Related papers: Uncertainty quantification of thermal conductiviti…
Accurate prediction of rock thermal conductivity under in-situ conditions is essential for characterizing subsurface heat flow. This study presents a numerical framework based on the Lattice Element Method (LEM) for simulating the effective…
Thermodynamic Uncertainty Relations (TURs) set universal bounds linking current fluctuations to entropy production in nonequilibrium steady states. Their multidimensional generalization (MTUR) introduces matrix inequalities connecting…
In this work we present a molecular dynamics investigation of thermal transport in a silica-gallium nitride nanocomposite. A surprising enhancement of the thermal conductivity for crystalline volume fractions larger than 5% is found, which…
The operation of machine tools often demands a highly accurate knowledge of the tool center point's (TCP) position. The displacement of the TCP over time can be inferred from thermal models, which comprise a set of geometrically coupled…
We discuss our recent study of local quantum mechanical uncertainty relations in quantum many body systems. These lead to fundamental bounds for quantities such as the speed, acceleration, relaxation times, spatial gradients and the…
We perform molecular dynamics (MD) simulations with phonon spectral analysis aiming at understanding the two dimensional (2D) thermal transport in suspended and supported graphene. Within the framework of equilibrium MD simulations, we…
The predictive modeling of lattice thermal conductivity is of fundamental importance for the understanding and design of materials for a wide range of applications. Two major approaches, namely molecular dynamics (MD) simulations and…
Probabilistic graphical models are a fundamental tool in probabilistic modeling, machine learning and artificial intelligence. They allow us to integrate in a natural way expert knowledge, physical modeling, heterogeneous and correlated…
Rapid compression machines (RCMs) have been widely used in the combustion literature to study the low-to-intermediate temperature ignition of many fuels. In a typical RCM, the pressure during and after the compression stroke is measured.…
Quantum simulation methods based on density-functional theory are currently deemed unfit to cope with atomic heat transport within the Green-Kubo formalism, because quantum-mechanical energy densities and currents are inherently ill-defined…
High entropy carbides ceramics with randomly-distributed multiple principal cations have shown high temperature stability, low thermal conductivity, and possible radiation tolerance. While chemical disorder has been shown to suppress…
Using non-equilibrium molecular dynamics (NEMD) simulation, we study thermal properties of the so-called nanoporous graphene (NPG) sheet which contains a series of nanoporous in an ordered way and was synthesized recently (Science 360…
Computational hemodynamics models are becoming increasingly useful in the management and prognosis of complex, multiscale pathologies, including those attributed to the development of pulmonary vascular disease. However, diseases like…
Transport properties of liquid methanol and ethanol are predicted by molecular dynamics simulation. The molecular models for the alcohols are rigid, non-polarizable and of united-atom type. They were developed in preceding work using…
Machine-learning models of atomic-scale interactions achieve the accuracy of the quantum mechanical calculations on which they are trained, but at a dramatically lower computational cost. Their predictions can be made trustworthy by…
Defect formation in LiF, which is used as an observation window in ramp and shock experi- ments, has significant effects on its transmission properties. Given the extreme conditions of the experiments it is hard to measure the change in…
We derive a thermodynamic uncertainty relation (TUR) under quantum continuous measurement and feedback control. By incorporating the quantum-classical-transfer entropy, which quantifies the information gained by continuous measurement, we…
Non-equilibrium (NE) molecular dynamics (MD), or NEMD, gives a "direct" simulation of thermal conductivity kappa. Heat H(x) is added and subtracted in equal amounts at different places x. After steady state is achieved, the temperature T(x)…
Multiple hypotheses/models have been put forward regarding the cooling history of the Earth. The search for life beyond Earth has brought these models into a new light as they connect to one of the two energy sources life can tap. The…
Time-energy uncertainty relation (TEUR) plays a fundamental role in quantum mechanics, as it allows to grasp peculiar aspects of a variety of phenomena based on very general principles and symmetries of the theory. Using the Mandelstam-Tamm…