Related papers: Ab-initio force prediction for single molecule for…
The friction force acting on a small neutral particle during relativistic motion relative to the blackbody radiation is calculated in the framework of fluctuation electrodynamics. It is shown that the particle acceleration is determined by…
The mechanics of single-chain stretching and rupture are central to understanding the resilience of biological polymers and designing strong and tough soft materials such as double-network gels and multi-network elastomers. In this work, we…
A number of successful theoretical models of hardness have been developed recently. A thermodynamic model of hardness, which supposes the intrinsic character of correlation between hardness and thermodynamic properties of solids, allows one…
Accurate estimation of mutational effects on protein-protein binding energies is an open problem with applications in structural biology and therapeutic design. Several deep learning predictors for this task have been proposed, but,…
Strain rate and temperature dependence of the tensile strength of single-walled carbon nanotubes has been investigated with molecular dynamics simulations. The tensile failure or yield strain is found to be strongly dependent on the…
Single-molecule experiments provide new insights into biological processes hitherto not accessible by measurements performed on bulk systems. We report on a study of the kinetics of a triple-branch DNA molecule with four conformational…
The fracture of carbon nanotubes is studied by atomistic simulations. The fracture behavior is found to be almost independent of the separation energy and to depend primarily on the inflection point in the interatomic potential. The rangle…
We investigate the rate-dependent fracture of vitrimers by conducting a tear test. Based on the relationship between the frac-ture energy and the thickness of vitrimer films, we, for the first time, obtain the intrinsic fracture energy and…
The segregation of solute atoms to grain boundaries can have a large influence on the mechanical behavior of polycrystals, particularly in metallic alloys. An overview of 400 calculations of solute-induced changes in grain boundary cohesion…
Using the plasma model for the metal dielectric function we have calculated the electromagnetic fluctuation induced forces on a free standing metallic film in vacuum as a function of the film size and the plasma frequency. The force for…
Intensity of positron reemission from a metal is related to its work function. This property is dependent on temperature and can be modified with temperature control. In this article a simple model is proposed to explain and predict the…
The solvation free energy (SFE) of molecules and ions is a fundamental property governing their solvation behavior and solubility. Molecular simulations offer a route to compute SFEs using alchemical free energy methods, such as…
Single-molecule force spectroscopy (smFS) is a powerful approach to studying molecular self-organization. However, the coupling of the molecule with the ever-present experimental device introduces artifacts, that complicates the…
Sacrificial bonds and hidden length in structural molecules account for the greatly increased fracture toughness of biological materials compared to synthetic materials without such structural features, by providing a molecular-scale…
We force a single particle through a two-dimensional simulated glass. We find that the particle velocity obeys a robust power law that persists to drives well above threshold. As the single driven particle moves, it induces cooperative…
Machine learning is used to approximate the kinetic energy of one dimensional diatomics as a functional of the electron density. The functional can accurately dissociate a diatomic, and can be systematically improved with training. Highly…
We investigate the free convection processes in the vicinity of a spherical 1 kg mass standard by two- and three-dimensional direct numerical simulations using a spectral element method. Our focus is on the determination and suppression of…
We show that in experimental atomic force microscopy studies of the lifetime distribution of mechanically stressed folded proteins the effects of externally applied fluctuations can not be distinguished from those of internally present…
Current-induced bond rupture is a fundamental process in nanoelectronic architectures such as molecular junctions and in scanning tunneling microscopy measurements of molecules at surfaces. The understanding of the underlying mechanisms is…
Mechanical unfolding of polyproteins by force spectroscopy provides valuable insight into their free energy landscapes. Most phenomenological models of the unfolding process are two-state and/or one dimensional, with the details of the…