<Ellad Tadmor Research Topics>

Current Research Topics

	2D Layered Hetrostructures: This project concerns the study of van der Waals bonded, layered heterostructures, using novel strongly linked multiscale computational methods, and guided by concurrent experiments that will both inspire the theory and benefit from its predictions. Topic Website
	Atomistic Definitions of Stress: This project deals with the definition of stress in atomistic simulations. We show that all definitions currently in use can be derived from a single unified framework based on nonequilibrium statistical mechanics. This leads to practical algorithms for stress computation. However, many interesting questions remain regarding the uniqueness of the atomistic stress tensor. Topic Website
	Cauchy-Born Finite Element Method: A finite element method based on the quasicontinuum method in its local (continuum) limit is applied to materials with a multilattice crystal structure. A "Cascading Cauchy-Born" kinematics based on a phonon stability approach enables phase transformations that require an extension in the periodicity of the crystal unit cell. Topic Website
	Cyberloop for Accelerated Bionanomaterials Design: Cyberloop integrates three existing successful platforms for soft matter and solid state simulations (IFF, OpenKIM, and CHARMM-GUI) into a single unified framework. These systems will work together to enable users to set up complex bionanomaterial configurations, select reliable validated force fields, generate input scripts for popular simulation platforms, and assess the uncertainty in the results. Topic Website
	Equilibrium Maps: An innovative computational methodology for mapping out the evolving equilibrium states available to a nanoscale system subjected to an increasing load, and predicting its response at an arbitrary loading rate using time-dependent Kinetic Monte Carlo. Topic Website
	Fundamentals of Fracture: A variety of techniques are being used to study static and dynamic fracture mechanics from a fundamental atomistic perspective. These include full molecular dynamics, multiscale quasicontinuum, cohesive zone finite elements, and phase field. Topic Website
	Hyper-QC – An accelerated finite-temperature quasicontinuum method using hyperdynamics: The spatial finite-temperature quasicontinuum (hot-QC) method is combined with hyperdynamics, a method for accelerating time in molecular dynamics, to create a new method that can span multiple length and time scales. Topic Website
	Open Knowledgebase of Interatomic Models (OpenKIM): OpenKIM is an interatomic model (IM) repository and an online framework for making molecular simulations reliable, reproducible, and portable. Computer implementations of IMs are archived in OpenKIM, verified for coding integrity, and tested by computing their predictions for a variety of material properties. IMs conforming to the KIM application programming interface (API) work seamlessly with major simulation codes that have adopted the KIM API standard. Topic Website
	MEMS Reliability: The goal of this research is to develop a novel multi-scale probabilistic model for the failure of brittle MEMS structures under static loading. The model is based on a nonlocal finite weakest link model for which the statistical parameters will be evaluated by fine-scale stochastic quasicontinuum simulations that capture the probabilistic failure of the damage zone. Topic Website
	Nanoscale Heat Transfer: We study various aspects of heat transfer in nanoscale systems including non-Fourier heat transfer in which heat flux is not proportional to the temperature gradient as assumed by Fourier's law. Topic Website
	QC3D – High-performance 3D Quasicontinuum: The quasicontinuum (QC) method is a multiscale method that makes it possible to simulate large-scale problems using a continuum model while including atomistic resolution where important atomic-scale processes are occurring. Current efforts are focused at developing a high-performance parallel implementation of QC for three-dimensional systems. Topic Website