Calibration of DEM simulation: unconfined compressive test and Brazilian tensile test

We simulate rock fracture using ESyS-Particle, which is a 3-D Discrete Element Model developed for modeling geological materials. Two types of simulations are carried out: Unconfined Compressive Test (UCT) and Brazilian Tensile Test (BTT). The results are compared to laboratory tests. Model parameters are determined on the basis of theoretical studies on the elastic properties of regular lattices and dimensionless analysis. The fracture patterns and realistic macroscopic strength are well reproduced. Also the ratio of the macroscopic strength of compression to the tensile strength is obtained numericall

High-Capacity, Dendrite-Free, and Ultrahigh-Rate Lithium-Metal Anodes Based on Monodisperse N-Doped Hollow Carbon Nanospheres

To unlock the great potential of lithium metal anodes for high-performance batteries, a number of critical challenges must be addressed. The uncontrolled dendrite growth and volume changes during cycling (especially, at high rates) will lead to short lifespan, low Coulombic efficiency (CE), and security risks of the batteries. Here it is reported that Li metal anodes, employing the monodisperse, lithiophilic, robust, and large-cavity N-doped hollow carbon nanospheres (NHCNSs) as the host, show remarkable performances—high areal capacity (10 mAh cm−2), high CE (up to 99.25% over 500 cycles), complete suppression of dendrite growth, dense packing of Li anode, and an extremely smooth electrode surface during repeated Li plating/stripping. In symmetric cells, a highly stable voltage hysteresis over a long cycling life >1200 h is achieved, and a low and stable voltage hysteresis can be realized even at an ultrahigh current density of 64 mA cm−2. Furthermore, the NHCNSs-based anodes, when paired with a LiFePO4 (LFP) cathode in full cells, give rise to highly improved rate capability (104 mAh g−1 at 10 C) and cycling stability (91.4% capacity retention for 200 cycles), enabling a promising candidate for the next-generation high energy/power density batteries

Strategies for Exploring Functions from Dynamic Combinatorial Libraries

Dynamic combinatorial chemistry (DCC) is a powerful approach for creating complex chemical systems, giving access to the studies of complexity and exploration of functionality in synthetic systems. However, compared with more advanced living systems, the man‐made chemical systems are still less functional, due to their limited complexity and insufficient kinetic control. Here we start by introducing strategies to enrich the complexity of dynamic combinatorial libraries (DCLs) for exploiting unexpected functions by increasing the species of building blocks and/or templates used. Then, we discuss how dynamic isomerization of photo‐switchable molecules help DCLs increase and alter the systemic complexity in‐situ. Multi‐phase DCLs will also be reviewed to thrive complexity and functionality across the interfaces. Finally, there will be a summary and outlook about remote kinetic control in DCLs that are realized by applying exogenous physical transduction signals of stress, light, heat and ultrasound.</p

A new algorithm to model the dynamics of 3-D bonded rigid bodies with rotations

In this paper we propose a new algorithm to simulate the dynamics of 3-D interacting rigid bodies. Six degrees of freedom are introduced to describe a single 3-D body or particle, and six relative motions and interactions are permitted between bonded bodies. We develop a new decomposition technique for 3-D rotation and pay particular attention to the fact that an arbitrary relative rotation between two coordinate systems or two rigid bodies can not be decomposed into three mutually independent rotations around three orthogonal axes. However, it can be decomposed into two rotations, one pure axial rotation around the line between the centers of two bodies, and another rotation on a specified plane controlled by another parameter. These two rotations, corresponding to the relative axial twisting and bending in our model, are sequence-independent. Therefore all interactions due to the relative translational and rotational motions between linked bodies can be uniquely determined using such a two-step decomposition technique. A complete algorithm for one such simulation is presented. Compared with existing methods, this algorithm is physically more reliable and has greater numerical accuracy

Recent advanced development of metal-loaded mesoporous organosilicas as catalytic nanoreactors

Ordered periodic mesoporous organosilicas have been widely applied in adsorption/separation/sensor technologies and the fields of biomedicine/biotechnology as well as catalysis. Crucially, surface modification with functional groups and metal complexes or nanoparticle loading has ensured high efficacy and efficiency. This review will highlight the current state of design and catalytic application of transition metal-loaded mesoporous organosilica nanoreactors. It will outline prominent synthesis approaches for the grafting of metal complexes, metal salt adsorption and in situ preparation of metal nanoparticles, and summarize the catalytic performance of the resulting mesoporous organosilica hybrid materials. Finally, the potential prospects and challenges of metal-loaded mesoporous organosilica nanoreactors are addressed