Related papers: Activated sampling in complex materials at finite …
The behavior of active matter under confinement poses significant challenges due to the intricate coupling between dynamics near boundaries and those in the bulk. A defining feature of active matter systems is that a substantial portion of…
In the last few years, much efforts have gone into developing universal machine-learning potentials able to describe interactions for a wide range of structures and phases. Yet, as attention turns to more complex materials including alloys,…
The physical behavior of glass-forming liquids presents complex features of both dynamic and thermodynamic nature. Some studies indicate the presence of thermodynamic anomalies and of crossovers in the dynamic properties, but their origin…
We present a sampling-based approach to reasoning about the caging-based manipulation of rigid and a simplified class of deformable 3D objects subject to energy constraints. Towards this end, we propose the notion of soft fixtures extending…
This work explores the trade-off between the number of samples required to accurately build models of dynamical systems and the degradation of performance in various control objectives due to a coarse approximation. In particular, we show…
Partial observability and uncertainty are common problems in sequential decision-making that particularly impede the use of formal models such as Markov decision processes (MDPs). However, in practice, agents may be able to employ costly…
We propose a novel computational strategy to study the glass transition of molecular fluids. Our approach combines the construction of simple yet realistic models with the development of Monte Carlo algorithms to accelerate equilibration…
In recent years, constant applied potential molecular dynamics has allowed to study the structure and dynamics of the electrochemical double-layer of a large variety of nanoscale capacitors. Nevertheless it remained impossible to simulate…
Discrete simulation methods are efficient tools to investigate the complex behaviors of complex fluids made of either dry granular materials or dilute suspensions. By contrast, materials made of soft and/or concentrated units (emulsions,…
Optical tactile sensors are extensively utilized in intelligent robot manipulation due to their ability to acquire high-resolution tactile information at a lower cost. However, achieving adequate reality and versatility in simulating…
The present study reports a novel physical model for simulating Pulsating Heat Pipes (PHP). Their high heat performance is due to the phase change over thin liquid films. The simulation of physically correct film behavior is thus crucial.…
Starting from a Huxley-type model for an agitated vibrational mode, we propose an embedding of standard active particle models in terms of two-temperature processes. One temperature refers to an ambient thermal bath, and the other…
The density relaxation phenomenon is modeled using both Monte Carlo and dissipative MD simulations to investigate the effects of regular taps applied to a vessel having a planar floor filled with monodisperse spheres. Results suggest the…
A molecular-dynamics thermal annealing model is proposed to investigate the mechanisms involved in picosecond pulsed laser ablation of crystalline silicon. In accordance with the thermal annealing model, a detailed description of the…
Elastic systems that are spatially heterogeneous in their mechanical response pose special challenges for molecular simulations. Standard methods for sampling thermal fluctuations of a system's size and shape proceed through a series of…
We study a simple sandpile model of active-absorbing state transitions in which a particle can hop out of a site only if the number of particles at that site is above a certain threshold. We show that the active phase has product measure…
Molecular dynamics (MD) simulations are useful in obtaining thermodynamic and kinetic properties of bio-molecules but are limited by the timescale barrier, i.e., we may be unable to efficiently obtain properties because we need to run…
This study presents an importance sampling formulation based on adaptively relaxing parameters from the indicator function and/or the probability density function. The formulation embodies the prevalent mathematical concept of relaxing a…
Examination of thermal expansion of two-dimensional (2D) nanomaterials is a challenging theoretical task with either ab-initio or classical molecular dynamics simulations. In this regard, while ab-initio molecular dynamics (AIMD)…
Generative models such as diffusion models, excel at capturing high-dimensional distributions with diverse input modalities, e.g. robot trajectories, but are less effective at multi-step constraint reasoning. Task and Motion Planning (TAMP)…