Related papers: A Rotational/Roto-translational Constraint Method …

A comprehensive description of molecular electron transfer reactions is essential for our understanding of fundamental phenomena in bio-energetics and molecular electronics. Experimental studies of molecular systems in condensed-phase…

The dynamic of complex ordering systems with active rotational degrees of freedom exemplified by protein self-assembly is explored using a machine learning workflow that combines deep learning-based semantic segmentation and rotationally…

Composite adaptive control (CAC) that integrates direct and indirect adaptive control techniques can achieve smaller tracking errors and faster parameter convergence compared with direct and indirect adaptive control techniques. However,…

When particles suspended in a fluid are driven through a regular lattice of cylindrical obstacles, the particle motion is usually not simply in the direction of the force, and in the high Peclet number limit particle trajectories tend to…

Sympathetic cooling of trapped ions has been established as a powerful technique for manipulation of non-laser-coolable ions (Raizen1992,Waki1992,Bowe1999,Barrett2003). For molecular ions, it promises vastly enhanced spectroscopic…

We consider the ordered and disordered dynamics for monolayers of rolling self-interacting particles with an offset center of mass and a non-isotropic inertia tensor. The rolling constraint is considered as a simplified model of a very…

We present a new deep learning-based machine learning potential (MLP) for molecular dynamics simulations of solid carbon monoxide (CO), capable of accurately describing CO vibrations both in the fundamental state and in highly excited…

In the rapidly rotating limit, we derive a balanced set of reduced equations governing the strongly nonlinear development of the convective wall-mode instability in the interior of a general container. The model illustrates that wall-mode…

This work presents a purely data-driven, wavelet-based framework for modal identification and reduced-order modeling of mechanical systems with assumed linear dynamics characterized by closely spaced modes with classical or non-classical…

We propose a novel approach to model viscoelasticity materials using neural networks, which capture rate-dependent and nonlinear constitutive relations. However, inputs and outputs of the neural networks are not directly observable, and…

Event-driven molecular dynamics is a valuable tool in condensed and soft matter physics when particles can be modeled as hard objects or more generally if their interaction potential can be modeled in a stepwise fashion. Hard spheres model…

A colloidal particle driven by externally actuated rotation can self-propel parallel to a rigid boundary by exploiting the hydrodynamic coupling that surfaces induce between translation and rotation. As such a roller moves along the…

Mode-coupling theory provides a unified description of the rotational and translational dynamics of polyatomic ions. These molecular ions are distinct from usual models of ion diffusion, such as K+ , Cl- etc., and also different from…

Modeling the dynamics of flexible objects has become an emerging topic in the community as these objects become more present in many applications, e.g., soft robotics. Due to the properties of flexible materials, the movements of soft…

Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these…

We present a new adaptive resolution technique for efficient particle-based multiscale molecular dynamics (MD) simulations. The presented approach is tailor-made for molecular systems where atomistic resolution is required only in spatially…

Token-based video representation has emerged as a promising approach for enabling large language models (LLMs) to interpret video content. However, existing token reduction techniques, such as pruning and merging, often disrupt essential…

-Molecular simulations allow the study of properties and interactions of molecular systems. This article presents an improved version of the Adaptive Resolution Scheme that links two systems having atomistic (also called fine-grained) and…

We show that all existing methods quantifying rotational motion in molecular fluids eventually fail in systems undergoing complex rotational motion characterised by slow, heterogeneous, or intermittent dynamics. This impacts in particular…

A novel data-driven method of modal analysis for complex flow dynamics, termed as reduced-order variational mode decomposition (RVMD), has been proposed, combining the idea of the separation of variables and a state-of-the-art nonstationary…