Related papers: Atomistic Modelling of Energy Dissipation in Nanos…

The miniaturization of gears towards the nanoscale is a formidable task posing a variety of challenges to current fabrication technologies. In context, the understanding, via computer simulations, of the mechanisms mediating the transfer of…

A nanoscale-sized Stirling engine with an atomistic working fluid has been modeled using molecular dynamics simulation. The design includes heat exchangers based on thermostats, pistons attached to a flywheel under load, and a regenerator.…

First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…

Lubricants are widely used in macroscopic mechanical systems to reduce friction and wear. However, on the microscopic scale, it is not clear to what extent lubricants are beneficial. Therefore, in this study, we consider two diamond…

The main physical features and operating principles of isothermal nanomachines in microworld are reviewed, which are common for both classical and quantum machines. Especial attention is paid to the dual and constructive role of dissipation…

While molecular machines play an increasingly significant role in nanoscience research and applications, there remains a shortage of investigations and understanding of the molecular gear (cogwheel), which is an indispensable and…

Understanding energy dissipation and transport in nanoscale structures is of great importance for the design of energy-efficient circuits and energy-conversion systems. This is also a rich domain for fundamental discoveries at the…

Understanding energy transport at the nanoscale is an open and fundamental challenge in the molecular sciences with direct implications for the design of new electronics, computing devices, and materials. While nanoscale energy transport…

We introduce a new approach to build microscopic engines on the atomic scale that move translationally or rotationally and can perform useful functions such as pulling of a cargo. Characteristic of these engines is the possibility to…

Thermodynamics of nanoscale devices is an active area of research. Despite their noisy surrounding they often produce mechanical work (e.g. micro-heat engines), display rectified Brownian motion (e.g. molecular motors). This invokes…

Atomic and single-molecule junctions represent the ultimate limit to the miniaturization of electrical circuits. They are also ideal platforms to test quantum transport theories that are required to describe charge and energy transfer in…

Manipulating and coupling molecule gears is the first step towards realizing molecular-scale mechanical machines. Here, we theoretically investigate the behavior of such gears using molecular dynamics simulations. Within a nearly rigid-body…

We discuss how simulations of mechanical properties of materials require descriptions at many different length scales --- from the nanoscale where an atomic description is appropriate, through a mesoscale where dislocation based…

Compared to nanoscale friction of translational motion, the mechanisms of rotational friction have received less attention. Such motion becomes an important issue for the miniaturization of mechanical machineries which often involve…

Molecular dynamics simulations are used to model the thermal properties of a fluid containing solid nanoparticles (nanofluid). The flexibility of molecular simulation allows us to consider the effects of particle mass, particle-particle and…

A current-carrying resonant nanoscale device, simulated by non-adiabatic molecular dynamics, exhibits sharp activation of non-conservative current-induced forces with bias. The result, above the critical bias, is generalized rotational…

Understanding molecular structure, dynamics, and reactivity requires bridging processes that occur across widely separated time scales. Conventional molecular dynamics simulations provide atomistic resolution, but their femtosecond time…

Energy transfer during molecular collisions on metal surfaces plays a pivotal role in a host of critical interfacial processes. Despite significant efforts, our understanding of relevant energy transfer mechanisms, even in an…

Mirroring their role in electrical and optical physics, two-dimensional crystals are emerging as novel platforms for fluid separations and water desalination, which are hydrodynamic processes that occur in nanoscale environments. For…

Atomistic modelling of magnetic materials provides unprecedented detail about the underlying physical processes that govern their macroscopic properties, and allows the simulation of complex effects such as surface anisotropy, ultrafast…