Recent evidence suggests that amyloidogenic oligomers may be the toxic species in cell cultures. Thus, it is crucial to understand their structure and oligomerization mechanism in atomistic detail. By employing tens of fast central processing units and an advanced phase-space sampling algorithm, parallel-tempering molecular dynamics, we have explored the energy landscape of amyloidogenic peptid...

Stacking two-dimensional (2D) materials into multi-layers or heterostructures, known as van der Waals (vdW) epitaxy, is an essential degree of freedom for tuning their properties on demand. Few-layer black phosphorus (FLBP), a material with high potential for nano- and optoelectronics applications, appears to have interlayer couplings much stronger than graphene and other 2D systems. Indeed, th...

The growing interest in improving Mg-based alloys’ corrosion properties stimulates the development of Mg-Y-Zn alloys with long-period stacking-ordered (LPSO) structures. In this work, to describe performance Mg-LPSO alloys, a set experiments, including microstructure observations and testing media containing various concentrations chloride ions, were carried out. It was shown that main mechanis...

Abstract Lubrication induced by a vertical electric field or bias voltage is typically not applicable to two-dimensional (2D) van der Waals (vdW) crystals. By performing extensive first-principles calculations, we reveal that the interlayer friction and shear resistance of Janus transition metal dichalcogenide (TMD) MoXY (X/Y = S, Se, Te, X ≠ Y) bilayers under constant normal force mode can be ...

Starting from a semi-empirical potential designed for Cu, we have developed a series of potentials that provide essentially constant values of all significant (calculated) materials properties except for the intrinsic stacking fault energy, which varies over a range that encompasses the lowest and highest values observed in nature. These potentials were employed in molecular dynamics (MD) simul...

Recently, Sloane and Sellers solved a certain box stacking problem related to non– squashing partitions. These are defined as partitions n = p1 + p2 + · · · + pk with 1 ≤ p1 ≤ p2 ≤ · · · ≤ pk wherein p1 + · · · + pj ≤ pj+1 for 1 ≤ j ≤ k − 1. Sloane has also hinted at a generalized box stacking problem which is closely related to generalized non–squashing partitions. We solve this generalized bo...

In this paper, we present a generic method/model for multi-objective design optimization of laminated composite components, based on Vector Evaluated Artificial Bee Colony (VEABC) algorithm. VEABC is a parallel vector evaluated type, swarm intelligence multi-objective variant of the Artificial Bee Colony algorithm (ABC). In the current work a modified version of VEABC algorithm for discrete var...

Stacking interactions in free bases were computed on the basis of molecular association. The results of the calculations were compared with the stacking patterns observed in a few single crystals of nucleic acid components as examples. The following are the conclusions: (i) there can be two types of stacking pattern classified as normal and inverted types for any two interacting bases and both ...

T he synthesis of graphene on copper foils by chemical vapor deposition (CVD) has attracted considerable attention because of its potential in practical applications. 6 The quality of CVD graphene has yet to match that of the graphene mechanically exfoliated from pristine graphite, and therefore, the CVD growth techniques are still under very active research. Various thermodynamic conditions in...