Related papers: Rupture of multiple parallel molecular bonds under…
The mechanical resistance of a polyethylene strand subject to tension and the way its properties are affected by the presence of a knot is studied using first-principles molecular dynamics calculations. The distribution of strain energy for…
We study the problem of diffusing particles which coalesce upon contact. With the aid of a non-perturbative renormalization group, we first analyze the dynamics emerging below the critical dimension two, where strong fluctuations imply…
We consider the rupture dynamics of a homopolymer chain pulled at one end at a constant loading rate. Our model of the breakable polymer is related to the Rouse chain, with the only difference that the interaction between the monomers is…
This paper deals with the theoretical and numerical analysis of dynamic fracture of dissimilar chain consisting of masses lined by springs. Such a structure exhibits quite different dynamic properties in comparison with a symmetrical…
Molecular dynamics simulations of folding in an off-lattice protein model reveal a nucleation scenario, in which a few well-defined contacts are formed with high probability in the transition state ensemble of conformations. Their…
We present linear ensembles of dangling bond chains on a hydrogen terminated Si(100) surface, patterned in the closest spaced arrangement allowed by the surface lattice. Local density of states maps over a range of voltages extending…
Frictional properties of interfaces with dynamic chemical bonds have been the subject of intensive experimental investigation and modeling, as it provides important insights into the molecular origin of the empirical rate and state laws,…
We discuss the threshold activated extremal dynamics that is prevalent in the breakdown processes in heterogeneous materials. We model such systems by an elastic spring network with random breaking thresholds assigned to the springs.…
Dynamic buckling behavior of a column (rod, beam) under constant rate compression is considered. The buckling is caused by prescribed motion of column ends toward each other with constant velocity. Simple model with one degree of freedom…
This work introduces a methodology for the statistical mechanical analysis of polymeric chains under tension controlled by optical or magnetic tweezers at thermal equilibrium with an embedding fluid medium. The response of single bonds…
This computational experiment demonstrates that chain melting in lipids is a molecular process. BOMD is certainly the best method to reproduce such dynamics properties, since the electronic contributions to the various molecular structures…
A model system has been recently developed to study adhesion. It consists of a giant lipid bilayer vesicle with reconstituted lipo-polymers (repellers) as well as with lipo-ligands recognized by receptors covering the substrate. Adhesion in…
We have performed a multicanonical molecular dynamics simulation on a simple model protein.We have studied a model protein composed of charged, hydrophobic, and neutral spherical bead monomers.Since the hydrophobic interaction is considered…
Multivalent binding employs multiple simultaneous supramolecular interactions, increasing avidity and selectivity compared with monovalent binding. While equilibrium aspects of multivalency are well characterized, non-equilibrium behavior…
Using very long molecular dynamics simulation runs, temperature protocols spanning up to five orders of magnitude in time-scales are performed to investigate thermally activated structural relaxation in a model amorphous solid. The…
In the present paper, a fiber bundle model in (1+1)-dimensions that simulates the rupture process of a fibrous material pulled by an uniaxial force F is analyzed. In this model the load of a broken fiber is shifted in equal portions onto…
Mechanical stretching of six proteins is studied through molecular dynamics simulations. The model is Go-like, with Lennard-Jones interactions at native contacts. Low temperature unfolding scenarios are remarkably complex and sensitive to…
We theoretically investigate the relaxation dynamics of a nearly-flat binary lipid bilayer membrane by taking into account the membrane tension, hydrodynamics of the surrounding fluid, inter-monolayer friction and mutual diffusion in each…
We study the creep rupture of bundles of viscoelastic fibers occurring under uniaxial constant tensile loading. A novel fiber bundle model is introduced which combines the viscoelastic constitutive behaviour and the strain controlled…
Collisions between $^{248}$Cm and $^{48}$Ca are systematically investigated by time-dependent density functional calculations with evaporation prescription. Depending on the incident energy and impact parameter, fusion, deep-inelastic and…