河水酸化的物理-化学模拟

通过大比例尺研究发现,科拉北部的水已酸化,其表现为许多湖水的 pH 值下降(<5)。生态危险是化学侵蚀以及一些元素,如 Al,Mn,Zn,Ni,Cd 等,转化成毒性最大的离子形式。为了揭示河水中化学元素转化的所有离子形式,采用了物理-化学模拟实验方法。模拟结果与实验数据吻合较好。

Process Optimization of Cu-en/AP Composite Microspheres Preparation by Electrostatic Spray Method Based on ANSYS Simulation

To investigate the process optimizationof Cu-en/AP composite microspheres preparation via electrostatic spraying,and to reveal the effects of droplet properties and flow rate variations on the experimental results during the electrostatic spraying process,the prepared process parameters of Cu-en/AP composite microspheres by electrostatic spray method under the orthogonal experimental design simulated by ANSYS(Fluent).The influence of flow rate,solvent ratio,and solid mass on the experimental results is examined using a controlled variable method.The results indicate that under the conditions of a flow rate of 2.67×10^(-3)kg/s an acetone-to-deionized water ratio of 1.5∶1.0,and a solid mass of 200 mg,the theoretical particle size of the composite microspheres can reach e nanoscale.Droplet trajectories in the electric field remain stable without significant deviation.The simulation results show that particle diameter decreases with increasing flow rate,with the trend leveling off around a flow rate of 1×10^(-3)kg/s.As the solvent ratio increases(with higher acetone content),particle diameter initially decreases,reaching a minimum around a ratio of 1.5∶1.0 before gradually increasing.Increasing the solid mass also reduces the particle diameter,with a linear increase in diameter observed at around 220 mg.Cu-en/AP composite microspheres with nanoscale dimensions were confirmed under these conditions by the final SEM images.

Analysis of Physical and Chemical Characteristics and Influence Factors of UCG

Based on the UCG(underground coal gasification) theory, the “three zones” which are oxidization zone, reduction zone, and drying zone, were divided; physical and chemical properties of each zone were analyzed. Factors, such as temperature, rate of water pouring, quantity of air blast, thickness of coal seam, and the operation pressure were discussed. Among the influencing factors, the temperature is the most important one.

Density-functional-theory formulation of classical and quantum Hooke's law

A fundamental property of solid materials is their stress state. Stress state of a solid or thin film material has profound effects on its thermodynamic stability and physical and chemical properties. The classical mechanical stress （σ^M） originates from lat- tice strain （e）, following Hooke＇s law： σ^M=Cε, where C is elastic constant matrix. Recently, a new concept of quantum electronic stress （o-QE） is introduced to elucidate the extrinsic electronic effects on the stress state of solids and thin films, which follows a quantum analog of classical Hooke＇s law： ~QE=E（An）, where E is the deformation potential of electronic states and An is the variation of electron density. Here, we present mathematical derivation of both the classical and quantum Hooke＇s law from density functional theory. We further discuss the physical origin of quantum electronic stress, arising purely from electronic excitation and perturbation in the absence of lattice strain （g=0）, and its relation to the degeneracy pressure of electrons in solid and their interaction with the lattice.

Hydrogen bonding mediated ion pairs of some aprotic ionic liquids and their structural transition in aqueous solution

Ion pair speciation of ionic liquids(ILs) has an important effect on the physical and chemical properties of ILs and recognition of the structure of ion pairs in solution is essential. It has been reported that ion pairs of some ILs can be formed by hydrogen bonding interactions between cations and anions of them. Considering the fact that far-IR(FIR) spectroscopy is a powerful tool in indicating the intermolecular and intramolecular hydrogen bonding, in this work, this spectroscopic technique has been combined with molecular dynamic(MD) simulation and nuclear magnetic resonance hydrogen spectroscopy(~1H NMR) to investigate ion pairs of aprotic ILs [Bmim][NO_3], [BuPy][NO_3], [Pyr_(14)][NO_3], [PP_(14)][NO_3] and [Bu-choline][NO_3] in aqueous IL mixtures. The FIR spectra have been assigned with the aid of density functional theory(DFT) calculations, and the results are used to understand the effect of cationic nature on the structure of ion pairs. It is found that contact ion pairs formed in the neat aprotic ILs by hydrogen bonding interactions between cation and anion, were still maintained in aqueous solutions up to high water mole fraction(say 0.80 for [BuPy][NO3]). When water content was increased to a critical mole fraction of water(say 0.83 for [BuPy][NO3]), the contact ion pairs could be transformed into solvent-separated ion pairs due to the formation of the hydrogen bonding between ions and water. With the further dilution of the aqueous ILs solution, the solvent-separated ion pairs was finally turned into free cations and free anions(fully hydrated cations or anions). The concentrations of the ILs at which the contact ion pairs were transformed into solvent-separated ion pairs and solvent-separated ion pairs were transformed into free ions(fully hydrated ion) were dependent on the cationic structures. These information provides direct spectral evidence for ion pair structures of the aprotic ILs in aqueous solution. MD simulation and ~1H NMR results support the conclusion drawn from FIR spectra investigations.