Guomin Yang (postdoc fellow at PSI since June) and her PhD co-advisor Michael Holmboe have published a new paper in JCP titled ‘Atomistic simulations of cation hydration in sodium and calcium montmorillonite nanopores’.
Link: http://aip.scitation.org/doi/10.1063/1.4992001
Category: News
News from the Lab
Michael Holmboe lead-convener of a MD Workshop at Goldschmidt 2017 in Paris
Together with friends from Princeton (Ian C. Bourg) and UC Berkeley/LBNL (Laura Lammers, Karol Kulasinski), PI Michael Holmboe organized a 2-day course on Molecular Dynamics Simulations of (bio)inorganic systems at the Institut de Physique du Globe de Paris (www.ipgp.fr) prior last weeks Goldschmidt conference. Many thanks to the people at HPC2N for setting up guest accounts on their computers (although unfortunately our wifi was not always that reliable…).
4 scientific contributions to the Goldschmidt 2017 conference in Paris
The Holmboe group and Merve Yesilbas from Boily’s group presented their latest research achievements at the Goldschmidt 2017 conference in Paris last week.
Left: Jerry Lindholm; middle: Kim Junhyung; right: Merve Yesilbas – with spectators
Three chapters now published in Springer’s Encyclopedia of Geochemistry
Three chapters, each authored by J.-F. Boily, on ‘Solubility‘, ‘Colloids‘ & ‘Hydrothermal Solutions‘ now published in ‘Encyclopedia of Geochemistry‘, part of the Springer’s Earth Science Series.
Article on drug co-binding on minerals just published in ES&T!
A new paper from JF Boily in collaboration with Khalil Hanna (École Nationale Supérieure de Chimie de Rennes, France) was just published in Environmental Science & Technology. You can find the link here:
Review on the surface chemistry of carbon dioxide published!
A review paper on the interfacial chemistry of CO2, written by JF Boily in a collaboration with W. Taifan and J. Baltrusaitis of Lehigh University, is now available in Surface Science Reports:
http://www.sciencedirect.com/science/article/pii/S016757291630022X?via%3Dihub
ECCE forked, hosted at https://github.com/FriendsofECCE/ECCE
The PNNL developed a Linux code called ECCE (Extensible Computational Chemistry Environment; http://ecce.emsl.pnl.gov/) in the 90s and 00s. Unfortunately, no more resources seem to be made available to maintain the code.
This is a shame since it has some interesting functionality:
- can be used to prepare input files for gaussian and nwchem
- can submit jobs either directly or to queue managers (SGE, Slurm)
- can open and visualise the output
And on top of this it’s open source and runs on Linux.
I and Matt Asplund of BYU have thus decided to try to develop a community maintained version. We have put this at https://github.com/FriendsofECCE/ECCE
In addition to maintaining the code, we also have three standard build environment for which we release precompiled binaries.
You can thus download binaries for Centos 7, Ubuntu LTS 16.04.2 and Debian 8.8, in addition to the source code.
Currently there are three release versions:
7.0 — The unmodified PNNL code
7.0.1 — The PNNL code modified to allow it to compile without any further patching on CentOS, Ubuntu and Debian
7.1.0 — A heavily modified version of the PNNL code that introduces new functionality and fixes old bugs
Dr Shravan Acharya is officially a PhD
Dr Shravan Acharya (Ohlin group) has officially been conferred the award of Doctor of Philosophy by Monash University. Well done! It’s been a pleasure to be part of your journey for the past 3+ years, Shravan!
Welcome to the Molecular Geochemistry Laboratory
If chemistry is the central science, then geochemistry is the central science as applied to understanding the natural world around us.
Geochemists seek to answer questions relating to the evolution of life on Earth and how metalloenzymes may have evolved, the chemistry of the oceans and how they are affected by global warming, the interplay between flora, fauna and the environment in chemical terms, how pollutants interact with soils and minerals, and how radioactive waste can be securely stored for millennia. We do this by connecting the very big — mountains — with the very small — atoms and molecules, and the very fast — fundamental reactions — with the often very slow — weathering
If you share our passion for understanding and explaining how the world works — join us! To find out about opportunities in our laboratory, contact one of the group leaders: Erik Björn, Jean-François Boily, Michael Holmboe, C. André Ohlin, Andrey Shchukarev, and Staffan Sjöberg.