Related papers: The chemistry induced by mechanical load
In this article we give our perspective on the successes and promise of various molecular and coarse-grained simulation approaches to probing the effect of mechanical forces in the actin cytoskeleton.
Modular verification is a technique used to face the state explosion problem often encountered in the verification of properties of complex systems such as concurrent interactive systems. The modular approach is based on the observation…
Recent developments in quantum computing suggest that it could be possible to make conditional changes to the state of a quantum mechanical system without resorting to classical observation. It is accomplished through collective response of…
Mechanical amorphization, a widely observed phenomenon, has been utilized to synthesize novel phases by inducing disorder through external loading, thereby expanding the realm of glass-forming systems. Empirically, it has been plausible…
Transient plasma events, such as plasma disruptions, are anticipated in the future magnetic-confinement nuclear fusion reactors. The events are accompanied by a rapid change in the magnetic field generated by the plasma current and,…
Force-driven chemical reactions have emerged as an attractive platform for diverse applications in polymeric materials. However, the network topologies necessary for efficiently transducing macroscopic forces to the molecular scale are not…
This two-part review examines how automation has contributed to different aspects of discovery in the chemical sciences. In this first part, we describe a classification for discoveries of physical matter (molecules, materials, devices),…
A numerical study of multi-phase granular materials based upon micro-mechanical modelling is proposed. Discrete element simulations are used to investigate capillary induced effects on the friction properties of a granular assembly in the…
A severe application of stress on articular cartilage can initiate a cascade of biochemical reactions that can lead to the development of osteoarthritis. We constructed a multiscale mathematical model of the process with three components:…
In Molecular Dynamics (MD), the forces applied to atoms derive from potentials which describe the energy of bonds, valence angles, torsion angles, and Lennard-Jones interactions of which molecules are made. These de finitions are classic;…
Mechanobiology is gaining more and more traction as the fundamental role of physical forces in biological function becomes clearer. Forces at the microscale are often measured indirectly using inverse problems such as Traction Force…
A novel mechanism of reaction-induced active molecular motion, not involving any kind of self-propulsion, is proposed and analyzed. Because of the momentum exchange with the surrounding solvent, conformational transitions in…
Two of the most challenging tasks in molecular simulation consist in capturing the properties of systems with long-range interactions (e.g. electrolyte solutions) as well as systems containing large molecules such as hydrogels. For the…
Mechanistic learning, the synergistic combination of knowledge-driven and data-driven modeling, is an emerging field. In particular, in mathematical oncology, the application of mathematical modeling to cancer biology and oncology, the use…
Some of the key proteins essential for important cellular processes are capable of recruiting other proteins from the cytosol to phospholipid membranes. The physical basis for this cooperativity of binding is, surprisingly, still unclear.…
The mechanics of the structured particles develops. The substantiation of applicability of such mechanics for the description of processes of evolution in open nonequilibrium systems is offered. The consequences following from the equations…
A hybrid mesoscopic multi-particle collision model is used to study diffusion-influenced reaction kinetics. The mesoscopic particle dynamics conserves mass, momentum and energy so that hydrodynamic effects are fully taken into account.…
Macromolecular solubility in solvent mixtures often exhibit striking and paradoxical nature. For example, when two well miscible poor solvents for a given polymer are mixed together, the same polymer may swell within intermediate mixing…
A geometrical model which captures the main ingredients governing atom-diatom collinear chemical reactions is proposed. This model is neither near-integrable nor hyperbolic, yet it is amenable to analysis using a combination of the recently…
The appealing feature of molecular electronics is the possibility of exploiting functionality built within a single molecule. This functionality can be employed, for example, for sensing or switching purposes. Thus, ideally, the associated…