3D Simulation and Artificial Neural Networks Application in the Diffusion Study of Champignon Mushroom/Solution Interface During the Salting

The influence of the film formed during the salting of champignon mushrooms with brine containing NaCl and KCl was modeled using the finite elements method (FEM). It was verified that the film formed on the mushroom surface had a greater influence in the static salting since the diffusion of the ions was 7.5-fold smaller in this system than in the stirred salting. The application of self-organizing maps showed that the ions diffusion along the surface of the solid presented a heterogeneous occurrence and depended on the region for both static and stirred salting. A direct relation was observed among the mushroom surface morphology, the salts diffusion behavior, and the film formation. In addition, the film was not completely extinguished in the stirred system, although it has a minimal influence as the film formation is also dependent on the biosolid surface.

Sliding Dynamics of Ring Chains on Two Asymmetric/Symmetric Chains in a Simple Slide-Ring Gel

The sliding dynamics along two asymmetric/symmetric axial chains of ring chains linked by a linear chainis investigated using molecular dynamics (MD) simulations. A novel sub-diffusion behavior is observed for ring chains sliding along eithera fixed rod-like chain or fluctuating axial chain on asymmetric/symmetric axial chainsat the intermediate time range due to their strongly interplay between two ring chains. However, two ring chains slide in the normal diffusion at along time range because their sliding dynamics can be regarded as an overall motion of two ring chains. For ring chains sliding on two symmetric/asymmetricaxial chains, the diffusion coefficient D of ring chains relies on the bending energy of axial chains (Kb) as well as the distance of two axial chains (d). There exists a maximum diffusion coefficient Dmax at d = d* in which ring chains slide at the fastest velocity due to the maximum conformational entropy for the linking chain between two ring chainsat d = d*. Ring chain slide on fixed rod-like axial chainsfaster in the symmetric axial chain case than that in the asymmetric axial chain case. However, ring chains slide on fluctuatingaxial chainsslower in the symmetric axial chain case than that in the asymmetric axial chain case. This investigation can provide insights into the effects of the linked chain conformation on the sliding dynamics of ring chains in a slide-ring gel.

Investigation of hydrogen diffusion behavior in 12Cr2Mo1R(H) steel by electrochemical tests and first-principles calculation

Purpose This paper aims to study the mechanism of hydrogen embrittlement in 12Cr2Mo1R(H) steel, which will help to provide valuable information for the subsequent hydrogen embrittlement research of this kind of steel, so as to optimize the processing technology and take more appropriate measures to prevent hydrogen damage. Design/methodology/approach The hydrogen diffusion coefficient of 12Cr2Mo1R(H) steel was measured by the hydrogen permeation technique of double electrolytic cells. Moreover, the influence of hydrogen traps in the material and experimental temperature on hydrogen diffusion behavior was discussed. The first-principles calculations based on density functional theory were used to study the occupancy of H atoms in the bcc-Fe cell, the diffusion path and the interaction with vacancy defects. Findings The results revealed that the logarithm of the hydrogen diffusion coefficient of the material has a linear relationship with the reciprocal of temperature and the activation energy of hydrogen atom diffusion in 12Cr2Mo1R(H) steel is 23.47 kJ/mol. H atoms stably exist in the nearly octahedral interstices in the crystal cell with vacancies. In addition, the solution of Cr/Mo alloy atom does not change the lowest energy path of H atom, but increases the diffusion activation energy of hydrogen atom, thus hindering the diffusion of hydrogen atom. Cr/Mo and vacancy have a synergistic effect on inhibiting the diffusion of H atoms in α-Fe. Originality/value This article combines experiments with first-principles calculations to explore the diffusion behavior of hydrogen in 12Cr2Mo1R(H) steel from the macroscopic and microscopic perspectives, which will help to establish a calculation model with complex defects in the future.

Investigation of Re(VII) diffusion in Tamusu clayrock core by through-diffusion method

Tamusu area is the primary pre-selection site of clayrock disposal repository for high-level radioactive waste (HLW) in China. However, the research on the migration behavior of nuclides in Tamusu clayrock is still in its infancy. For the first time in laboratory, the diffusion behavior of Re(VII) in Tamusu clayrock core was studied by means of through-diffusion method. The effects of pH, ionic strength and humic acid on the diffusion behavior of Re(VII) in clayrock were studied. The effective diffusion coefficient, apparent diffusion coefficient and rock capacity factor value were obtained. All the experimental conditions of Re(VII) diffusion in Tamusu clayrock are compared with other geological samples under the same conditions in literature data. The diffusion mechanism of radionuclide in Tamusu clay is discussed, which can provide experimental data for site selection and safety assessment of high-level radioactive waste repository in China. The experimental results showed an effective application and reference for the countries disposed HLW in mudrocks or clayrocks, such as France, Belgium etc. in Europe. Moreover, this research can provide the original data support for the metallogenic regularity and prospecting prognosis of rare element rhenium in different geological environments.