Simulation Analysis of Effect of Vacancies on Ferroic Domain Growth of BaTiO^3

BaTiO3 is one of the well-known ferroelectric and piezoelectric materials, which has been widely used in various devices. However, the microscopic mechanism of the ferroelectric domain growth is not understood well. We investigated the effects of point defects, mono- and di-vacancies of Ba, Ti, and O, on the domain growth of BaTiO3 using molecular dynamics simulation with the core-shell inter-atomic potential. We found the following: ｓ(1) One kind of monovacancy, VO1, located on the TiO plane perpendicular to the applied electric field direction, acts to hinder the polarization inversion induced by the applied electric field. The monopole electric field produced by VO1 either hinders or assists the local polarization inversion in accordance with the local intensity of the total electric field. (2) The 1st-neighbor divacancies VBa-VO and VTi-VO as compared to the 2nd-neighbor divacancies asymmetrically affect the domain growth with respect to the applied electric field, making the hysteresis behavior of applied electric field vs. polarization relation. The domain grows even at a small electric field when the directions of the applied electric field and the divacancy dipole are mutually the same. (3) The domain growth speed towards the applied electric field direction is about 2 orders of magnitude higher than that towards the perpendicular direction.

Microscopic Mechanism Angle of Repose in Friable Loess and Its Relationship With Slope Angle

The angle of repose in soil particles plays a key role in slope stability. There was a need for the investigation on the association between the angle of repose in loess particles and the angle of slopes. The fixed funnel methods with different particle sizes were carried out. The pressure of particle gravity weight was obtained based on the vibration stacking test. Four contact structures in loess particles were put forward including the triangular pyramid contact structure (TS), rectangular pyramid contact structure (RS), pentagonal pyramid contact structure (PS), and hexagon contact structure (HS). The particles transformed successively in four kinds of contact structures. The transformation of entropy value of the particles in different accumulation areas was discussed during the process of accumulation. The relationship between the natural angle of repose and the evolution of the contact structures was established. Combined with the existing experimental conclusion that loess particles transform in four stable states, in turn, the reason that the friction angle of uniform sand particles proposed by Shields in 1936 is 33° was explained. The formation theory of the loess angle of repose was well extended to speculate the formation process of the loess slope system. It is verified that loess slopes were mainly distributed under 30°.

Collision site effect on the radiation dynamics of cytosine induced by proton

By combing the time-dependent density functional calculations for electrons with molecular dynamics simulations for ions (TDDFT-MD) nonadiabatically in real time, we investigate the microscopic mechanism of collisions between cytosine and low-energy protons with incident energy ranging from 150 eV to 1000 eV. To explore the effects of the collision site and the proton incident energy on irradiation processes of cytosine, two collision sites are specially considered, which are N and O both acting as the proton receptors when forming hydrogen bonds with guanine. Not only the energy loss and the scattering angle of the projectile, but also the electronic and ionic degrees of freedom of the target are identified. It is found that the energy loss of proton increases linearly with the increase of the incident energy in both situations, which are 14.2% and 21.1% of the incident energy respectively. However, the scattering angles show different behaviors in these two situations when the incident kinetic energy increases. When proton collides with O, the scattering angle of proton is larger and the energy lost is more, while proton captures less electrons from O. The calculated fragment mass distribution shows the high counts of the fragment mass of 1, implying the production of H+ fragment ion from cytosine even for proton with the incident energy lower than keV. Furthermore, the calculated results show that N on cytosine is easier to be combined with low-energy protons to form NH bonds than O.

Dynamic molecular ordering in multiphasic nanoconfined ionogels detected with time-resolved diffusion NMR

Molecular motion in nanosized channels can be highly complicated. For example, water molecules in hydrophobic nanopores move rapidly and coherently in a chain, following the so-called single file motion. Surprisingly, fast molecular motion is also observed in viscous charged fluids, such as room temperature ionic liquids (RTILs) confined in a nanoporous carbon or silica matrix. The microscopic mechanism of this intriguing effect is still unclear. Here, by combining NMR diffusion experiments in different relaxation windows with ab-initio molecular dynamics simulations, we show that the imidazolium-based RTIL [BMIM]+[TCM]-, entrapped in the MCM-41 silica nanopores, exhibits a complex dynamic molecular ordering (DMO); adsorbed RTIL molecules near the pore walls orient almost vertically to the walls, while at the center of the pores anion-cation pairs diffuse collectively in a single file (SFD). Enlightening this extraordinary effect is of primary importance in designing RTIL-based composite materials with tuned electrochemical properties.

Molecular Dynamics Study of Diffusion Coefficient for Low-Temperature Dusty Plasmas in the Presence of External Electric Fields

The effects of external electric field (E) on the diffusion coefficient of dust particles in low-temperature dusty plasmas (LT-DPs) have been computed through nonequilibrium molecular dynamics (NEMD) simulations. The new simulation result was obtained by employing the integral formula of velocity autocorrelation functions (VACF) using the Green-Kubo relation. The normalized self-diffusion coefficient (D*) is investigated for different combinations of plasma coupling (Γ) and Debye screening (κ) parameters. The simulation outcome shows that the decreasing position of D* shifts toward Γ and also increased with the increase of κ. The D* linearly decreased with Γ and increased when applied external E increases. It is observed that the increasing trend of D* depends on the E strength. These investigations show that the present algorithm provides precise data with fast convergence and effects of κ, Γ, E. It is shown that the current NEMD techniques with applied external E can be employed to understand the microscopic mechanism of dusty plasmas.

Percolation transition determines protein size limit for passive transport through the nuclear pore complex

Nuclear pore complexes (NPCs) control biomolecular transport in and out of the nucleus. Disordered nucleoporins in the complex's central pore form a permeation barrier, preventing unassisted transport of large biomolecules. Here, we combine coarse-grained simulations of an experimentally-derived NPC structure with a theoretical model to determine the microscopic mechanism of passive transport. Brute-force simulations of protein diffusion through the NPC reveal telegraph-like behavior, where prolonged diffusion on one side of the NPC is interrupted by rapid crossings to the other. We rationalize this behavior using a theoretical model that reproduces the energetics and kinetics of permeation solely from statistical analysis of transient voids within the disordered mesh. As the protein size increases, the mesh transforms from a soft to a hard barrier, enabling orders-of-magnitude reduction in permeation rate for proteins beyond the percolation size threshold. Our model enables exploration of alternative NPC architectures and sets the stage for uncovering molecular mechanisms of facilitated nuclear transport.

Tests Research on Grouting Materials of Waste-Concrete-Powder Cement for Goaf Ground Improvement

Waste concrete powder (WCP) is proposed to replace part of the cement to seek environmentally friendly grouting materials for ground improvement in mine goaf. The optimal mixing proportion was selected based on the performance indexes of the water-separation ratio, stone rate, viscosity, setting time, and compressive strength. X-ray diffraction (XRD) and scanning electron microscopy (SEM) tests were also conducted to analyze mineralogical phases and investigate the microscopic mechanism. Test results show that the slurry prepared by the substitution rate of 70% and adding 0.05% water-reducing agent meets well the requirements of ground grouting in mine goaf. The WCP produced by grinding mainly exerts microaggregate effect in the slurry due to low activity. A lot of pores on the surface of WCP were shown by SEM which can absorb the water in the slurry and increase the stone rate. The WCP application for ground grouting in mine goaf can not only recycle WC but also provide new grouting materials for goaf ground.

A Novel Chain-Cluster Model of Magnetorheological Elastomer for the Dynamic Mechanical Performance Research

The existing research on magnetorheological elastomer (MRE) mainly focused on the improvement of MRE formula and structural design of MRE devices. As to the microscopic mechanism, less research has been done. Based on the scanning electron micrograph (SEM) of MRE, a novel chain-cluster model of MRE was constructed in this study. Particle size and particle distance were introduced simultaneously to the constitutive relation of MRE. The dynamic mechanical properties of MRE are studied theoretically and experimentally. Using the constructed chain-cluster model of MRE, the effect of magnetic field, particle volume fraction and strain on the magnetic-induced modulus of MRE were simulated. Rotating rheometer was adopted to test the magnetic response characteristics of MREs. Simulation and test results showed that the maximum magnetic-induced modulus tested experimentally was in good agreement with that calculated theoretically. Thus, the constructed chain-cluster model of MRE shows an important role in the field of intelligent vibration. It not only makes great sense in the prediction of MRE property but provides guidance on the property improvement of MRE.