相关论文: Dimer Metadynamics
We propose two efficient algorithms for configurational sampling of systems with rough energy landscape. The first one is a new method for the determination of the multicanonical weight factor. In this method a short replica-exchange…
Nonlinearities and instabilities in mechanical structures have shown great promise for embedding advanced functionalities. However, simulating structures subject to nonlinearities can be challenging due to the complexity of their behavior,…
In this study, one-dimensional systems of masses connected by springs, i.e., spring-chain systems, are investigated numerically. The average kinetic energy of chain-end particles of these systems is larger than that of other particles,…
We present the idea of intertwining of two diffusions by Feynman-Kac operators. We present some variations and implications of the method and give examples of its applications. Among others, it turns out to be a very useful tool for finding…
In this paper we combine two powerful computational techniques, well-tempered metadynamics and time lagged independent component analysis. The aim is to develop a new tool for studying rare events and exploring complex free energy…
The dynamics of dry active matter have implications for a diverse collection of biological phenomena spanning a range of length and time scales, such as animal flocking, cell tissue dynamics, and swarming of inserts and bacteria. Uniting…
We solve the random energy model when the energies of the configurations take only integer values. In the thermodynamic limit, the average overlaps remain size dependent and oscillate as the system size increases. While the extensive part…
We present a method to sample reactive pathways via biased molecular dynamics simulations in trajectory space. We show that the use of enhanced sampling techniques enables unconstrained exploration of multiple reaction routes. Time…
The double distribution function approach is an efficient route towards extension of kinetic solvers to compressible flows. With a number of realizations available, an overview and comparative study in the context of high speed compressible…
A four-way coupling scheme for the direct numerical simulation of particle-laden flows is developed and analyzed. It employs a novel adaptive multi-relaxation time lattice Boltzmann method to simulate the fluid phase efficiently. The…
Generally, multi-particle spring system is an important and widely used physical model. However, with the increase of the number of particles, the difficulty of solving the kinematic trajectory of the particles becomes more and more…
Bead spring models for polymers in solution are nonlinear if either the finite extensibility of the polymer, excluded volume effects or hydrodynamic interactions between polymer segments are taken into account. For such models we use a…
Quantum annealing aims to provide a faster method for finding the minima of complicated functions, compared to classical computing, so there is an increasing interest in the relaxation dynamics of quantum spin systems. Moreover, it is known…
Coupled, dynamical spin-lattice models provide a unique test ground for simulations investigating the finite-temperature magnetic properties of materials under the direct influence of the lattice vibrations. These models are constructed by…
The wrapping equilibria of one and two adsorbing cylinders are studied along a semi-flexible filament (polymer) due to the interplay between elastic rigidity and short-range adhesive energy between the cylinder and the filament. We show…
We investigate the mechanism of chain exchange in diblock copolymer micelles using two distinct yet complementary simulation techniques. First, enhanced sampling method is combined with coarse-grained molecular dynamics to compute a…
We show that a mesoscopic system such as Feynman's ratchet may operate as a heat pump, and clarify a underlying physical picture. We consider a system of a particle moving along an asymmetric periodic structure . When put into a contact…
The spring-mass system studied in undergraduate physics laboratories may exhibit complex dynamics due to the simultaneous action of gravitational and elastic forces in addition to air friction. In the first part of this paper, we describe a…
The pseudopotential and free energy models are two popular extensions of the lattice Boltzmann method for multiphase flows. Until now, they have been developed apart from each other in the literature. However, important questions about…
We address ourselves to a class of systems composed of two coupled subsystems without any intra-subsystem interaction: itinerant Fermions and localized Bosons on a lattice. Switching on an interaction between the two subsystems leads to…