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Titanium carbide and nitride MXenes are two-dimensional inorganic materials that exhibit noteworthy physical and chemical properties. These materials are considered for a variety of technological applications, ranging from energy harvesting…
Machine-learning force fields enable an accurate and universal description of the potential energy surface of molecules and materials on the basis of a training set of ab initio data. However, large-scale applications of these methods rest…
The mechanical properties of metal matrix fiber-reinforced composites depend on many aspects of their structure in a complicated way. In this paper, we propose a \emph{minimalistic} approach to study interface debonding, matrix cracking,…
A non-intrusive model order reduction (MOR) method that combines features of the dynamic mode decomposition (DMD) and the radial basis function (RBF) network is proposed to predict the dynamics of parametric nonlinear systems. In many…
Many-body dissipative particle dynamics (MDPD) offers a significant speed-up in the simulation of various systems, including soft matter, in comparison with molecular dynamics (MD) simulations based on Lennard-Jones nteractions, which is…
The discovery of ferroelectricity in HfO$_2$-based thin films opens up new opportunities for using this silicon-compatible ferroelectric to realize low-power logic circuits and high-density non-volatile memories. The functional performances…
The interface of two solids in contact introduces a thermal boundary resistance (TBR), which is challenging to measure from experiments. Besides, if the interface is reactive, it can form an intermediate recrystallized or amorphous region,…
Reactive motion generation in dynamic and unstructured scenarios is typically subject to essentially static perception and system dynamics. Reliably modeling dynamic obstacles and optimizing collision-free trajectories under perceptive and…
Generating physically realistic 3D molecular structures remains a core challenge in molecular generative modeling. While diffusion models equipped with equivariant neural networks have made progress in capturing molecular geometries, they…
Electrochemical interfaces are crucial in catalysis, energy storage, and corrosion, where their stability and reactivity depend on complex interactions between the electrode, adsorbates, and electrolyte. Predicting stable surface structures…
The motion of microstructural interfaces is important in modeling materials that undergo twinning and structural phase transformations. Continuum models fall into two classes: sharp-interface models, where interfaces are singular surfaces;…
An accurate force field is the key to the success of all molecular mechanics simulations on organic polymers and biomolecules. Accuracy beyond density functional theory is often needed to describe the intermolecular interactions, while most…
Molecular dynamics simulations are used to study structure formation in simple model polymer chains that are subject to excluded volume and torsional interactions. The changing conformations exhibited by chains of different lengths under…
The concept of molecular mechanics force field has been widely accepted nowadays for studying various processes in biomolecular systems. In this paper, we suggest a modification for the standard CHARMM force field that permits simulations…
Predicting the adsorption affinity of a small molecule to a target surface is of importance to a range of fields, from catalysis to drug delivery and human safety, but a complex task to perform computationally when taking into account the…
A force field is a critical component in molecular dynamics simulations for computational drug discovery. It must achieve high accuracy within the constraints of molecular mechanics' (MM) limited functional forms, which offers high…
Data-driven modal decompositions are useful tools for compressing data or identifying dominant structures. Popular ones like the dynamic mode decomposition (DMD) and the proper orthogonal decomposition (POD) are defined with continuous…
We use the reduced relaxed micromorphic model (RRMM) to capture the effective "bulk" dynamical response of finite size metamaterial specimens made out of a Labyrinthine unit cell. We show that for small finite-size specimens, boundary…
A new method based on quasi-independent parallel simulations approach, replica-averaging, has been developed to study the influence of flow on mechanical force-mediated polymer processes such as denaturation and breaking of bonds. This…
We aim to solve the problem of manipulating deformable objects, particularly elastic bands, in real-world scenarios. However, deformable object manipulation (DOM) requires a policy that works on a large state space due to the unlimited…