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The synthesis of methanol from captured carbon dioxide and green hydrogen could be a promising replacement for the current fossil-based production. The major energy input and cost driver for such a process is the electricity for hydrogen…
This work is devoted to the investigation of nontrivial transport properties in many-body quantum systems. Precisely, we study transport in the steady state of spin-1/2 Heisenberg XXZ chains, driven out of equilibrium by two magnetic baths…
We study dynamics of a classical particle in a one-dimensional potential, which is composed of two periodic components, that are time-independent, have equal amplitudes and periodicities. One of them is externally driven by a random force…
On the basis of the transport features and experimental phenomena observed in studies of molecular motors, we proposea double-temperature ratchet model of coupled motors to reveal the dynamical mechanism of cooperative transport of motors…
In a previous paper we have shown that Newton's third law cannot strictly hold in a distributed system of which the different parts are at a finite distance from each other. This is due to the finite speed of signal propagation which cannot…
In this work, we analytically examine the validity of molecular dynamics for a soft potential system by considering a simple one-dimensional system with a piecewise continuous linear repulsive potential wall having a constant slope $a$. We…
We study compressible fluid flow in narrow two-dimensional channels using a novel molecular dynamics simulation method. In the simulation area, an upstream source is maintained at constant density and temperature while a downstream…
The effective classical/quantum dynamics of a particle constrained on a closed line embedded in a higher dimensional configuration space is analyzed. By considering explicit examples it is shown how different reduction mechanisms produce…
The rovibrational kinetic energy for an arbitrary number of rigid molecules is computed. The result has the same general form as the kinetic energy in the molecular rovibrational Hamiltonian, although certain quantities are augmented to…
By combining methods of kinetic and density functional theory, we present a description of molecular fluids which accounts for their microscopic structure and thermodynamic properties as well as for the hydrodynamic behavior. We focus on…
Controlled activity of active entities interacting with a passive environment can generate emergent system-level phenomena, positioning such systems as promising platforms for potential downstream applications in targeted drug delivery,…
Chemical reactions involve the movement of charges, and this work presents a mathematical model for describing chemical reactions in electrolytes. The model is developed using an energy variational method that aligns with classical…
Molecular dynamics (MD) has become a powerful tool for studying biophysical systems, due to increasing computational power and availability of software. Although MD has made many contributions to better understanding these complex…
The area of stochastic heat engines using active particles has attracted a lot of attention recently. They have been shown to exhibit advantages over engines using passive particles. In this work, we use multiple self-propelling particles…
In ours days data centers provide the global community an indispensable service: nearly unlimited access to almost any kind of information we can imagine by supporting most Internet services such as: Web hosting and E-commerce services.…
In this paper, we present a disassemble-and-pack approach for a mechanism to seek a box which contains total mechanical parts with high space utilization. Its key feature is that mechanism contains not only geometric shapes but also…
Most computer simulations of molecular dynamics take place under equilibrium conditions--in a closed, isolated system, or perhaps one held at constant temperature or pressure. Sometimes, extra tensions, shears, or temperature gradients are…
This paper introduces a simulation study of fluid actuated multi-driven closed system as spherical mobile robot called "RollRoller". Robot's mechanism design consists of two essential parts: tubes to lead a core and mechanical controlling…
We show that the combination of molecular chirality and phase-controlled driving can lead to rectification of vibrational energy transfer. We demonstrate this effect using classical models of (1) a single helical chain and (2) a more…
Molecular motor proteins serve as an essential component of intracellular transport by generating forces to haul cargoes along cytoskeletal filaments. Two species of motors that are directed oppositely (e.g. kinesin, dynein) can be attached…