Molecular Dynamics Simulation of Complex Reactivity with the Rapid Approach for Proton Transport and Other Reactions (RAPTOR) Software Package.

Simulating chemically reactive phenomena such as proton transport on nanosecond to microsecond and beyond time scales is a challenging task. methods are unable to currently access these time scales routinely, and traditional molecular dynamics methods feature fixed bonding arrangements that cannot account for changes in the system's bonding topology. The Multiscale Reactive Molecular Dynamics (MS-RMD) method, as implemented in the Rapid Approach for Proton Transport and Other Reactions (RAPTOR) software package for the LAMMPS molecular dynamics code, offers a method to routinely sample longer time scale reactive simulation data with statistical precision.

Research on a Wire Rope Breakage Detection Device for High-Speed Operation Based on the Multistage Excitation Principle.

Wire rope breakage, as damage easily produced during the service period of wire rope, is an important factor affecting the safe operation of elevators. Especially in the high-speed elevator operation process, the problem of magnetization unsaturation caused by speed effects can easily lead to deformation of the magnetic flux leakage detection signal, thereby affecting the accuracy and reliability of wire breakage quantitative detection. Therefore, this article focuses on the problem that existing wire rope detection methods cannot perform non-destructive testing on high-speed elevator wire ropes and conducts design and experimental research on a high-speed running wire rope breakage detection device based on the principle of multi-stage excitation.

OpenMSCG: A Software Tool for Bottom-Up Coarse-Graining.

The "bottom-up" approach to coarse-graining, for building accurate and efficient computational models to simulate large-scale and complex phenomena and processes, is an important approach in computational chemistry, biophysics, and materials science. As one example, the Multiscale Coarse-Graining (MS-CG) approach to developing CG models can be rigorously derived using statistical mechanics applied to fine-grained, i.e.

Endovascular treatment for massive haemoptysis due to pulmonary pseudoaneurysm: report of 23 cases.

Purpose: To evaluate the safety and effectiveness of endovascular treatment for massive haemoptysis caused by pulmonary pseudoaneurysm (PAP).

Methods: The clinical data, imaging data, and endovascular treatment protocol of 23 patients with massive haemoptysis caused by continuous PAP were retrospectively analysed. The success, complications, postoperative recurrence rate, and influence of the treatment on pulmonary artery pressure were also evaluated.

GeoTransformer: Fast and Robust Point Cloud Registration With Geometric Transformer.

We study the problem of extracting accurate correspondences for point cloud registration. Recent keypoint-free methods have shown great potential through bypassing the detection of repeatable keypoints which is difficult to do especially in low-overlap scenarios. They seek correspondences over downsampled superpoints, which are then propagated to dense points.

Sliding Friction and Wear Characteristics of Wire Rope Contact with Sheave under Long-Distance Transmission Conditions.

Wire rope has different degrees of surface wear under long-distance transmission conditions, which leads to performance degradation and greatly threatens its safety and reliability in service. In this paper, friction and wear tests between the transmission wire rope and sheave under different sliding velocities (from 0.8 m/s to 1.

The expression of myosin-regulated light chain interacting protein (MYLIP) in lung cancer and its inhibitory effects on lung carcinomas.

Background: This study explored the relationship between myosin-regulated light chain interacting protein (MYLIP) and the prognosis of lung cancer and its effects on the proliferation, migration, and invasion of lung cancer cells.

Methods: Bioinformatics analyses of databases were conducted to explore the relationship between the expression of MYLIP and the prognosis of lung cancer patients. Real-time fluorescent quantitative polymerase chain reaction and Western blot analyses were used to measure the levels of MYLIP expression.

Brain activation related to the tactile perception of touching ridged texture using fingers.

Background: Humans can recognize the physical properties of objects by touching them, even when vision is unavailable. Tactile perception is important for humans in interacting with the environment. The triangular ridged textures are usually added to surface to improve the grip reliability of products, but the sharp edge of triangular ridge induces sharp and uncomfortable feeling.

Preparation and Tribological Properties of Lanthanum Stearate Modified Lubricating Oil for Wire Rope in a Mine Hoist.

In view of the serious friction and wear on the surface of a hoisting wire rope caused by the failure of lubrication under severe hoisting conditions, a study on the tribological characteristics of lanthanum stearate modified lubricating oil (LSMLO) was carried out. First, lanthanum stearate was prepared by the saponification reaction, and its surface morphology, chemical structure, thermal stability, and dispersion stability in IRIS-550A lubricating oil (IRIS) for wire rope were analyzed. Then, the tribological properties of LSMLO were investigated through four-ball friction tests and sliding wear tests of wire ropes.

Investigation of Tactile Perception Evoked by Ridged Texture Using ERP and Non-linear Methods.

The triangular ridged surface can improve the grip reliability of products, but the sharp edge of triangular ridge induces sharp and uncomfortable feeling. To study the effect of edge shape (sharp, round, and flat shape) of triangular ridges on brain activity during touching, electroencephalograph (EEG) signals during tactile perception were evaluated using event-related potentials (ERP) and non-linear analysis methods. The results showed that the early component of P100 and P200, and the late component of P300 were successfully induced during perceiving the ridged texture.

Tracking Longitudinal Rotation of Silicon Nanowires for Biointerfaces.

The rolling motion (i.e., longitudinal rotation) of nanomaterials may serve as a proxy to probe microscopic environments.

Multistructure-Based Collaborative Online Distillation.

Recently, deep learning has achieved state-of-the-art performance in more aspects than traditional shallow architecture-based machine-learning methods. However, in order to achieve higher accuracy, it is usually necessary to extend the network depth or ensemble the results of different neural networks. Increasing network depth or ensembling different networks increases the demand for memory resources and computing resources.

A Composite Model of Wound Segmentation Based on Traditional Methods and Deep Neural Networks.

Wound segmentation plays an important supporting role in the wound observation and wound healing. Current methods of image segmentation include those based on traditional process of image and those based on deep neural networks. The traditional methods use the artificial image features to complete the task without large amounts of labeled data.

Impact Load Behavior between Different Charge and Lifter in a Laboratory-Scale Mill.

The impact behavior between the charge and lifter has significant effect to address the mill processing, and is affected by various factors including mill speed, mill filling, lifter height and media shape. To investigate the multi-body impact load behavior, a series of experiments and Discrete Element Method (DEM) simulations were performed on a laboratory-scale mill, in order to improve the grinding efficiency and prolong the life of the lifter. DEM simulation hitherto has been extensively applied as a leading tool to describe diverse issues in granular processes.

Effects of Strand Lay Direction and Crossing Angle on Tribological Behavior of Winding Hoist Rope.

Friction and wear behavior exists between hoisting ropes that are wound around the drums of a multi-layer winding hoist. It decreases the service life of ropes and threatens mine safety. In this research, a series of experiments were conducted using a self-made test rig to study the effects of the strand lay direction and crossing angle on the winding rope's tribological behavior.

Discrete Element Method Simulations of the Inter-Particle Contact Parameters for the Mono-Sized Iron Ore Particles.

Aiming at predicting what happens in reality inside mills, the contact parameters of iron ore particles for discrete element method (DEM) simulations should be determined accurately. To allow the irregular shape to be accurately determined, the sphere clump method was employed in modelling the particle shape. The inter-particle contact parameters were systematically altered whilst the contact parameters between the particle and wall were arbitrarily assumed, in order to purely assess its impact on the angle of repose for the mono-sized iron ore particles.

Multiscale simulations reveal key features of the proton-pumping mechanism in cytochrome c oxidase.

Cytochrome c oxidase (CcO) reduces oxygen to water and uses the released free energy to pump protons across the membrane. We have used multiscale reactive molecular dynamics simulations to explicitly characterize (with free-energy profiles and calculated rates) the internal proton transport events that enable proton pumping during first steps of oxidation of the fully reduced enzyme. Our results show that proton transport from amino acid residue E286 to both the pump loading site (PLS) and to the binuclear center (BNC) are thermodynamically driven by electron transfer from heme a to the BNC, but that the former (i.

Ion Transport through Ultrathin Electrolyte under Applied Voltages.

The influence of the Coulomb transport (CT) effect on ion transport in electrolytes is evaluated through two prototypical systems: the [IrCl6](2-/3-) redox couple in aqueous solution and Mg(2+) (with TFSI(-) counterions) in acetonitrile solution. In the first system, transport of the [IrCl6](2-/3-) anions is inhibited, and ions are trapped near the positive electrode due to the unscreened electric field. With larger applied voltage, the inhibition is stronger.

Hydrated Excess Protons Can Create Their Own Water Wires.

Grotthuss shuttling of an excess proton charge defect through hydrogen bonded water networks has long been the focus of theoretical and experimental studies. In this work we show that there is a related process in which water molecules move ("shuttle") through a hydrated excess proton charge defect in order to wet the path ahead for subsequent proton charge migration. This process is illustrated through reactive molecular dynamics simulations of proton transport through a hydrophobic nanotube, which penetrates through a hydrophobic region.

Path Integral Coarse-Graining Replica Exchange Method for Enhanced Sampling.

An enhanced conformational space sampling method is developed that utilizes replica exchange molecular dynamics between a set of imaginary time Feynman path integral replicas, each having an increasing degree of contraction (or coarse-graining) of the quasi-particle or "polymer beads" in the evaluation of the isomorphic ring-polymer potential energy terms. However, there is no contraction of beads in the effectively harmonic kinetic energy terms. The final replica in this procedure is the fully contracted one in which the potential energy is evaluated only at the centroid of the beads-and hence it is the classical distribution in the centroid variable-while the initial replica has the full degree (or even a heightened degree, if desired) of quantum delocalization and tunneling in the physical potential by the polymer necklace beads.

Multiscale Reactive Molecular Dynamics for Absolute p Predictions and Amino Acid Deprotonation.

Accurately calculating a weak acid's p from simulations remains a challenging task. We report a multiscale theoretical approach to calculate the free energy profile for acid ionization, resulting in accurate absolute p values in addition to insights into the underlying mechanism. Importantly, our approach minimizes empiricism by mapping electronic structure data (QM/MM forces) into a reactive molecular dynamics model capable of extensive sampling.

Periodic auto-active gels with topologically "polyrotaxane-interlocked" structures.

"Polyrotaxane-interlocked" gels which exhibit periodic swelling/deswelling oscillations without "on/off" switching of external stimuli are presented. The mechanical oscillation is driven by the redox oscillation in the BZ reaction and enhanced by the unique topological structure.

Proton transport under external applied voltage.

Proton transport through an electrolyte layer between platinum electrodes under a range of applied voltages is explored using reactive molecular dynamics simulation. The proton transport process is decomposed into vehicular and Grotthuss hopping components, and the two mechanisms and their correlation are investigated as a function of applied voltage. At higher applied voltages, the effect of the hopping mechanism is much larger as compared with the vehicular mechanism.