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The usage of particle based dynamics simulations to provide insight at different scales is the central theme of my research. I am also very interested in developing new simulation models or techniques, as well as theoretical (numerical) models, in order to tackle unresolved problems in the field of chemical physics.

Please browse around and do not hesitate to contact me if you have any questions or if you are looking for collaborations.

Disclaimer

The views expressed here are the author’s own and do not have to represent necessarily the views of the affiliated institutions.

BibLib 0.1 released!

We (Sebastian an me) have finally released the first production/stable version of the python library BibLib! It’s a (pure) python library that provides several useful classes, methods and functions to work with BibTeXW bibliographic data within your python scripts.

As an example, this small code snippet shows (one way) how you can utilize BibLib to fetch an bibliographic record by its DOIW and add it to an existing BibTeX file:

from biblib import db_from_file, entry_from_doi, db_to_file

db = db_from_file('bibtex.bib')
entry = entry_from_doi('10.1088/0959-5309/43/5/301')
db.add_entry(entry)
db_to_file(db, 'new.bib', encode=False)

I made you curious? Have a look at the project documentation, which comes with an tutorial and the full API!

project approved!

I can grateful announce: The DFG (Deutsche Forschungsgemeinschaft) approved financial support for my research project, named

“Investigation on Heat-Transfer Fluids by means of Computer Simulations:
Focus on Ionic Liquids & Ionanofluids”, RO 5137/1!dfg_logo_schriftzug_blau

I will soon start to conduct it at the Mulliken Center for Theoretical Chemistry of the Universität Bonn. I also very much appreciate the hospitality of the Mulliken Center and University!
logo_uni-bonn

Semi-Flexible dense polymer brushes in flow – Simulation & Theory (Update)

A talk given at the Institute of Physical Chemistry in Cologne on June 1st 2015.

This talk includes an updated version of the theoretical part to become consistent with our final theoretical model published in EPL 109, 68001 (2015)!

Continue reading Semi-Flexible dense polymer brushes in flow – Simulation & Theory (Update)

libinclude released!

libinclude logo 1If you are working frequently on the command shell of POSIX systems, you may also make use of shell scripts in a more sophisticated manner than just executing a pile of commands. At this point I came to the conclusion, that one can save up  a lot of stupid copy & paste work by transferring often used functions to a separate file which can be simply included if necessary.

I use shell scripts extensively in order to create, execute and finally analyse computer simulations in a highly automatize way. Here I can often re-use functions, like those which are extracting data from output files, e.g.. To make the usage of those libraries more comfortable, Sebastian and me have developed libinclude.

Continue reading libinclude released!

New Paper: Dense brushes of stiff polymers or filaments in fluid flow

systemA new paper on my part was just published yesterday in  Europhysics Letters [F. Römer, D. A. Fedosov, EPL 109, 68001, doi: 10.1209/0295-5075/109/68001]. It deals with a theory which can predict the behaviour of a dense semi-flexible polymer brush in fluid flow and its influence on the flow field. The theory was evaluated against smooth dissipative particle dynamics (SDPD) simulations. IOP Publishing kindly allows me to provide the PDF on my personal website for download.

 

From Atomistic to Coarse Grain Systems – Procedures & Methods

A talk given at the Mulliken Center in Bonn on November 27th 2014.

Abstract

The physical and mathematical basis as well as the historical background of the most popular coarse graining methods (Reverse/Inverse Monte-Carlo, Iterative Boltzmann Inversion and Force Matching method) in the field of fluids and soft matter are presented here. In terms of lengths and time scale, I refer here to the classical coarse grain systems, which are in between the atomistic and mesoscale systems. The focus is on the path to derive the coarse grain force fields from reference data obtained from atomistic simulations. Continue reading From Atomistic to Coarse Grain Systems – Procedures & Methods

Why wgserve.de?

Some times the question was raised: “Why you’re using such a strange domain name?” To satisfy your curiosity I’d like to explain it here in a few sentence.

When I study chemistry I’ve lived  for a couple of years in a shared flat with other students. Due to this time, end of the 1990’s, it was not common to have a persistent internet connection at home. At least not in Germany. If one was already online, then usually by using a modemW or an ISDNW connection. Network routerW which simply connects all your devices by wire or wireless were due to the price relatively rare in non-commercial environment at those days.

Therefore we wired our flat up, and I set up a small personal computer (486 DX4W), first running WindowsNT later with Linux as OS, in order to share the internet connection, which was served (on demand!) by an ISDN line. This machine was called wgserve from WG, which is the abbreviation for Wohngememeinschaft (shared flat in German) and Server obviously.