相关论文: Force Matching and Iterative Boltzmann Inversion C…
Granular flows govern many natural and industrial processes, yet their interior kinematics and mechanics remain largely unobservable, as experiments access only boundaries or free surfaces. Conventional numerical simulations are…
We introduce and explore an approach for constructing force fields for small molecules, which combines intuitive low body order empirical force field terms with the concepts of data driven statistical fits of recent machine learned…
Carbon fiber reinforced polymer (CFRP) composites offer a unique combination of in-plane specific strength and stiffness. They, however, suffer from a relatively poor out-of plane performance. Improving this requires a thorough…
Applying an excess entropy scaling formalism to the coarse-grained (CG) dynamics of liquids, we discovered that missing rotational motions during the CG process are responsible for artificially accelerated CG dynamics. In the context of the…
Interparticle cohesion is prevalent in stored powders, geological formations, and infrastructure engineering, yet a comprehensive understanding of the effects of its micro-mechanics on bulk properties has not been established…
Ferroelectrics are widely used for a broad array of technological applications due to their attractive electrical and electromechanical properties. In order to obtain large functional properties, material compositions are often designed to…
The Iterative Markovian Fitting (IMF) procedure, which iteratively projects onto the space of Markov processes and the reciprocal class, successfully solves the Schr\"odinger Bridge (SB) problem. However, an efficient practical…
Molecular simulations provide an effective route for investigating morphology evolution and structure-property relationship in polymer-clay nanocomposites (PCNCs) incorporating layered silicates like montmorillonite (MMT), an important…
Coarse graining (CG) enables the investigation of molecular properties for larger systems and at longer timescales than the ones attainable at the atomistic resolution. Machine learning techniques have been recently proposed to learn CG…
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…
The integral equation coarse-graining (IECG) approach is a promising high-level coarse-graining (CG) method for polymer melts, with variable resolution from soft spheres to multi CG sites, which preserves the structural and thermodynamical…
Molecular dynamics (MD) is a crucial technique for simulating biological systems, enabling the exploration of their dynamic nature and fostering an understanding of their functions and properties. To address exploration inefficiency,…
Short fiber reinforced polymer composites have found extensive industrial and engineering applications owing to their unique combination of low cost, relatively easy processing and superior mechanical properties compared to their parent…
Phase field crystals (PFC) are a tool for simulating materials at the atomic level. They combine the small length-scale resolution of molecular dynamics (MD) with the ability to simulate dynamics on mesoscopic time scales. We show how PFC…
Incorporating atomistic and molecular information into models of cellular behaviour is challenging because of a vast separation of spatial and temporal scales between processes happening at the atomic and cellular levels. Multiscale or…
New additive manufacturing methods are needed to realize more complex soft robots. One example is soft fluidic robotics, which exploits fluidic power and stiffness gradients. Porous structures are an interesting type for this approach, as…
MARTINI is a popular coarse-grained force-field that is mainly used in molecular dynamics (MD) simulations. It is based on the ``Lego'' approach where intermolecular interactions between coarse-grained beads representing chemical units of…
We present MACE-Field, a field-aware $O(3)$-equivariant interatomic potential that provides a compact, derivative-consistent route to dielectric properties (such as polarisation $\mathbf P$, Born effective charges $Z^*$ and polarisability…
Granular gaseous mixtures under rapid flow conditions are usually modeled by a multicomponent system of smooth inelastic hard spheres with constant coefficients of normal restitution. In the low density regime an adequate framework is…
The large-scale magnetic fields of stars can be obtained with the Zeeman-Doppler-Imaging (ZDI) technique, but their interpretation is still challenging as the contribution of the small-scale field or the reliability of the reconstructed…