Dirk Reith

Prof. Dr. Dirk Reith

Department of Engineering and Communication (DEC), Hochschule Bonn-Rhein-Sieg, Sankt Augustin, North Rhine-Westphalia, Germany
orcid
Director, Institute for Technology, Resource and Energy-effi...

Research Focus & Metrics

Academic Career Length

28Years (1999-Present)

(Calculated once Scilit publication data is synced: current year − year of first publication + 1)

Representative Publications

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12 August 2003 in Journal of Computational Chemistry
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Dirk ReithDirk Reith
Dirk Reith
MPMathias Pütz
Mathias Pütz
FMFlorian Müller‐Plathe
Florian Müller‐Plathe

23 February 2001 in Macromolecules
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Dirk ReithDirk Reith
Dirk Reith
HMHendrik Meyer
Hendrik Meyer
FMFlorian Müller-Plathe
Florian Müller-Plathe

10 October 2007 in Macromolecular Chemistry and Physics
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Vagelis HarmandarisVagelis Harmandaris
Vagelis Harmandaris
Dirk ReithDirk Reith
Dirk Reith
NVNico van der Vegt
Nico van der Vegt
KKKurt Kremer
Kurt Kremer

1 February 2000 in The Journal of Chemical Physics
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Dirk ReithDirk Reith
Dirk Reith
FMFlorian Müller-Plathe
Florian Müller-Plathe
The aim of this study is to understand deeper the thermal diffusion transport process (Ludwig–Soret effect) at the microscopic level. For that purpose, the recently developed reverse nonequilibrium molecular dynamics method was used to calculate Soret coefficients of various systems in a systematic fashion. We studied binary Lennard-Jones (LJ) fluids near the triple point (of one of the components) in which we separately changed the ratio of one of the LJ parameters mass, atomic diameter, and interaction strength while keeping all other parameters fixed and identical. We observed that the magnitude of the Soret coefficient depends on all three ratios. Concerning its sign we found that heavier species, smaller species, and species with higher interaction strengths tend to accumulate in the cold region whereas the other ones (lighter, bigger or weaker bound) migrate to the hot region of our simulation cell. Additionally, the superposition of the influence of the various parameters was investigated as well as more realistic mixtures. We found that in the experimentally relevant parameter range the contributions are nearly additive and that the mass ratio often is the dominating factor.

1 December 1999 in Computational and Theoretical Polymer Science
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FMF. Müller-Plathe
F. Müller-Plathe
Dirk ReithDirk Reith
Dirk Reith

15 October 2000 in The Journal of Chemical Physics
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HMHendrik Meyer
Hendrik Meyer
OBOliver Biermann
Oliver Biermann
RFRoland Faller
Roland Faller
Dirk ReithDirk Reith
Dirk Reith
FMFlorian Müller-Plathe
Florian Müller-Plathe
We implemented a coarse-graining procedure to construct mesoscopic models of complex molecules. The final aim is to obtain better results on properties depending on slow modes of the molecules. Therefore the number of particles considered in molecular dynamics simulations is reduced while conserving as many properties of the original substance as possible. We address the problem of finding nonbonded interaction parameters which reproduce structural properties from experiment or atomistic simulations. The approach consists of optimizing automatically nonbonded parameters using the simplex algorithm to fit structural properties like the radial distribution function as target functions. Moreover, any mix of structural and thermodynamic properties can be included in the target function. Different spherically symmetric inter-particle potentials are discussed. Besides demonstrating the method for Lennard-Jones liquids, it is applied to several more complex molecular liquids such as diphenyl carbonate, tetrahydrofurane, and monomers of poly(isoprene).