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The potential energy formulation and deep learning are merged to solve partial differential equations governing the deformation in hyperelastic and viscoelastic materials. The presented deep energy method (DEM) is self-contained and…
The electronic energy band structure of strained and unstrained Si, Ge and SiGe alloys is examined in this work using thirty-level k.p analysis. The energy bands are at first obtained with ab initio calculations based on the…
Geochemical data provide key information on the timing of accretion and on the prevailing physical conditions during core/mantle differentiation. However, their interpretation depends critically on the efficiency of metal/silicate chemical…
All solids yield under sufficiently high mechanical loads. Below yield, the mechanical responses of all disordered solids are nearly alike, but above yield every different disordered solid responds in its own way. Brittle systems can…
Semiflexible polymers are widely used as a paradigm for understanding structural phases in biomolecules including folding of proteins. Here, we compare bead-spring and bead-stick variants of coarse-grained semiflexible polymer models that…
The lattice cluster theory (LCT) for strongly interacting, self-assembling telechelic polymers provides a theoretical tool that enables establishing the connections between important microscopic molecular details of self-assembling polymers…
DFT calculations performed on Si_2H_6, Si_2F_6, Si_2Cl_6, and Si_2Br_6 are reported. The evolution of the energy, the chemical potential and the molecular hardness, as a function of torsion angle, is studied. Results at the…
Phase mixing is a fundamental kinetic process that governs dissipation and stability in collisionless plasmas, but its inherent filamentation in velocity space creates major challenges for both high-fidelity simulations and reduced-order…
This paper presents a macroscopic theory, alongside its numerical implementation, aimed at describing, explaining, and predicting the nucleation and propagation of fracture in viscoelastic materials subjected to quasistatic loading…
The mechanical stretching of single poly-proteins is an emerging tool for the study of protein (un)folding, chemical catalysis and polymer physics at the single molecule level. The observed processes i.e unfolding or reduction events, are…
We consider a model mixture of hard colloidal spheres and non-adsorbing polymer chains in a theta solvent. The polymer component is modelled as a polydisperse mixture of effective spheres, mutually noninteracting but excluded from the…
The dependence of mechanical properties on microscopic interactions remains a central problem in the physics of disordered solids near the jamming transition. We numerically and theoretically investigate the mechanical response of jammed…
Far from being a passive information store, the genome is a mechanically dynamic and diverse system in which torsion and tension fluctuate and combine to determine structure and help regulate gene expression. Much of this mechanical…
Time-resolved single-molecule biophysical experiments yield data that contain a wealth of dynamic information, in addition to the equilibrium distributions derived from histograms of the time series. In typical force spectroscopic setups…
A new theoretical survey of proteins' resistance to constant speed stretching is performed for a set of 17 134 proteins as described by a structure-based model. The proteins selected have no gaps in their structure determination and consist…
We present a new theoretical and computational framework for modelling electro-chemo-mechanical fracture. The model combines a phase field description of fracture with a fully coupled characterisation of electrolyte behaviour, surface…
We investigate both numerically and analytically the effect of strong disorder on the large scale properties of the hyperbolic equations for stresses proposed in \protect\cite{bcc,wcc}. The physical mechanism that we model is the local…
A general approach to the design of accurate classical potentials for protein folding is described. It includes the introduction of a meaningful statistical measure of the differences between approximations of the same potential energy, the…
Although ligand-binding sites in many proteins contain a high number density of charged side chains that can polarize small organic molecules and influence binding, the magnitude of this effect has not been studied in many systems. Here, we…
It is stated in the main in essence new approach to mechanics of the stressed state of the solid body from statistically isotropic material and the homogeneous liquid dynamics. The approach essence is in the detected property of the…