相关论文: Prototyping Bio-Nanorobots using Molecular Dynamic…
Simulations are vital for understanding and predicting the evolution of complex molecular systems. However, despite advances in algorithms and special purpose hardware, accessing the timescales necessary to capture the structural evolution…
We report the development of a user-friendly nano-visualization software program which can acquaint high-school students with nanotechnology. The visual introduction to atoms and molecules, which are the building blocks of this technology,…
An adaptive modeling method (AMM) that couples a deep neural network potential and a classical force field is introduced to address the accuracy-efficiency dilemma faced by the molecular simulation community. The AMM simulated system is…
Zoomorphic robots have the potential to offer companionship and well-being as accessible, low-maintenance alternatives to pet ownership. Many such robots, however, feature limited emotional expression, restricting their potential for rich…
The use of molecular dynamics (MD) simulations has led to promising results to unravel the atomistic origins of adhesive wear, and in particular for the onset of wear at nanoscale surface asperities. However, MD simulations come with a high…
Molecule- and solid-state gears build the elementary constituents of nanoscale mechanical machineries. Recent experimental advances in fabrication technologies in the field have strongly contributed to better delineate the roadmap towards…
The ability to perform ab initio molecular dynamics simulations using potential energies calculated on quantum computers would allow virtually exact dynamics for chemical and biochemical systems, with substantial impacts on the fields of…
Molecular self-assembly, the function of biomembranes, and the performance of organic solar cells rely on molecular interactions on the nanoscale. The understanding and design of such intrinsic or engineered heterogeneous functional soft…
This study aims at finding a method for constructing molecular dynamics like models using the formalism of cellular automata for fast simulation of fluid dynamic systems (including compressible phenomena). In as much as the results…
We introduce VR-Doh, an open-source, hands-on 3D modeling system that enables intuitive creation and manipulation of elastoplastic objects in Virtual Reality (VR). By customizing the Material Point Method (MPM) for real-time simulation of…
Molecular Dynamics (MD) simulations are fundamental computational tools for the study of proteins and their free energy landscapes. However, sampling protein conformational changes through MD simulations is challenging due to the relatively…
Molecular dynamics (MD) simulations are used in biochemistry, physics, and other fields to study the motions, thermodynamic properties, and the interactions between molecules. Computational limitations and the complexity of these problems,…
We propose a non-intrusive Deep Learning-based Reduced Order Model (DL-ROM) capable of capturing the complex dynamics of mechanical systems showing inertia and geometric nonlinearities. In the first phase, a limited number of high fidelity…
The paper presents an approach for the identification of elasto-static parameters of a robotic manipulator using the virtual experiments in a CAD environment. It is based on the numerical processing of the data extracted from the finite…
All-atom simulations can provide molecular-level insights into the dynamics of gas-phase, condensed-phase and surface processes. One important requirement is a sufficiently realistic and detailed description of the underlying intermolecular…
This paper presents a new technique for the virtual reality (VR) visu-alization of complex volume images obtained from computer tomography (CT) and Magnetic Resonance Imaging (MRI) by combining three-dimensional (3D) mesh processing and…
Understanding and prediction of the chemical reactions are fundamental demanding in the study of many complex chemical systems. Reactive molecular dynamics (MD) simulation has been widely used for this purpose as it can offer atomic details…
Soft growing robots, commonly referred to as vine robots, have demonstrated remarkable ability to interact safely and robustly with unstructured and dynamic environments. It is therefore natural to exploit contact with the environment for…
Visual dynamic complexity is a ubiquitous, hidden attribute of the visual world that every dynamic vision system is faced with. However, it is implicit and intractable which has never been quantitatively described due to the difficulty in…
The implementation of Molecular Dynamics (MD) on FPGAs has received substantial attention. Previous work, however, has consisted of either proof-of-concept implementations of components, usually the range-limited force; full systems, but…