Real-Space Interpretation of Interatomic Charge Transfer and Electron Exchange Effects by Combining Static and Kinetic Potentials and Associated Vector Fields

Intricate behavior of one-electron potentials from the Euler equation for electron density and corresponding gradient force fields in crystals was studied. Bosonic and fermionic quantum potentials were utilized in bonding analysis as descriptors of the localization of electrons and electron pairs. Channels of locally enhanced kinetic potential and the corresponding saddle Lagrange points were found between chemically bonded atoms linked by the bond paths. Superposition of electrostatic φ_es (r) and kinetic φ_k (r) potentials and electron density ρ(r) allowed partitioning any molecules and crystals into atomic ρ- and potential-based φ-basins; the φ_k-basins explicitly account for electron exchange effect, which is missed for φ_es-ones. Phenomena of interatomic charge transfer and related electron exchange were explained in terms of space gaps between ρ- and φ-zero-flux surfaces. The gap between φ_es- and ρ-basins represents the charge transfer, while the gap between φ_k- and ρ-basins is proposed to be a real-space manifestation of sharing the transferred electrons. The position of φ_k-boundary between φ_es- and ρ-ones within an electron occupier atom determines the extent of electron sharing. The stronger an H‧‧‧O hydrogen bond is, the deeper hydrogen atom’s φ_k-basin penetrates oxygen atom’s ρ-basin. For covalent bonds, a φ_k-boundary closely approaches a φ_es-one indicating almost complete sharing the transferred electrons, while for ionic bonds, the same region corresponds to electron pairing within the ρ-basin of an electron occupier atom.

Removal of Zn(II) By Magnetic Composite Adsorbent: Synthesis, Performance, And Mechanism

In this study, L-methionine and nano-Fe3O4 were encapsulated and cured on sodium alginate by the ionic cross-linking method to form magnetic composite gel spheres (SML). The influence of adsorbent dosages, pH, reaction time, and initial ion concentration on the ability of the gel spheres to adsorb Zn(II) was investigated. The experimental results indicated that under the optimum conditions, the maximum amount of Zn(II) adsorbed by the adsorbent gel spheres reached 86.84 mgˑg-1. The experimental results of adsorption indicate that the reaction process of this adsorbent fits well with the Langmuir and pseudo-second-order kinetic models and is a heat absorption reaction. The results of the adsorption investigation of the coexistence system showed that the adsorbent would preferentially adsorb Pb(II), and the adsorption efficiency of Zn(II) decreased when the concentration of interfering ions increased. The structure of this adsorbent and the adsorption mechanism were investigated by Fourier transform infrared spectrometer, thermal gravimetric analyzer, vibrating sample magnetometer, scanning electron microscope, Brunner-Emmet-Teller measurements, and X-ray photoelectron spectroscopy. The results show that this magnetic composite adsorbent is a mesoporous material with superior adsorption performance, and the amino and carboxyl groups on it react with Zn(II) via ligand chelation; the ion exchange effect of Ca(II) also plays a role. The desorption-adsorption experiments of the adsorbent indicated that the adsorption amount of Zn(II) was maintained at a higher level after several cycles, and the loss of Fe was approximately 0.2%. In summary, SML is an ideal adsorbent for environmental protection.

Deuterium Isotope Effects on Acid-Base Equilibrium of Organic Compounds

Deuterium isotope effects on acid–base equilibrium have been investigated using a combined path integral and free-energy perturbation simulation method. To understand the origin of the linear free-energy relationship of ΔpKa=pKaD2O−pKaH2O versus pKaH2O, we examined two theoretical models for computing the deuterium isotope effects. In Model 1, only the intrinsic isotope exchange effect of the acid itself in water was included by replacing the titratable protons with deuterons. Here, the dominant contribution is due to the difference in zero-point energy between the two isotopologues. In Model 2, the medium isotope effects are considered, in which the free energy change as a result of replacing H2O by D2O in solute–solvent hydrogen-bonding complexes is determined. Although the average ΔpKa change from Model 1 was found to be in reasonable agreement with the experimental average result, the pKaH2O dependence of the solvent isotope effects is absent. A linear free-energy relationship is obtained by including the medium effect in Model 2, and the main factor is due to solvent isotope effects in the anion–water complexes. The present study highlights the significant roles of both the intrinsic isotope exchange effect and the medium solvent isotope effect.

Numerical analysis of heat transfer enhancement in pulsating flow pipes

In this paper, a rectangular flow runner is used as the research object to study the influence of adding a spoiler on the wall of the flow runner on its heat transfer characteristics and flow characteristics. Using the finite element method to analyse the influence of different spoiler’s structures and parameters of the spoilers on the heat transfer characteristics and flow characteristics of the flow runner, the study found that: by the comparison of the smooth flow runner and the rectangular spoiler flow runner, the comprehensive heat exchange effect of the spoiler runner is the best when the arc is arranged in the flow runner, and the accumulation effect of impurities in the runner is the slowest.

Research on Heat Exchange Law and Structural Design Optimization of Deep Buried Pipe Energy Piles

A deeply buried pipe energy pile (DBP-EP) combines the advantages of a ground source heat pump (GSHP) and an inside buried pipe energy pile (IBP-EP) and is an efficient, clean, and energy-saving technology. Based on field tests and numerical simulations, this paper explores the temperature distribution and heat exchange effects of DBP-EP under different influencing factors. The results show that when the pile-to-well ratio is approximately 0.3–0.4, the heat exchange of the energy pile obtains the best benefit; the inlet water temperature is the most significant factor affecting the heat exchange effect of the energy pile, and when combined with a reasonable pile-to-well ratio, the energy pile obtains the best heat exchange effect; the flow rate has a significant impact on the heat exchange effect of the energy pile, but needs to be set reasonably according to the pile-to-well ratio; the influence of inlet water temperature, well depth, flow rate, and pile length on the heat exchange efficiency of the energy pile is gradually weakened. The research results of this paper provide a theoretical basis for the structural design optimization of DBP-EP and promote the popularization and application of energy pile technology.

Exploring the conservativeness of deuterated water as the artificial tracer for hydrogeological tests

Deuterated water has been applied in hydrogeological tracer tests in recent years. However, there is a contradiction about the conservativeness of artificial deuterium (D/2H). In this study, what circumstances HDO behaved truly conservatively were investigated through laboratory-scale experiments via comparing the widely used tracer chloride (Cl-). And reasons for the non-conservativeness of HDO were discussed comprehensively for the first time. In addition, the advection-dispersion equation (ADE) and dual-domain mass transfer (DDMT) equation were employed to describe the breakthrough curves (BTCs) of tracers. HDO behaved conservatively when it transported in the porous media with high permeability (approximately K > 1m/d), and ADE could describe BTCs successfully. While hysteresis effect of HDO expressed in the media with low permeability. And the lower the permeability of the porous media, the stronger the hysteresis effect. DDMT was more suitable for demonstrating BTCs in low permeability media. Hydrogen bonds between HDO and H2O, the isotopic exchange effect, and the dual-domain model of the media all could lead to the hysteresis effect. The retardation factor (R = 1.712) was used to describe transporting behaviors of HDO in clay firstly. And the threshold hydraulic conductivity (Kcr) and the proportion of immobile regions of HDO were greater than that of Cl-, while dispersion coefficients of HDO were smaller. These could provide further considerations for using deuterium in hydrogeological tracer tests.

Holographic scalar and vector exchange in OTOCs and pole-skipping phenomena

We study scalar and vector exchange terms in out-of-time-order correlators (OTOCs) holographically. By applying a computational method in graviton exchange, we analyze exponential behaviors in scalar and vector exchange terms at late times. We show that their exponential behaviors in simple holographic models are related to pole-skipping points obtained from the near-horizon equations of motion of scalar and the vector fields. Our results are generalizations of the relation between the graviton exchange effect in OTOCs and the pole-skipping phenomena of the dual operator, to scalar and the vector fields.