Related papers: Extended MARTINI Water Model for Heat Transfer Stu…
We compute the thermal conductivity of water within linear response theory from equilibrium molecular dynamics simulations, by adopting two different approaches. In one, the potential energy surface (PES) is derived on the fly from the…
The density matrix renormalization group is one of the most powerful numerical methods for computing ground-state properties of two-dimensional (2D) quantum lattice systems. Here we show its finite-temperature extensions are also viable for…
We investigate a one-dimensional water-like lattice model with Van der Waals and hydrogen-bond interactions, allowing for particle number fluctuations through a chemical potential. The model, defined on a chain with periodic boundary…
We present a finite-temperature extension of density matrix embedding theory (FT-DMET) for realistic crystalline systems. We describe a practical framework for constructing extended bath orbitals, solving the embedding problem, and…
In numerical modeling of the Earth System, many processes remain unknown or ill represented (let us quote sub-grid processes, the dependence to unknown latent variables or the non-inclusion of complex dynamics in numerical models) but…
Machine learning has become a central technique for modeling in science and engineering, either complementing or as surrogates to physics-based models. Significant efforts have recently been devoted to models capable of predicting field…
This paper presents a novel generative model to synthesize fluid simulations from a set of reduced parameters. A convolutional neural network is trained on a collection of discrete, parameterizable fluid simulation velocity fields. Due to…
Situations where a spontaneous process of energy or matter transfer is enhanced by an external device are widespread in nature (human sweating system, enzyme catalysis, facilitated diffusion across bio-membranes, industrial heat…
We present a new implementation of the hydrological cycle scheme into a general circulation model of the Martian atmosphere. The model includes a semi-Lagrangian transport scheme for water vapor and ice, and accounts for microphysics of…
This paper contains the latest installment of the authors' project on developing ensemble based data assimilation methodology for high dimensional fluid dynamics models. The algorithm presented here is a particle filter that combines model…
The paper considers the application of two numerical models to simulate the evolution of steep breaking waves. The first one is a Lagrangian wave model based on equations of motion of an inviscid fluid in Lagrangian coordinates. A method…
Thanks to the latest advancements in wavefront shaping, optical methods have proven crucial to achieve imaging and control light in multiply scattering media, like biological tissues. However, the stability times of living biological…
Mimicking vascular systems in living beings, designers have realized microvascular composites to achieve thermal regulation and other functionalities, such as electromagnetic modulation, sensing, and healing. Such material systems avail…
Through Monte Carlo simulations and the Associating Lattice Gas Model, the phases of a two-dimensional fluid under hydrophilic confinement are evaluated. The model, in its unconfined version, reproduces the anomalous behavior of water…
Aided by a neural network representation of the density functional theory (DFT) potential energy landscape of water in the RPBE approximation corrected for dispersion, we calculate several structural and thermodynamic properties of its…
The objective of this work is to investigate the coupling of fluid dynamics, heat transfer and mass transfer during the impact and evaporation of droplets on a heated solid substrate. A laser-based thermoreflectance method is used to…
Constructing first principles models is a challenging task for nonlinear and complex systems such as a wastewater treatment unit. In recent years, data-driven models are widely used to overcome the complexity. However, they often suffer…
This work presents a novel framework governing the development of an efficient, accurate, and transferable coarse-grained (CG) model of a polyether material. The proposed framework combines the two fundamentally different classical…
This work has been carried out to simulate a Resistive Plate Chamber and corroborate it with experimental measurements in order to develop a numerical tool for studying the performance of the device for any gas mixture. This will allow us…
This work proposes an extension of phase change and latent heat models for the simulation of metal powder bed fusion additive manufacturing processes on the macroscale and compares different models with respect to accuracy and numerical…