相关论文: High-Performance Numerical Modeling of Nanofabrics…
We report on a model of polymer nanocomposites with fibrous fillers which explicitly considers the microscopic filler features and replicates the composites as random distributions of particles interconnected via electron tunneling. By…
A computer simulation has to be fast to be helpful, if it is employed to study the behavior of a multicomponent dynamic system. This paper discusses modeling concepts and algorithmic techniques useful for creating such fast simulations.…
Fiber-reinforced ceramic-matrix composites are advanced materials resistant to high temperatures, with application to aerospace engineering. Their analysis depends on the detection of embedded fibers, with semi-supervised techniques usually…
In this paper, we propose a combined modeling of molecular mechanics (MM) and the tight-binding (TB) approach, which enables us to study the effect of factors such as external local forces, constraints, and vacancy defects on electronic…
Design, control, and estimation for dynamic systems require accurate and analytically tractable models. However, modern engineered systems contain components that are described with heterogeneous modeling paradigms, as well as subsystems…
Computer model calibration typically operates by choosing parameter values in a computer model so that the model output faithfully predicts reality. By using performance targets in place of observed data, we show that calibration techniques…
A variety of computational models have been developed to describe active matter at different length and time scales. The diversity of the methods and the challenges in modeling active matter---ranging from molecular motors and cytoskeletal…
Many suspensions contain particles with complex shapes that are affected not only by hydrodynamics, but also by thermal fluctuations, internal kinematic constraints and other long-range non-hydrodynamic interactions. Modeling these systems…
Nanotruss structures made of carbon nanotubes are investigated in two conceptual applications: either as building blocks of metamaterials or for nanostructural applications. The nanotrusses are optimized for different purposes, including…
We describe a combination of all-atom simulations with CABS, a well-established coarse-grained protein modeling tool, into a single multiscale protocol. The simulation method has been tested on the C-terminal beta hairpin of protein G, a…
In this paper we present a fully-coupled, two-scale homogenization method for dynamic loading in the spirit of FE$^2$ methods. The framework considers the balance of linear momentum including inertia at the microscale to capture possible…
The approximate representation of a quantum solid as an equivalent composite semi-classical solid is considered for insulating materials. The composite is comprised of point ions moving on a potential energy surface. In the classical bulk…
The interaction of electromagnetic waves with pairs of nanotubes having arbitrary-shaped cross sections is investigated. The study starts by thoroughly examining nanotube couples with circular boundaries to identify the structural, textural…
This paper introduces a new representation method that is mainly based on chemical bonds among atoms in materials. Each chemical bond and its surrounded atoms are considered as a unified unit or a local structure that is expected to reflect…
Data-driven materials design often encounters challenges where systems require or possess qualitative (categorical) information. Metal-organic frameworks (MOFs) are an example of such material systems. The representation of MOFs through…
As semiconductor devices scale to new dimensions, the materials and designs become more dependent on atomic details. NEMO5 is a nanoelectronics modeling package designed for comprehending the critical multi-scale, multi-physics phenomena…
Nanoscale electronics and novel fabrication technologies bear unique opportunities for self-assembling multi-billion component systems in a largely random manner, which would likely lower fabrication costs significantly compared to a…
We present a numerical framework for modeling extended hyperelastic bodies based on a Lagrangian formulation of general relativistic elasticity theory. We use finite element methods to discretize the body, then use the semi--discrete action…
Accurate identification of nonlinear material parameters from three-dimensional full-field deformation data remains a challenge in experimental mechanics. The virtual fields method (VFM) provides a powerful, computationally efficient…
While it is not generally reflected in the `nice' datasets used for benchmarking machine learning algorithms, the real-world is full of processes that would be best described as many-to-many. That is, a single input can potentially yield…