Related papers: Dynamical dimer method for the determination of tr…
We formulate the configurational partition function for dendrimers, taking explicit account of their conformations and segmental interactions. Two approximate schemes are presented, one based on the effective dendrimer-dendrimer…
The Wigner crystal on liquid He accompanies with periodic corrugation of the He surface; dimples. The dynamics of the crystal is coupled with the motion and the deformation of the dimples. Nonlinear phenomena found in AC Corbino…
Atomic scale simulations at finite temperature are an ideal approach to study the thermodynamic properties of magnetic transition metals. However, the development of interatomic potentials explicitly taking into account magnetic variables…
We present approaches for the study of fluid-structure interactions subject to thermal fluctuations. A mixed mechanical description is utilized combining Eulerian and Lagrangian reference frames. We establish general conditions for…
Metadynamics is a commonly used and successful enhanced sampling method. By the introduction of a history dependent bias which depends on a restricted number of collective variables(CVs) it can explore complex free energy surfaces…
The effects of flexibility and chemical composition in the variation of the glass transition temperature are obtained by using the Lindemann criteria, that relates melting temperature with atomic vibrations. Using this criteria and that…
Using the damped pendulum system we introduce the averaging method to study the periodic solutions of a dynamical system with small perturbation. We provide sufficient conditions for the existence of periodic solutions with small amplitude…
In the article the authors present a numerical method for modelling a laminar-turbulent transition in magnetohydrodynamic flows. The equations in the small magnetic Reynolds numbers approach is considered. Speed, pressure and electrical…
We extend the phase field crystal model to accommodate exact atomic configurations and vacancies by requiring the order parameter to be non-negative. The resulting theory dictates the number of atoms and describes the motion of each of…
Recent experiments (Guan et al. 2016a,b) showed many interesting phenomena on dynamic contact angle hysteresis while there is still a lack of complete theoretical interpretation. In this work, we study the time averaging of the apparent…
The theory underlying the Car-Parrinello extended-lagrangian approach to {\em ab initio} molecular dynamics (CPMD) is reviewed and reexamined using 'heavy' ice as a test system. It is emphasized that the adiabatic decoupling in CPMD is not…
Fluid polyamorphism, the existence of multiple amorphous fluid states in a single-component system, has been observed or predicted in a variety of substances. A remarkable example of this phenomenon is the fluid-fluid phase transition in…
A method previously proposed for calculating the radius of gyration and the intrinsic viscosity of dendrimers is modified to give a more accurate description of existing experimental data. The new method includes some features that were not…
Equation of state for chromium nitride has been debated in the literature in connection with a proposed collapse of its bulk modulus following the pressure induced transition from the paramagnetic cubic phase to the antiferromagnetic…
Landauer's formula is the standard theoretical tool to examine ballistic transport in nano- and meso-scale junctions, but it necessitates that any variation of the junction with time must be slow compared to characteristic times of the…
The sliding friction of a dimer moving over a periodic substrate and subjected to an external force is studied in the steady state for arbitrary temperatures within a one-dimensional model. Nonlinear phenomena that emerge include dynamic…
The nonlinear dynamics of a microbeam-rigid body gyroscope are investigated by using a continuation method. To study the nonlinear dynamics of the system, the Lagrangian of the system is discretized and the reduced-order model is obtained.…
We propose a theory of the dynamics of polymers in dilute solution, in which the popular Zimm and Rouse models are limiting cases of infinitely large and small draining parameter. The equation of motion for the polymer segments beads) is…
Absorbing-boundary-condition method and its applications to nuclear responses and breakup reactions are reported. The method facilitates calculations of the continuum states in the coordinate space of many degrees of freedom. Properties of…
We present a solution to the conservation form (Eulerian form) of the quantum hydrodynamic equations which arise in chemical dynamics by implementing a mixed/discontinuous Galerkin (MDG) finite element numerical scheme. We show that this…