Related papers: Conformational isomerization dynamics in solvent v…
Conformational isomers or conformers of molecules play a decisive role in chemistry and biology. However, experimental methods to investigate chemical reaction dynamics are typically not conformer-sensitive. Here, we report on a gas-phase…
We study fluid structure and water-like anomalies of a system constituted by dimeric particles interacting via a purely repulsive core-softened potential by means of integral equation theories. In our model, dimers interact through a…
Physical kinetic roughening processes are well known to exhibit universal scaling of observables that fluctuate in space and time. Are there analogous dynamic scaling laws that are unique to the chemical reaction mechanisms available…
We study active agents embedded in bulk or in confinement explicitly considering hydrodynamics and simulating the swimmers via an implementation inspired by the squirmer model. We develop a Dissipative Particle Dynamics scheme for the…
We explore dynamic structural superlubricity for the case of a relatively large contact area, where the friction force is proportional to the area (exceeding $\sim 100\,nm^2$) experimentally, numerically, and theoretically. We use a setup…
Brownian motion with coordinate dependent damping and diffusivity is ubiquitous. Understanding equilibrium of a Brownian particle with coordinate dependent diffusion and damping is a contentious area. In this paper, we present an…
For a detailed understanding of chemical processes in nature and industry, we need accurate models of chemical reactions in complex environments. While Eyring transition state theory is commonly used for modeling chemical reactions, it is…
Crystallization kinetics has features that are universal and independent of the type of crystallized system. The possibility of using scaling relations to describe the temperature dependences of the surface self-diffusion coefficient $D_s$,…
According to Stokes' law, a moving solid surface experiences dissipation that is linearly related to its velocity and the viscosity of the medium. This linear dependence on viscosity forms the basis for many characterization techniques for…
Based on the trajectories of the separation between water molecule pairs from MD simulations, we investigate the bond breakage dynamics in bulk water. From the spectrum of mean first-passage times, the Fokker-Planck equation allows us to…
Molecular dynamics simulations were conducted to investigate the dynamic properties of melts of nonconcatenated ring polymers and compared to melts of linear polymers. The longest rings were composed of N=1600 monomers per chain which…
Suspension of particles in a fluid solvent are ubiquitous in nature, for example, water mixed with sugar or bacteria self-propelling through mucus. Particles create local flow perturbations that can modify drastically the effective…
We study a model of rolling particles subject to stochastic fluctuations, which may be relevant in systems of nano- or micro-scale particles where rolling is an approximation for strong static friction. We consider the simplest possible…
The origin and dynamical evolution of isoscaling was studied using classical molecular dynamics simulations of ${}^{40}$Ca + ${}^{40}$Ca, ${}^{48}$Ca + ${}^{48}$Ca, and ${}^{52}$Ca + ${}^{52}$Ca, at beam energies ranging from $20 \ MeV/A$…
The coupling between dilatation and vorticity, two coexisting and fundamental processes in fluid dynamics is investigated here, in the simplest cases of inviscid 2D isotropic Burgers and pressureless Euler-Coriolis fluids respectively…
The analysis of the dynamics of tracer particles in a complex bath can provide valuable information about the microscopic behaviour of the bath. In this work, we study the dynamics of a forced tracer in a colloidal bath by means of Langevin…
We present Molecular Dynamics simulations of one- and two-dimensional bead-spring models sliding on incommensurate substrates. We investigate how sliding friction is affected by interaction anharmonicity and structural defects. In their…
We study the intrinsic friction of monolayers adsorbed on solid surfaces from a gas phase or vapor. Within the framework of the Langmuir model of delocalized adsorption, we calculate the resistance offered by the mobile adsorbate's…
The influence of an external flow on the relaxation dynamics of a single polymer is investigated theoretically and numerically. We show that a pronounced dynamical slowdown occurs in the vicinity of the coil-stretch transition, especially…
This paper is the fourth in a series devoted to identifying and explaining the properties of strongly correlating liquids, i.e., liquids where virial and potential energy correlate better than 90% in their thermal equilibrium fluctuations…