相关论文: Molecular Dynamics Modeling of Epoxy Resins using …

Developing accurate and efficient coarse-grained representations of proteins is crucial for understanding their folding, function, and interactions over extended timescales. Our methodology involves simulating proteins with molecular…

Phospholipid monolayers at the air-water interface serve as model systems for various biological interfaces, e.g. lung surfactant layers and outer leaflets of cell membranes. Although the dynamical (viscoelastic) properties of these…

It is well known that domain-decomposition-based multiscale mixed methods rely on interface spaces, defined on the skeleton of the decomposition, to connect the solution among the non-overlapping subdomains. Usual spaces, such as…

The computational modeling of high-speed flows (e.g. hypersonic) and space plasmas is characterized by a plethora of complex physical phenomena, in particular involving strong oblique shocks, bow shocks and/or shock waves boundary layer…

An approach to the mechanical behaviour of textile composites at the scale of their constituting fibres, using an implicit finite element simulation code, is proposed in this chapter. The approach is based on efficient methods and…

We present a highly efficient molecular dynamics scheme for calculating the concentration profile of dopants implanted in group-IV alloy, and III-V zinc blende structure materials. Our program incorporates methods for reducing computational…

Various physics observables can be determined from the localisation of distinct edge-like features in distributions of measurement values. In this paper, we address the observation that neither differentiating nor fitting the measured…

Quantum mechanics based ab-initio molecular dynamics (MD) simulation schemes offer an accurate and direct means to monitor the time-evolution of materials. Nevertheless, the expensive and repetitive energy and force computations required in…

We systematically validate the static local mesh refinement capabilities of a recently proposed IMEX-DG scheme implemented in the framework of the deal.II library. Non-conforming meshes are employed in atmospheric flow simulations to…

A novel mathematical model for fiber-reinforced materials is proposed. It is based on a 1-dimensional beam model for the thin fiber structures, a flexible and general 3-dimensional elasticity model for the matrix and an overlapping domain…

To address the computational challenges of ab initio molecular dynamics and the accuracy limitations of empirical force fields, the introduction of machine learning force fields has proven effective in various systems including metals and…

Machine learning force fields possess unprecedented potential in achieving both accuracy and efficiency in molecular simulations. Nevertheless, their application in organic systems is often hindered by structural collapse during simulation…

One of the ultimate goals of computational modeling in condensed matter is to be able to accurately compute materials properties with minimal empirical information. First-principles approaches such as the density functional theory (DFT)…

Driven by the urgent demand for efficient cooling in microelectronics and advanced thermal management systems, difluoromethane (R32/CH2F2) has emerged as a promising candidate owing to its favorable thermophysical properties, including high…

Polymer composite performance depends significantly on the polymer matrix, additives, processing conditions, and measurement setups. Traditional physics-based optimization methods for these parameters can be slow, labor-intensive, and…

In the paper, we present an integrated data-driven modeling framework based on process modeling, material homogenization, mechanistic machine learning, and concurrent multiscale simulation. We are interested in the injection-molded short…

We present a multimodal deep learning (MDL) framework for predicting physical properties of a 10-dimensional acrylic polymer composite material by merging physical attributes and chemical data. Our MDL model comprises four modules,…

Hybrid particle-field methods are computationally efficient approaches for modelling soft matter systems. So far applications of these methodologies have been limited to constant volume conditions. Here, we reformulate particle-field…

Refractive index matching (RIM) is a powerful tool for multiphase flow studies as it eliminates optical distortions and enables high-fidelity tomographic measurements near solid-fluid interfaces of freely moving solids in the flow. However,…

Understanding stress-strain behavior of asphalt pavement under repetitive traffic loading is of critical importance to predict pavement performance and service life. For viscoelastic materials, the stress-strain relationship can be…