions are compact. The XRD results indicate that the main corrosion products on the solders and joints surfaces are comprised of tin oxide, tin chloride and tin chloride hydroxide. The potentiodynamic polarization measurements for the solders were discussed in the simulated soil solutions.

Molecular Dynamics Study on Microstructure of Potassium Dihydrogen Phosphates Solution

Molecular dynamics simulations were carried out to study the internal energy and microstructure of potassium dihydrogen phosphates （KDP） solution at different temperatures. The water molecule was treated as a simple-point-charge model, while a seven-site model for the dihydrogen phosphate ion was adopted. The internal energy functions and the radial distribution functions of the solution were studied in detail. An unusually large local particle number density fluctuation was observed in the system at saturation temperature. It has been found that the specific heat of oversaturated solution is higher than that of unsaturated solution, which indicates the solution experiences a crystallization process below saturation temperature. The radial distribution function between the oxygen atom of water and the hydrogen atom of the dihydrogen phosphate ion shows a very strong hydrogen bond structure. There are strong interactions between potassium cation and oxygen atom of dihydrogen phosphate ion in KDP solution, and much more ion pairs were formed in saturated solution.

Corrosion behavior of AZ31 magnesium alloy in simulated acid rain solution

The corrosion mechanism of AZ31 magnesium alloy used as automobile components and the influence of the concentration of Cl- ion in simulated acid rain(SAR)were studied by electrochemical tests and SEM.The results show that pitting corrosion happens around the AlMn phases locating at the grain boundary.The corrosion of AZ31 magnesium alloy in SAR is controlled by the rate of anodic dissolution and hydrogen evolution,and the corrosion rate of AZ31 increases with increasing concentration of Cl- ion.However,the Cl- ion in SAR is not the main influencing factor inducing the pitting corrosion.

Electrochemical study on semiconductive properties of the passive film on rebar in concrete

The electrochemical behavior of metallic passive film on rebar in concrete is characterized by its semiconductive nature. The charge distribution at the interface between a semiconductor and an electrolyte is often determined by measuring the capacitance of the space-charge layer （Csc） as a function of the electrode potential （E）. When the space charge-layer serves as the depletion layer, the relation of Csc^-2 vs E resembles a Mott-Schottky plot （M-S plot）. The semiconductive properties of the passive film on rebar in concrete were analyzed with M-S plots to study the effect of chloride ions and mineral admixtures on rebar passive films. Some rebar electrodes were immersed in simulated concrete pore solutions, while others were embedded in concrete with/without mineral admixtures. In saturated Ca（OH）, solutions, the relation of Csc^-2-E of rebar electrodes shows linear MottSchottky relationship indicating that the passive film on rebar is a highly disordered n-type semiconductor, with donor density （ND） in the order of 10^26m^-3. After adding chloride ions （Cl wt%〈0.2%） in system solutions, the M-S plot slopes significantly decreased and ND increased, suggesting that chloride ion will cause passive film corrosion and breakdown. The M-S plots of the passive film on rebar electrodes embedded in concrete were similar to those immersed in simulated system solution. However, ND of those in concrete with mineral admixtures tended to be a little smaller, indicating that introducing proper quantity admixtures into concrete could make the rebar passive film have a thicker space-charge layer and therefore a thicker passive film layer.

Investigation of the solute transportation coupled with heat transfer and fluid flow during twin-roll strip casting process

Mathematical model of solute [C] distribution in twin-roll strip casting process has been setup successfully with Calcosoft for the first time. Simulation result shows that in the center of the molten steel pool between the two rolls there is a vortex flow, which is a solute enriched area. But the highest solute concentration position is at the solidification front of the columnar grain zone near the cooling roll surface. Another solute enriched position is in the back flow above the nip point. Combined with the formation mechanism of microstruoture in final as cast strip, analysis shows that solute enriched area is in the transitional area between columnar and equiaxed grain zone.

On Multi-Frequency Channel Interference Alignment of 3 Channels and 4 Users

This paper explores the multi-frequency independent channel interference alignment(MFC-IA) system of 3 channels and4 users,and single data stream transmit,i.e.(3×3,1)~4 system.We derive the analytic solution for(3×3,1)~4 MFC-IA system.Based on the analytic solution,an optimization problem is proposed aim at the optimal IA solution.Then based on such a math model,we propose a simulated annealing(SA) algorithm to search optimal IA solution.The simulation results show that the simulated annealing IA algorithm has a better sum rate performance than iterative maximize signal to interference plus noise ratio(Max-SINR) algorithm.This result can be extended to single data stream multi-antenna IA system with 3 antennas and4 users.

Comparison of corrosion mechanisms of 510L low alloy steel treated by ACS and EPS techniques under various service environments

The corrosion mechanism of 510L low alloy steel treated by acid-cleaned surface(ACS)and eco-pickled surface(EPS)techniques in three simulated solutions(S0:atmospheric environment;S1:soil environment;S2:industrial environment)and the influence of interaction between different corrosive anions on corrosion were investigated.The results show that the total corrosion rates of samples in three simulated solutions were in order of S2>S0>S1,which is simultaneously correlated with initial corrosion dissolution processes as well as after the formation of corrosion products.HCO3−will inhibit the initial corrosion owing to the formation of films,whereas HSO3−will accelerate the dissolutions of the matrix based on the synergistic action of HSO3−and Cl−.On the other hand,there is no significant difference in corrosion rates between the samples treated by ACS and EPS techniques.The EPS technique that is safe,reusable and environmentally friendly can be further widely used in future work.

Lattice Boltzmann model for simulation on leaching process of weathered elution-deposited rare earth ore

The lattice Boltzmann model with coupled chemical reaction was proposed to simulate the ion exchange process of rare earth leaching and verified by comparison with both empirical correlation of mass transfer coefficient and unreacted-core shrinking model. By simulation, the zonation phenomenon of leaching reagent in the leaching column was presented, and the breakthrough curve of leaching reagent was obtained. When t=50 s, there existed the saturated and exchange zones, and the leaching reagent concentration decreased gradually from 20 to 9.3 g/L. In accordance with the breakthrough curve, the breakthrough capacity of ion-type rare earth ore and the adsorbed ion concentration of leaching reagent were derived, the time of t=25 s was the breakthrough point of ammonium ion in leaching reagent and the breakthrough capacity of the rare earth ore was 125 g/L. Besides, the chemical kinetics parameters used for the solute transfer process of rare earth leaching were obtained by the simulation and then were used to determine the rate-limiting steps of rare earth leaching process.

BIFURCATIONS AND NEW EXACT TRAVELLING WAVE SOLUTIONS OF THE COUPLED NONLINEAR SCHRDINGER-KdV EQUATIONS

By using the method of dynamical system, the exact travelling wave solutions of the coupled nonlinear Schrdinger-KdV equations are studied. Based on this method, all phase portraits of the system in the parametric space are given. All possible bounded travelling wave solutions such as solitary wave solutions and periodic travelling wave solutions are obtained. With the aid of Maple software, the numerical simulations are conducted for solitary wave solutions and periodic travelling wave solutions to the coupled nonlinear Schrdinger-KdV equations. The results show that the presented findings improve the related previous conclusions.

碳酸物种和氯离子对生物磷灰石磷酸钙成核的影响

磷灰石是骨骼和牙齿等生物硬组织的主要无机成分,对脊椎动物至关重要.生物系统的体液中普遍存在碳酸物种和Cl^(-)离子,了解这些阴离子对生物磷灰石成核过程的影响有助于解释生物矿化的控制作用.理论研究表明,Ca-O配位数在CaP成核和CaP与添加剂的界面相互作用中是一个重要描述符.CaP团簇最外层的Ca^(2+)离子能够通过静电作用吸引碳酸物种和Cl^(-)离子,从而促进CaP相的形成.在碳酸物种和Cl^(-)离子存在的情况下,钙磷石(DCPD)可以转化为羟基磷灰石(HA).平衡氧同位素分馏和振动光谱分析结果表明,Cl^(-)离子掺杂的B型HA是最有可能的生物磷灰石.上述结果可以指导阴离子掺杂的具有生物功能的磷灰石材料的合成.

High corrosion resistance film on rebar by cerium modification

A cerium film was prepared on the surface of rebar by chemical conversion method to enhance its corrosion resistance.The film in the simulated concrete pore solution was measured by electrochemical method,transmission electron microscope(TEM)and X-ray photoelectron spectroscopy(XPS).The effect of temperature on film formation was studied,and the optimum temperature was determined at 35℃.The film produced by too high formation temperature has more defects,resulting in the lower corrosion resistance.The Ce film resistance increased with time evolution until 800 h,then decreased and stabilized.The Ce film layer has a double-layer film structure,the upper layer is an oxide of cerium,and the underlayer is an oxide of iron.Results revealed that after being immersed in the simulated concrete pore solution,the corrosion resistance of the Ce film was enhanced by self-densification.