Related papers: Accelerating first-principles molecular-dynamics t…
Numerical simulation of fluids plays an essential role in modeling many physical phenomena, such as weather, climate, aerodynamics and plasma physics. Fluids are well described by the Navier-Stokes equations, but solving these equations at…
A nanophononic metamaterial is a new type of nanostructured material that features an array, or a forest, of intrinsically distributed resonating substructures. Each substructure exhibits numerous local resonances, each of which may…
Context: Thermal conductivity provides important contributions to the energy evolution of the upper solar atmosphere, behaving as a non-linear concentration-dependent diffusion equation. Recently, different methods have been offered as…
Polymer nanofibers with high thermal conductivities and outstanding thermal stabilities are highly desirable in heat transfer-critical applications such as thermal management, heat exchangers and energy storage. In this work, we unlock the…
Molecular dynamics simulations have emerged as a potent tool for investigating the physical properties and kinetic behaviors of materials at the atomic scale, particularly in extreme conditions. Ab initio accuracy is now achievable with…
Disordered forms of carbon are an important class of materials for applications such as thermal management. However, a comprehensive theoretical understanding of the structural dependence of thermal transport and the underlying microscopic…
Autonomous space systems operating in extreme thermal environments require accurate and efficient thermal modeling to support both pre-mission system design and onboard autonomy. For lunar rovers, large temperature gradients, radiative heat…
Aerosol injectors applied in single-particle diffractive imaging experiments demonstrated their potential in efficiently delivering nanoparticles with high density. Continuous optimization of injector design is crucial for achieving…
We present the state-of-the-art theoretical modeling, molecular simulation, and coarse-graining strategies for the transport of gases and liquids in nanoporous materials (pore size 1-100 nm). Special emphasis is placed on the transport of…
Molecular dynamics (MD) simulations are powerful tools for elucidating the macroscopic physical properties of materials from microscopic atomic behaviors. However, the massive, high-dimensional datasets generated by MD simulations pose a…
We present molecular dynamics calculations of the thermal conductivity and viscosities of a model colloidal suspension with colloidal particles roughly one order of magnitude larger than the suspending liquid molecules. The results are…
Molecular dynamics simulations are an important tool for describing the evolution of a chemical system with time. However, these simulations are inherently held back either by the prohibitive cost of accurate electronic structure theory…
A tutorial introduction to the technique of Molecular Dynamics (MD) is given, and some characteristic examples of applications are described. The purpose and scope of these simulations and the relation to other simulation methods is…
The thermal conductivity of nanometric objects or nanostructured materials can be determined using non equilibrium molecular dynamics (NEMD) simulations. The technique is simple in its principle, and resembles a numerical guarded hot plate…
Presented here is a nanowire model, consisting of coupled elastic membranes with the purpose of investigating thermal transport in quasi-one-dimensional quantum systems. The vibrations of each elastic membrane are quantized and the flow of…
Simulation of transport properties of confined, low-dimensional fluids can be performed efficiently by means of Multi-Particle Collision (MPC) dynamics with suitable thermal-wall boundary conditions. We illustrate the effectiveness of the…
Heat conduction and radiation are two of the three fundamental modes of heat transfer, playing a critical role in a wide range of scientific and engineering applications ranging from energy systems to materials science. However, traditional…
Molecular design requires systematic and broadly applicable methods to extract structure-property relationships. The focus of this study is on learning thermodynamic properties from molecular-liquid simulations. The methodology relies on an…
Finding amorphous polymers with higher thermal conductivity is important, as they are ubiquitous in heat transfer applications. With recent progress in material informatics, machine learning approaches have been increasingly adopted for…
Simulations are vital for understanding and predicting the evolution of complex molecular systems. However, despite advances in algorithms and special purpose hardware, accessing the timescales necessary to capture the structural evolution…