dr_ether: (Default)
Ok so far the week has been great, and so was the last one.

On the fun side of things I have had the joy of taking Sam to Wendy House in Leeds. It was touch an go for a bit as Sam had been not at her best for part of the day, a shame as she'd been looking forward to going for some time. But when it closer to us having to get ready and go she sprung into action and soon I was off to Leeds with a sexy silver mini dress clad lady (epic win!)

Wendy House was busy, and there was a fairly large contingent of the Manchester crowd (well it's not like Manchester has a good goth club any more), and we met up with Sam's mate Mel, and also Becky who Sam knew from some time back. Over all worth the effort and Sam has proclaimed that we go again next month.

As far as work is concerned right now I have a job interview on Friday in Essex, had one telephone interview last Thursday for a programming job, got head hunted for a consultancy job yesterday and also a financial analyst job. I also know my supervisor got asked for a reference by the guys in Venice for a postdoc there.

Paper wise, number 4 is half done, 5 is my freebie and is actually just paper 4 but for a more computational audience. Paper 6 has just been started and 7 is in planning (it's a review so I don't need results, just papers to read). The thesis is now at close 50,000 words, 75% complete, and looks like this.

Chapter 1 - Introduction and Background - A history of water models from the last 7 decades of research and what types of things have been done to make significant progress after the last 25 years of computational models. Covers point charge and multipolar models, ab initio and empirical models, polarizable models and those models that have been developed using AI. - Complete - 13,000 words.

Chapter 2 - Methods - Overview of all the methods used in the work covering the basics of molecular models, ab initio calculations, Quantum Chemical Topology, Multipolar Electrostatics, Neural Networks, Radial Basis Function Networks, Kriging Models and Molecular Dynamics - Editing - 9,000 words.

Chapter 3 - Research Work - Made up of sections devoted to each paper I have worked on/writing now, includes
Paper 1 - Asymptotic Dipole Enhancement of Water molecule with increasing cluster size: A QCT Analysis.
Paper 2 - A Dynamically Polarizable Water model using Multipole Moments predicted by NNs
Paper 3- Beyond Point Charges: A Dynamically Polarizable Peptide Potential - part of collaboration work so this subsection focuses on the methods I developed rather than the results.
Paper 4 + 5 - Construction of an Optimal Dynamically Polarizable Water model using Multipole Moments predicted by Machine Learning : in progress right now and will be submitted at the end of the month - not inserted into thess yet.
Paper 6 - MD simulation using a Dynamicall Polarizable Water Model using Multipole Moments Predicted by NNs - started

Total Words so far - 24,000
 
Chapter 4 - Overall conclusions - not started

Chapter 5 - Future work


So yeah it's turning into a beast. This time six months ago I would never have thought I could put this together.

Well back to work for me.

Teaser.....

Aug. 2nd, 2007 12:03 pm
dr_ether: (Default)
For those of you that give a shit..... my paper.......

The Asymptotic Behavior of the Dipole and Quadrupole Moment of Single Water Molecule from Gas Phase to Large Clusters: a QCT Analysis.

CM Handley and PLA Popelier*

Abstract

          Water undergoes important electrostatic changes within clusters and the liquid phase, in particular the enhancement of the dipole moment of a central water molecule. We systematically investigate the effect increasing cluster size (up to 21-mer) has on the dipole, and quadrupole moments of a water molecule located at the centre of a cluster. Using hundreds of clusters, sampled from a Molecular Dynamics simulation, molecular multipole moments are reconstructed from the atomic multipole moments. These atomic multipole moments are obtained by Quantum Chemical Topology (QCT) from the ab initio electron densities of water clusters, calculated at three levels of theory, viz. B3LYP/6-311+G(2d,p), B3LYP/aug-cc-pVTZ and MP2/6-311+G(2d,p). There is a substantial increase in the average dipole moment with increasing cluster size, with asymptotic behavior emerging.



Any questions on this stuff just say guys.... I'm sure a lot of you are thinking 'Just why the fuck bother?' and a good question that would be.

November 2011

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