相关论文: Molecular Dynamics Modeling of Epoxy Resins using …
We develop a gradient based optimization approach for the equations of compressible, Lagrangian hydrodynamics and demonstrate how it can be employed to automatically uncover strategies to control hydrodynamic instabilities arising from…
Using conservation of energy - a fundamental property of closed classical and quantum mechanical systems - we develop an efficient gradient-domain machine learning (GDML) approach to construct accurate molecular force fields using a…
The field of scientific machine learning and its applications to numerical analyses such as CFD has recently experienced a surge in interest. While its viability has been demonstrated in different domains, it has not yet reached a level of…
We introduce a general, scalable computational framework for multi-axis 3D printing based on implicit neural fields (INFs) that unifies all stages of toolpath generation and global collision-free motion planning. In our pipeline, input…
Ring polymer molecular dynamics (RPMD) is used to directly simulate the dynamics of an excess electron in a supercritical fluid over a broad range of densities. The accuracy of the RPMD model is tested against numerically exact path…
Magnetic particle imaging (MPI) is a relatively new imaging modality. The nonlinear magnetization behavior of nanoparticles in an applied magnetic field is employed to reconstruct an image of the concentration of nanoparticles. Finding a…
Polymers, integral to advancements in high-tech fields, necessitate the study of their thermal conductivity (TC) to enhance material attributes and energy efficiency. The TC of polymers obtained by molecular dynamics (MD) calculations and…
Hybrid molecular dynamics/Monte Carlo simulations used to study melts of unentangled, thermoreversibly associating supramolecular polymers. In this first of a series of papers, we describe and validate a model that is effective in…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
We introduce mapping-variable ring polymer molecular dynamics (MV-RPMD), a model dynamics for the direct simulation of multi-electron processes. An extension of the RPMD idea, this method is based on an exact, imaginary time path-integral…
Metal additive manufacturing via laser-based powder bed fusion (PBF-LB/M) faces performance-critical challenges due to complex melt pool and vapor dynamics, often oversimplified by computational models that neglect crucial aspects, such as…
Electronic polarization and dispersion are decisive actors in determining interaction energies between molecules. These interactions have a particularly profound effect on excitation energies of molecules in complex environments, especially…
The interface between liquid water and the Pt(111) metal surface is characterized structurally and thermodynamically via reactive molecular dynamics (MD) simulations within the ReaxFF framework. The formation of a distinct buckled adsorbate…
Resin infusion (RI) and resin transfer moulding (RTM) are critical processes for the manufacturing of high-performance fibre-reinforced polymer composites, particularly for large-scale applications such as wind turbine blades. Controlling…
The efficient and economical exploitation of polymers with high thermal conductivity is essential to solve the issue of heat dissipation in organic devices. Currently, the experimental preparation of functional thermal conductivity polymers…
The properties of polymer liquids on hard and soft substrates are investigated by molecular dynamics simulation of a coarse-grained bead-spring model and dynamic single-chain-in-mean-field (SCMF) simulations of a soft, coarse-grained…
The direct-forcing immersed boundary method (DF-IBM) algorithm previously developed by the authors is extended by coupling the Navier-Stokes equations with the Newton-Euler equations for rigid body dynamics within the DF-IBM framework. This…
Physically accurate and mathematically tractable models are presented to characterize scattering and reflection properties of reconfigurable intelligent surfaces (RISs). We take continuous and discrete strategies to model a single patch and…
The control of far-from-equilibrium physical systems, including active materials, has emerged as an important area for the application of reinforcement learning (RL) strategies to derive control policies for physical systems. In active…
Information processing abilities of active matter are studied in the reservoir computing (RC) paradigm to infer the future state of a chaotic signal. We uncover an exceptional regime of agent dynamics that has been overlooked previously. It…