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molecular dynamics

Markus J. Buehler's picture

MIT Short Course - Predictive Multiscale Materials Design

We at MIT, welcome you to join us this summer, in person, for a hands-on design-to-product Predictive Multiscale Materials Design course from June 13-17, 2022. All course registrants will receive an MIT certificate upon completion.

https://professional.mit.edu/course-catalog/predictive-multiscale-materi...

Nuwan Dewapriya's picture

Molecular‑level investigation on the spallation of polyurea

 

 

 

Our paper "Molecular‑level investigation on the spallation of polyurea" is freely available from this link: https://rdcu.be/cqkbG

We used molecular dynamics (MD) simulations to investigate the nanoscale mechanism associated with the spallation of polyurea, which allowed us to test some assumptions commonly made in the interpretation of similar experiments on the macroscale. 

PhD Position in Multiscale Brain Injury Modelling at KTH-Stockholm

One PhD Student position in Multiscale brain injury modeling for 4-5 years; expected from March 1, 2021 or according to agreement at KTH Royal Institute of Technology in Stockholm, Sweden.

Eligibility: have basic studies at the MSc level in medical engineering, bio mechanics, engineering physics, mechanical engineering, or the like; Requirements for English equivalent to English B/6.

Nuwan Dewapriya's picture

Characterizing fracture stress of defective graphene samples using shallow and deep artificial neural networks

Abstract: Advanced machine learning methods could be useful to obtain novel insights into some challenging nanomechanical problems. In this work, we employed artificial neural networks to predict the fracture stress of defective graphene samples. First, shallow neural networks were used to predict the fracture stress, which depends on the temperature, vacancy concentration, strain rate, and loading direction.

Jingjie Yeo's picture

Conductive Silk‐Based Composites Using Biobased Carbon Materials

Fresh in Advanced Materials! Synthesis & molecular dynamics modeling of conductive, highly stretchable, flexible, & biocompatible silk‐based composite sensors using biobased carbon materials. https://doi.org/10.1002/adma.201904720

Jingjie Yeo's picture

Postdoctoral position in multiscale computational simulations in the J2 Lab for Engineering Living Materials

http://jingjieyeo.github.io/positions.html I am happy to announce that the website of the J2 Lab for Engineering Living Materials is now live! We're very excited to get cracking in Jan 2020 at the Sibley School of Mechanical and Aerospace Engineering in Cornell University, and we're hiring one postdoc experienced in multiscale computational simulations to kickstart our lab. Please visit our website for more details!

Pär Olsson's picture

Available PhD position at the Division of Mechanics at Lund University

The Division of Mechanics at Lund University, Sweden, invites highly motivated and creative applicants for a PhD position oriented towards multiscale modelling of yielding and failure of materials subjected to harsh conditions in energy applications (e.g. components in fusion reactors, battery components, etc.).

Haoran Wang's picture

Modeling Uncertainties in Molecular Dynamics Simulations Using A Stochastic Reduced-Order Basis

We've recently published our new study about Uncertainty Quantification in Molecular Dynamics (MD) Simulations. Due to the selection of functional forms of interatomic potentials or the numerical approximation, MD simulations may predict different material behavior from experiments or other high-fidelity results. In this study, we used Stochastic Reduced Order Modeling (SROM) to achieve

(1) mechanical behavior of graphene predicted by MD simulations in good agreement with the continuum model which has been calibrated by experiments;

Nuwan Dewapriya's picture

Performing Uniaxial Tensile Tests of Graphene in LAMMPS

I would like to share the codes required to perform an end-to-end molecular dynamics simulation, which will be useful to the novice researchers in the filed of atomistic simulations. I focus on simulating uniaxial tensile tests of a graphene sample in the LAMMPS molecular dynamics simulator, and I have attached two MATLAB scripts to create the input files for LAMMPS and to extract data from the LAMMPS output file.

Jingjie Yeo's picture

Carbon nanotube arrays as multilayer transverse flow carbon nanotube membrane for efficient desalination

https://doi.org/10.1016/j.memsci.2019.03.062 This work presents the multilayer transverse flow carbon nanotube (CNT) membrane (TFCM), which resembles vertically aligned CNT arrays, as an alternative candidate for efficient desalination. Using molecular dynamics, this work shows that multilayer TFCM can provide permeability and salt rejection on par with its single layer counterpart.

Kmomeni's picture

PhD Positions in Multiscale Modeling of Materials Under Extreme Conditions

PhD positions are open immediately in Advanced Hierarchical Materials by Design Labat Louisiana Tech Universityon multiscale modeling of materials under extreme conditions. This will be a collaborative project with MITGeorgia Tech, and Idaho National Labthat is supported by Department of Energy.  The candidates must have earned a degree in Mechanical Engineering or related fields (applicants with a MSc will be given priority) and have a solid background in theoretical and computational mechanics.

Jingjie Yeo's picture

Multiscale Design of Graphyne‐Based Materials for High‐Performance Separation Membranes

https://doi.org/10.1002/adma.201805665 Computational modeling and simulations play an integral role in the bottom‐up design and characterization of graph‐n‐yne materials. Here, the state of the art in modeling α‐, β‐, γ‐, δ‐, and 6,6,12‐graphyne nanosheets for synthesizing graph‐2‐yne materials and 3D architectures thereof is discussed.

Kmomeni's picture

PhD position in Multiscale Modeling Materials Under extreme conditions

An immediate fully-funded Ph.D. position is open in Advanced Hierarchical Materials by Design Lab at Louisiana Tech University on multiscale modeling of materials under extreme conditions. The project involves collaboration with the computational research groups at national labs, as well as experimental researchers from MIT and Georgia Tech to test and validate the models and codes.

Kmomeni's picture

Two PhD Positions in Multiscale Modeling of Materials Under Extreme Conditions

Two PhD positions are open for Spring 2019 in Advanced Hierarchical Materials by Design Labat Louisiana Tech Universityon multiscale modeling of materials under extreme conditions. The candidates must have earned a degree in Mechanical Engineering or related fields (applicants with a MSc will be given priority) and have a solid background in theoretical and computational mechanics. Having knowledge of continuum mechanics, finite element modeling, and a programming language (preferably C++) is a plus. 

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