Dynamical Non-Equilibrium Molecular Dynamics

In this review, we discuss the Dynamical approach to Non-Equilibrium Molecular Dynamics (D-NEMD), which extends stationary NEMD to time-dependent situations, be they responses or relaxations. Based on the original Onsager regression hypothesis, implemented in the nineteen-seventies by Ciccotti, Jacucci and MacDonald, the approach permits one to separate the problem of dynamical evolution from the problem of sampling the initial condition. D-NEMD provides the theoretical framework to compute time-dependent macroscopic dynamical behaviors by averaging on a large sample of non-equilibrium trajectories starting from an ensemble of initial conditions generated from a suitable (equilibrium or non-equilibrium) distribution at time zero. We also discuss how to generate a large class of initial distributions. The same approach applies also to the calculation of the rate constants of activated processes. The range of problems treatable by this method is illustrated by discussing applications to a few key hydrodynamic processes (the “classical” flow under shear, the formation of convective cells and the relaxation of an interface between two immiscible liquids)

Pressure Induced Friction Collapse of Rare Gas Boundary Layers Sliding over Metal Surfaces

In this Letter we show that friction of anticorrugating systems can be dramatically decreased by applying an external load. The counterintuitive behavior that deviates from the macroscopic Amonton law is dictated by quantum mechanical effects that induce a transformation from anticorrugation to corrugation in the near-surface region. We describe the load-driven modifications occurring in the potential energy surface of different rare gas-metal adsorbate systems, namely, Ar, Kr, Xe on Cu(111), and Xe on Ag(111), and we calculate the consequent friction drop for the commensurate Xe/Cu system by means of combined ab initio and classical molecular dynamics simulations

Ab initio study on the surface chemistry and nanotribological properties of passivated diamond surfaces

Experimental findings indicate that the impressively low friction and wear of diamond in humid environments are determined by the surface passivation. In this paper, we investigate the relationship between the surface chemistry and the nanotribological properties of diamond surfaces. We consider the (2x1)-C(001) surface taking into account different terminations constituted of hydrogen, oxygen, and hydroxyl groups. We analyze the adsorbate geometry and the polarization of the surface bonds. We discuss the stability of the different surface terminations in different conditions, which account for the presence in the environment of H-2, O-2, and H2O molecules in different concentrations and we present the surface phase diagram. Finally, we report the calculated adhesion energy between the passivated surfaces and analyze its variation as a function both of the surface separation and of the surface relative lateral position. In this way, we provide information on the effect of the different adsorbates on the interaction between diamond surfaces and on the magnitude and anisotropy of friction forces

Adhesion, Friction and Tribochemical Reactions at the Diamond-Silica Interface

Diamond-based coatings are employed in several technological applications, for their outstanding mechanical properties, biocompatibility, and chemical stability. Of significant relevance is the interface with silicon oxide, where phenomena of adhesion, friction, and wear can affect drastically the performance of the coating. Here we monitor such phenomena in real-time by performing massive ab initio molecular dynamics simulations in tribological conditions. We take into account many relevant factors that can play a role, i.e. the diamond surface orientation and reconstruction, silanol density, as well as, the type and concentration of passivating species. The large systems size and the long simulations time, put our work at the frontier of what can be currently done with fully ab initio molecular dynamics. The results of our work point to full hydrogenation as an effective way to reduce both friction and wear for all diamond surfaces, while graphitization is competitive only on the (111) surface. Overall we expect that our observations will be useful to improve technological applications where the silica-diamond interface plays a key role. Moreover, we demonstrate that realistic and accurate in silico experiments are feasible nowadays exploiting HPC resources and HPC optimized software, paving the way to a more general understanding of the relationship between surface chemistry and nanoscale-tribology

Ab initio calculation of adhesion and potential corrugation of diamond (001) interfaces

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High-throughput generation of potential energy surfaces for solid interfaces

A robust, modular, and ab initio high-throughput workflow is presented to automatically match and characterize solid–solid interfaces using density functional theory calculations with automatic error corrections. The potential energy surface of the interface is computed in a highly efficient manner, exploiting the high- symmetry points of the two mated surfaces. A database is automatically populated with results to ensure that already available data are not unnecessarily recomputed. Computational parameters and slab thicknesses are converged automatically to minimize computational cost while ensuring accurate results. The surfaces are matched according to user-specified maximal cross-section area and mismatches. Example results are presented as a proof of concept and to show the capabilities of our approach that will serve as the basis for many more interface studies

Numerical Simulation and Experimental Characterization of Emitter Wrap through Solar Cells with Deep Grooved Base Contact (EWT-DGB)

Abstract In this work we present an Emitter Wrap Through cell with Deep Grooved Base contact (EWT-DGB), designed for both 1-sun and concentrating applications. The proposed approach, which consists in a deep grooved hole array composed by holes of two alternating doping type, allows both a reduction of the cell series resistance and an increase in collection efficiency also by using relatively thick substrates with low lifetime. The measured experimental data including dark J-V characteristics, figures of merit (FOMs) under illumination and external quantum efficiency (EQE) are compared to the results of 3-D drift-diffusion TCAD numerical simulations. Moreover, the impact of the hole spacing and of process-dependent physical parameters (interface defects) on FOMs is investigated by means of simulations

Towards a map of the Upper Pleistocene loess of the Po Plain Loess Basin (Northern Italy)

Upper Pleistocene (MIS 4-2) loess sequences occur in most of continental Europe and in Northern Italy along the Po Plain Loess Basin. Loess is distributed along the flanks of the Po Plain and was deposited on glacial deposits, fluvial terraces, uplifted isolated hills, karst plateaus, slopes and basins of secondary valleys. Loess bodies are generally tiny and affected by pedogenesis, being locally slightly reworked by slope processes and bioturbation. Notwithstanding, loess in the Po Plain is an important archive of paleoenviron-mental record and its mapping provides new insights in paleoenvironmental and palaeoseismic reconstructions of Northern Ital

Spoligotyping and Mycobacterium tuberculosis

Speed of spoligotyping could be a benefit in the clinical setting