Skip to main content

molecular dynamics

Unraveling the molecular mechanisms of thermo-responsive properties of silk-elastin-like proteins by integrating multiscale modeling and experiment

Submitted by Jingjie Yeo on

http://dx.doi.org/10.1039/C8TB00819A

Fresh in 2018 Journal of Materials Chemistry B HOT Papers! We present integrative experimental and computational understanding of the thermal response in adaptive hydrogels tailor-made from silk-elastin-like proteins that are tunable and responsive to multiple simultaneous external stimuli.

Effects of oscillating pressure on desalination performance of transverse flow CNT membrane

Submitted by Jingjie Yeo on

https://doi.org/10.1016/j.desal.2018.03.029 In parallel with recent developments in carbon nanomaterials, there is growing interest in using these nanomaterials for desalination. To date, many studies have affirmed the potential of using such nanomaterials for constant pressure desalination operation. In this work, the performance of such membrane when subjected to oscillatory pressure at sub-nanosecond is investigated in detail.

Group Leader Position in Computational Materials Science

Submitted by Erik Bitzek on

The Institute for General Material Properties of the Friedrich-Alexander Universität Erlangen-Nürnberg (FAU) is inviting applications for a group leader in the area of Computational Materials Science. The Materials Modeling Group conducts research into the elementary defects of the crystalline lattice and on how their organization and interaction influence the mechanical properties and failure of metallic materials.

Multiscale modeling of keratin, collagen, elastin and related human diseases: Perspectives from atomistic to coarse-grained molecular dynamics simulations

Submitted by Jingjie Yeo on

https://doi.org/10.1016/j.eml.2018.01.009 Scleroproteins are an important category of proteins within the human body that adopt filamentous, elongated conformations in contrast with typical globular proteins. These include keratin, collagen, and elastin, which often serve a common mechanical function in structural support of cells and tissues. Genetic mutations alter these proteins, disrupting their functions and causing diseases.

Understanding Homogeneous Nucleation in Solidification of Aluminum by Molecular Dynamics Simulations (OPEN ACCESS)

Submitted by mohsenzaeem on

Homogeneous nucleation from aluminum (Al) melt was investigated by million-atom molecular dynamics (MD) simulations utilizing the second nearest neighbor modified embedded atom method (MEAM) potentials. The natural spontaneous homogenous nucleation from the Al melt was produced without any influence of pressure, free surface effects and impurities. Initially isothermal crystal nucleation from undercooled melt was studied at different constant temperatures, and later superheated Al melt was quenched with different cooling rates.

High-Strength, Durable All-Silk Fibroin Hydrogels with Versatile Processability toward Multifunctional Applications

Submitted by Jingjie Yeo on

http://onlinelibrary.wiley.com/doi/10.1002/adfm.201704757/full Hydrogels are the focus of extensive research due to their potential use in fields including biomedical, pharmaceutical, biosensors, and cosmetics. However, the general weak mechanical properties of hydrogels limit their utility. Here, pristine silk fibroin (SF) hydrogels with excellent mechanical properties are generated via a binary-solvent-induced conformation transition (BSICT) strategy.

Open Postdoc & PhD positions in Computational Materials Science

Submitted by Erik Bitzek on

In the next months, we have a couple of openings for Postdoctoral fellows and PhD students in Computational Materials Science. If you are interested and at the 2017 MRS Fall Meeting in Boston (Nov 25th - Dec. 2nd) , hit me up!

Ph.D. Position in Computational Solid Mechanics

Submitted by A.Tabarraei on

Two PhD positions are available in the Department of Mechanical Engineering and Engineering Science at the University of North Carolina at Charlotte.
The research project is in the multiscale modeling of the stress corrosion cracking. Candidates should have a strong background in continuum mechanics, finite elements modeling and/or molecular dynamics simulations. Programming experience in Fortran or C++ is a big plus. The starting date for this position is January 2018 or August 2018. Interested candidates please send a detailed CV along with the name and contact info of three references to atabarra [at] uncc.edu.

Postdoctoral Position At Northwestern University

Submitted by keten on

A postdoctoral associate position is available immediately at the Computational Nanodynamics Laboratory at Northwestern University with Prof. Sinan Keten. This research project focuses broadly on the atomistic and multi-scale modeling of biomolecular materials such as nanocellulose and their interfaces with polymers. A Ph.D. in a related field is required for this position. Expertise in atomistic and molecular modeling techniques (molecular dynamics, density functional theory, coarse-grained molecular simulations) is required. Additionally, a strong background in soft matter research (polymer science, biophysics, or related areas) is highly desired. Interested candidates should send a CV, a summary of research interests, contact information of three references, and three most relevant publications as a single pdf file to s-keten [at] northwestern.edu. Evaluations will begin immediately, and the start date is flexible.