26 citations · 50 across the 7 of their papers we have counts for
9 papers
Virtual Molecular Dynamics
Yuriy V. Sereda, Andrew Abi Mansour, Peter J. Ortoleva
Molecular dynamics is based on solving Newton's equations for many-particle systems that evolve along complex, highly fluctuating trajectories. The orbital instability and short-ti…
Nanosystem Self-Assembly Pathways Discovered via All-Atom Multiscale Analysis
Stephen Pankavich, Peter Ortoleva
We consider the self-assembly of composite structures from a group of nanocomponents, each consisting of particles within an -atom system. Self-assembly pathways and rates for n…
ProtoMD: A Prototyping Toolkit for Multiscale Molecular Dynamics
Endre Somogyi, Andrew Abi Mansour, Peter J. Ortoleva
ProtoMD is a toolkit that facilitates the development of algorithms for multiscale molecular dynamics (MD) simulations. It is designed for multiscale methods which capture the dyna…
Reverse Coarse-graining for Equation-free Modeling: Application to Multiscale Molecular Dynamics
Andrew Abi Mansour, Peter J. Ortoleva
Constructing atom-resolved states from low-resolution data is of practical importance in many areas of science and engineering. This problem is addressed in this paper in the conte…
A Multiscale Factorization Method for Simulating Mesoscopic Systems with Atomic Precision
Andrew Abi Mansour, Peter J. Ortoleva
Mesoscopic atom systems derive their structural and dynamical properties from processes coupled across multiple scales in space and time. An efficient method for understanding…
Hierarchical Multiscale Modeling of Macromolecules and their Assemblies
Peter Ortoleva, Abhishek Singharoy, Stephen Pankavich
Soft materials (e.g., enveloped viruses, liposomes, membranes and supercooled liquids) simultaneously deform or display collective behaviors, while undergoing atomic scale vibratio…
Multiscale Simulation of Quantum Nanosystems: Plasmonics of Silver Particles
D. Balamurugan, Peter. J. Ortoleva
Quantum nanosystems involve the coupled dynamics of fermions or bosons across multiple scales in space and time. Examples include quantum dots, superconducting or magnetic nanopart…
Scaling Behavior of Quantum Nanosystems: Emergence of Quasi-particles, Collective Modes, and Mixed Exchange Symmetry States
Zeina Shreif, Peter Ortoleva
Quantum nanosystems such as graphene nanoribbons or superconducting nanoparticles are studied via a multiscale approach. Long space-time dynamics is derived using a perturbation ex…
Multiscaling for Classical Nanosystems: Derivation of Smoluchowski and Fokker-Planck Equations
Stephen Pankavich, Zeina Shreif, Peter Ortoleva
Using multiscale analysis and methods of statistical physics, we show that a solution to the N-atom Liouville Equation can be decomposed via an expansion in terms of a smallness pa…