Related papers: Simulational nanoengineering: Molecular dynamics i…
We propose a four-component molecular model of bitumen. The model includes realistic chemical constituents and introduces a coarse-graining level that suppresses the highest frequency modes. Molecular dynamics simulations of the model are…
Magnetic molecules, modelled as finite-size spin systems, are test-beds for quantum phenomena and could constitute key elements in future spintronics devices, long-lasting nanoscale memories or noise-resilient quantum computing platforms.…
We propose a theoretical model that integrates a three-level $\Lambda$-type quantum heat engine with a vibrating nanomirror, where the connection is established via a laser field. In the presence of both hot and cold thermal photonic baths,…
Atomistic theory holds the promise for the ab initio development of superalloys based on the fundamental principles of quantum mechanics. The last years showed a rapid progress in the field. Results from atomistic modeling enter…
Single atom/molecule manipulation with a scanning-tunneling-microscope (STM) tip is an innovative experimental technique of nanoscience. Using STM-tip as an engineering or analytical tool, artificial atomic-scale structures can be…
Low-temperature-differential (LTD) Stirling heat engines are able to operate with a small temperature difference between low-temperature heat reservoirs that exist in our daily lives, and thus they are considered to be an important…
A simple tight-coupling model of a molecular chemical engine is proposed. The efficiency of the chemical engine and its average velocity can be explicitly calculated. The diffusion constant is evaluated approximately using the fluctuation…
On the assumption that experimentally validated tabulated thermodynamic properties of saturated fluids published by the National Institute of Standards and Technology are accurate, a theoretical thermodynamic cycle can be demonstrated that…
Accelerated molecular dynamics (MD) simulations are implemented to model the sliding process of AFM experiments at speeds close to those found in experiment. In this study the hyperdynamics method, originally devised to extend MD time…
Chemically powered self-propelled colloids generate a motor force by converting locally a source of energy into directed motion, a process that has been explored both in experiments and in computational models. The use of active colloids as…
Molecular-scale computation is crucial for smart materials and nanoscale devices, yet creating single-molecule systems capable of complex computations remains challenging. We present a theoretical framework for a single-molecule computer…
The recent discovery that electrons in nano-scale conductors can act like a highly viscous liquid has triggered a surge of research activities investigating consequences of this surprising fact. Here we demonstrate that the electronic…
The ability to perform ab initio molecular dynamics simulations using potential energies calculated on quantum computers would allow virtually exact dynamics for chemical and biochemical systems, with substantial impacts on the fields of…
In molecular dynamics simulations, nanochannel flows are usually driven by a constant force, that aims to represent a pressure difference between inlet and outlet, and periodic boundary conditions are applied in the streamwise direction…
Molecular nanomagnets are among the first examples of spin systems of finite size and have been test-beds for addressing a range of elusive but important phenomena in quantum dynamics. In fact, for short-enough timescales the spin…
The low-temperature-differential (LTD) Stirling heat engine technology constitutes one of the important sustainable energy technologies. The basic question of how the rotational motion of the LTD Stirling heat engine is maintained or lost…
Molecular machines transduce free energy between different forms throughout all living organisms. While truly machines in their own right, unlike their macroscopic counterparts molecular machines are characterized by stochastic…
The dynamics of a rotating elastic filament is investigated using Stokesian simulations. The filament, straight and tilted with respect to its rotation axis for small driving torques, undergoes at a critical torque a strongly discontinuous…
Molecular machines described in this paper are meant to be such molecular systems that make use of conformational mobility (i.e. hindered rotation around chemical bonds and molecular construction deformations with formation and breakage of…
Optical tweezers can confine position as well as orientation of a Brownian particle by simultaneously exerting restoring force and torque on it. Here we have proposed the theoretical model of a microscopic Stirling engine, using a passive…