Related papers: Molecular Dynamics Simulations of NMR Relaxation a…
The understanding of the kinetic properties of hydrogen (isotopes) adatoms on graphene is important in many fields. The kinetic properties of hydrogen-isotope (H, D and T) monomers were simulated using a composite method consisting of…
Entangled networks of stiff biopolymers exhibit complex dynamic response, emerging from the topological constraints that neighboring filaments impose upon each other. We propose a class of reference models for entanglement dynamics of stiff…
The longitudinal response of single semiflexible polymers to sudden changes in externally applied forces is known to be controlled by the propagation and relaxation of backbone tension. Under many experimental circumstances, realized, e.g.,…
We studied the dynamics of isotropic-nematic transitions in liquid crystalline polymers by integrating time-dependent Ginzburg-Landau equations. In a concentrated solution of rodlike polymers, the rotational diffusion constant Dr of the…
The Rouse-Zimm equation for the position vectors of beads mapping the polymer is generalized by taking into account the viscous aftereffect and the hydrodynamic noise. For the noise, the random fluctuations of the hydrodynamic tensor of…
Electromagnetically propelled helical nanoswimmers offer great potential for nanorobotic applications. Here, the effect of confinement on their propulsion is characterized using lattice-Boltzmann simulations. Two principal mechanisms give…
Using extensive Monte Carlo (MC) and molecular dynamics (MD) simulations, we investigate how spatial confinement affects molecular organization within thin films of the nematic twist-bend ($\mathrm{N_{TB}}$) phase. Our simulations show that…
Degradation in performances of air conditioners and refrigerators is caused by a frost formation and adhesion on the surface. In the present study, by means of the classical molecular dynamics simulation, we investigate how and how much the…
Phoretic particles self-propel using self-generated physico-chemical gradients at their surface. Within a suspension, they interact hydrodynamically by setting the fluid around them into motion, and chemically by modifying the chemical…
Discrete element method simulations of confined bidisperse granular shear flows elucidate the balance between diffusion and segregation that can lead to either mixed or segregated states, depending on confining pressure. Results indicate…
The temperature dependence of the site-dependent nuclear spin relaxation time T_1 around vortices is studied in s-wave and d-wave superconductors.Reflecting low energy electronic excitations associated with the vortex core, temperature…
The detection of electron motion and electronic wavepacket dynamics is one of the core goals of attosecond science. Recently, choosing the nitric oxide (NO) molecule as an example, we have introduced and demonstrated a new experimental…
Most theoretical treatments of Nuclear Magnetic Resonance (NMR) assume ideal smooth geometries (i.e. slabs, spheres or cylinders) with well-defined surface-to-volume ratios (S/V). This same assumption is commonly adopted for naturally…
This work describes the behaviour of water molecules in 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid under nanoconfinement between graphene sheets. By means of molecular dynamics simulations, an adsorption of water molecules…
Characteristics of relaxed density profile and conformation of polymer chains are studied by a Monte Carlo simulation on a discrete lattice in three dimensions using different segmental (kink-jump $K$, crank-shaft $C$, reptation $R$)…
The spin dynamics are calculated for a model system consisting of magnetically soft, layered nanomagnets, in which two ferromagnetic (F) cylindrical dots, each with a magnetic vortex ground state, are separated by a non-magnetic spacer (N).…
In the presented work we study, by means of numerical simulations, the behaviour of a suspension of active ring polymers in the bulk and under lateral confinement. When changing the separation between the confining planes and the polymers'…
We present results of theoretical study and numerical calculation of the dynamics of molecular liquids based on combination of the memory equation formalism and the reference interaction site model - RISM. Memory equations for the site-site…
We study the diffusion of a linear polymer in the presence of permeable membranes without excluded volume interactions, using scaling theory and Monte Carlo simulations. We find that the average time it takes for a chain with polymerization…
Based on the random phase approximation, we develop a molecular theory of self-coacervation in zwitterionic polymer solutions. We show that the interplay between the volume interactions of the monomeric units and electrostatic correlations…