相关论文: $\mathcal {C}-$IBI: Targeting cumulative coordinat…

This paper addresses non-convex constrained optimization problems that are characterized by a scalar complicating constraint. We propose an iterative bisection method for the dual problem (DualBi Algorithm) that recovers a feasible primal…

Coarse-grained (CG) models are simplified representations of soft matter systems that are commonly employed to overcome size and time limitations in computational studies. Many approaches have been developed to construct and parametrise…

We introduce a closure model for coarse-grained kinetic theories of polar active fluids. Based on a quasi-equilibrium approximation of the particle distribution function, the model closely captures important analytical properties of the…

One of the key aspects governing the mechanical performance of composite materials is debonding: the local separation of reinforcing constituents from matrix when the interfacial strength is exceeded. In this contribution, two strategies to…

We study the inverse problem of tuning interaction parameters between charged colloidal particles interacting with a hard-core repulsive Yukawa potential, so that they assemble into specified crystal structures. Here, we target the…

We study the slightly compressible Darcy-Forchheimer equations modeling gas flow in porous media, particularly in applications related to combustion processes. The equations are discretized in time using the backward Euler method and in…

Diffusion and flow models achieve high generative quality but remain computationally expensive due to slow multi-step sampling. Distillation methods accelerate them by training fast student generators, yet most existing objectives lack a…

Despite the significant increase in computational power, molecular modeling of protein structure using classical all-atom approaches remains inefficient, at least for most of the protein targets in the focus of biomedical research. Perhaps…

Water is a notoriously difficult substance to model both accurately and efficiently. Here, we focus on descriptions with a single coarse-grained particle per molecule using the so-called Approximate Non-Conformal (ANC) and generalized…

In this study, we focus on the modelling of coupled systems of shallow water flows and solute transport with source terms due to variable topography and friction effect. Our aim is to propose efficient and accurate numerical techniques for…

Increasing the efficiency of materials design and discovery remains a significant challenge, especially given the prohibitively large size of chemical compound space. The use of a chemically transferable coarse-grained model enables…

We propose a method for estimating the posterior distribution of a standard geostatistical model. After choosing the model formulation and specifying a prior, we use normal mixture densities to approximate the posterior distribution. The…

Coarse graining techniques play an essential role in accelerating molecular simulations of systems with large length and time scales. Theoretically grounded bottom-up models are appealing due to their thermodynamic consistency with the…

A numerical tool relying on sharp Immersed Boundary Method (IBM) is developed for the analysis of aerospace applications. The method, which is conceived for application using segregated solvers relying on implicit time discretization, uses…

Mesoscopic numerical simulation has become an important tool in thermal management and energy harvesting at the micro/nano scale, where the Fourier's law failed. However, it is not easy to efficiently solve the phonon Boltzmann transport…

The lattice-Boltzmann method (LBM) and its variants have emerged as promising, computationally efficient and increasingly popular numerical methods for modelling complex fluid flow. However, it is acknowledged that the method can…

This study presents a systematic machine learning approach for creating efficient hybrid models and discovering sorption uptake models in non-linear advection-diffusion-sorption systems. It demonstrates an effective method to train these…

We present new results building on the conservative deterministic spectral method for the space inhomogeneous Boltzmann equation developed by Gamba and Tharkabhushaman. This approach is a two-step process that acts on the weak form of the…

In this paper, we consider resource allocation for a collaborative integrated sensing and communication (ISAC) scenario, in which distributed smart devices can be scheduled to perform sensing and transmit their sensing features to a fusion…

A model is presented for the solution of electrokinetic phenomena of colloidal suspensions in fluid mixtures. We solve the discrete Boltzmann equation with a BGK collision operator using the lattice Boltzmann method to simulate binary fluid…