Molecular dynamics (MD) is a powerful condensed matter simulation tool for bridging between macroscopic continuum models and quantum models (QM) treating a few hundred atoms, but it is limited by the accuracy of the interatomic potential. Sound physical and chemical understandings of these interactions have resulted in a variety of concise potentials for certain systems, but it is diffi cult to...

BACKGROUND AND METHODS Little is understood about why few women during the perinatal period will use depression treatment. In particular, beliefs and barriers related to depression treatment use have not been studied. In this study, African American and white pregnant women (n = 108) who screened > or =10 on the Edinburgh Postnatal Depression Scale (EPDS) were asked about recent formal and info...

We describe the application of the ReaxFF reactive force field with short-range distance-dependent exponential inner wall corrections and the non-adiabatic electron Force Field (eFF) for studying the hypervelocity impact (HVI) effects on material properties. In particular, to understanding nonequilibrium energy/mass transfer, high strain/heat rate material decomposition, defects formation, plas...

In this paper we review recent progress made to understand granular chutes flow using multi-scale modeling techniques. We introduce the discrete particle method (DPM) and explain how to construct continuum fields from discrete data in a way that is consistent with the macroscopic concept of mass and momentum conservation. We present a novel advanced contact detection method that is able of deal...

This document presents some materials not included in the paper. In Section II, we illustrate the direct method for computing l i (w), l − i (w), α + i (w,v) and α − i (w), as well as the approach in Joachims (2006) that is similar to this method. Section III gives a comparison on relative function value, pairwise accuracy and NDCG with respect to the number of (CG) iterations between TRON and ...

A general approach to simulate the mechanical behavior of textile materials by taking into account all their constitutive elementary fibers and contacts between them is presented in this paper. A finite element code, based on an implicit solver, is develop to model samples of woven fabrics as assemblies of beams submitted to large displacements and developing contact-friction interactions betwe...

All living creatures, with no exception of humans, are subjected to an environment with both thermal and mechanical ‘loadings’. When the temperature is out of normal physiological range (e.g. in extreme heat or cold), biological activities fail to proceed in a normal way, resulting in injury or even death. On the other hand, in medicine, various therapeutic methods involving both thermal and me...

Photosynthetic materials form the basis of quantum biology. An important attribute of quantum biology is correlation and coherence of spin states. Such correlated spin states are targets of static magnetic field. In this paper, we report magnetic properties and spectroscopically realizable static magnetic field effect in photosynthetic materials. Two classes of nano-scale assembly of chlorophyl...

The scientific community is in strong agreement that nanoscale materials, which are less than 100-billionths of a meter in size, exhibit superior chemical, mechanical, electronic, magnetic, and optical properties. When this project was funded in 1992, it was believed that this technology could increase U.S. market share in the diesel engine and ball-bearing industries. At that time, however, th...

I review the advancements of atomic scale nanoelectronics towards quantum neuromorphics. First, I summarize the key properties of elementary combinations of few neurons, namely long– and short–term plasticity, spiketiming dependent plasticity (associative plasticity), quantumness and stochastic effects, and their potential computational employment. Next, I review several atomic scale device tec...