相关论文: Rupture of multiple parallel molecular bonds under…
We present the Multi-Particle-Collision (MPC) dynamics approach to simulate properties of low-dimensional systems. In particular, we illustrate the method for a simple model: a one-dimensional gas of point particles interacting through…
A phase diagram for a one dimensional fiber bundle model is constructed with a continuous variation in two parameters guiding dynamics of the model: strength of disorder and system size. We monitor the successive events of fiber rupture in…
The shear response of soft solids can be modeled with linear elasticity, provided the forcing is slow and weak. Both of these approximations must break down when the material loses rigidity, such as in foams and emulsions at their…
The resistance to fracture of reversible biopolymer hydrogels is an important control factor of the cutting/slicing and eating characteristics of food gels. It is also critical for their utilization in tissue engineering, for which…
Dissociative electron attachment, that is, the cleavage of chemical bonds induced by low-energy electrons, is difficult to model with standard quantum-chemical methods because the involved anions are not bound but subject to autodetachment.…
Exploring and understanding the protein-folding problem has been a long-standing challenge in molecular biology. Here, using molecular dynamics simulation, we reveal how parallel distributed adjacent planar peptide groups of unfolded…
Two generically different but universal dynamical quantum many-body behaviors are discovered by probing the stability of trapped fragmented bosonic systems with strong repulsive finite/long range inter-particle interactions. We use…
The dynamics of elastocapillary thinning in high molecular weight polymer solutions are re-examined using high-speed digital video microscopy. At long times, the evolution of the viscoelastic thread deviates from self-similar exponential…
The dynamics of rapid brittle cracks is commonly studied in the framework of linear elastic fracture mechanics where nonlinearities are neglected. However, recent experimental and theoretical work demonstrated explicitly the importance of…
Cracks are created by massive breakage of molecular or atomic bonds. The latter, in its turn, leads to the highly localized loss of material, which is the reason why even closed cracks are visible by a naked eye. Thus, fracture can be…
Using the atomic force microscope based break junction approach, applicable to metal point contacts and single molecule junctions, measurements can be repeated thousands of times resulting in rich data sets characterizing the properties of…
Much of our mechanistic understanding of the functions of biological macromolecules is based on static structural experiments, which can be modelled either as single structures or conformational ensembles. While these provide us with…
A quantitative model of the mobility of functionalized particles at the interface is pivotal to understanding important systems in biology and nanotechnology. In this work, we investigate the emerging dynamics of particles anchored through…
We simulate the collision of atomic clusters with a weakly attractive surface using molecular dynamics in a regime between soft-landing and fragmentation, where the cluster undergoes large deformation but remains intact. As a function of…
We have developed a kinetic theory of hard needles undergoing binary collisions with loss of energy due to normal and tangential restitution. In addition, we have simulated many particle systems of granular hard needles. The theory, based…
Thermal unfolding of proteins is compared to folding and mechanical stretching in a simple topology-based dynamical model. We define the unfolding time and demonstrate its low-temperature divergence. Below a characteristic temperature,…
Protein molecules often self-assemble by means of non-covalent physical bonds to form extended filaments, such as amyloids, F-actin, intermediate filaments, and many others. The kinetics of filament growth is limited by the disassembly…
Aggregation of like-charged polymers is widely observed in biological and soft matter systems. In many systems, bundles are formed when a short-range attraction of diverse physical origin like charge-bridging, hydrogen-bonding or…
We study how the loading rate, specimen geometry and microstructural texture select the dynamics of a crack moving through an heterogeneous elastic material in the quasi-static approximation. We find a transition, fully controlled by two…
Molecular dynamics simulation methods are used to study the folding of polymer chains into packed cubic states. The polymer model, based on a chain of linked sites moving in the continuum, includes both excluded volume and torsional…