B1: Inverse Problems in Coarse-Grained Particle Simulations
This project is concerned with the inverse problem of determining effective potentials for coarse-grained (CG) particle simulations. We apply mathematical theory to investigate the convergence of standard techniques for computing such potentials from the radial distribution functions of the associated beads as given data. The ultimate goal is to use the resulting insight to develop new CG potentials that are better suited for thermodynamically transferable CG simulations.
The Hydrophobic Effect and the Role of Cosolvents
The Journal of Physical Chemistry B 121 (43),
9986-9998
(2017);
doi:10.1021/acs.jpcb.7b06453
Molecular origin of urea driven hydrophobic polymer collapse and unfolding depending on side chain chemistry
Physical Chemistry Chemical Physics 19 (28),
18156-18161
(2017);
doi:10.1039/c7cp01743j
Well-Posedness of the Iterative Boltzmann Inversion
Journal of Statistical Physics,
(2017);
doi:10.1007/s10955-017-1944-2
Fréchet differentiability of molecular distribution functions II: the Ursell function
Letters in Mathematical Physics,
(2017);
doi:10.1007/s11005-017-1010-7
Fréchet differentiability of molecular distribution functions I. $$L^\infty $$ L ∞ analysis
Letters in Mathematical Physics,
(2017);
doi:10.1007/s11005-017-1009-0
An inverse problem in statistical mechanics
in Oberwolfach Reports, Editor: Gerhard Huisken, Chapter Report No. 08/2017, EMS, Zürich, Series: Oberwolfach Reports , Vol. 14 (2017);
doi:10.4171/OWR/2017/8
Comparison of Different TMAO Force Fields and Their Impact on the Folding Equilibrium of a Hydrophobic Polymer
The Journal of Physical Chemistry B 120 (34),
8757-8767
(2016);
doi:10.1021/acs.jpcb.6b04100
Study of Hydrophobic Clustering in Partially Sulfonated Polystyrene Solutions with a Systematic Coarse-Grained Model
Macromolecules 49 (19),
7571-7580
(2016);
doi:10.1021/acs.macromol.6b01132
Comparison of iterative inverse coarse-graining methods
The European Physical Journal Special Topics 225 (8-9),
1323-1345
(2016);
doi:10.1140/epjst/e2016-60120-1
Mechanism of Polymer Collapse in Miscible Good Solvents
The Journal of Physical Chemistry B 119 (51),
15780-15788
(2015);
doi:10.1021/acs.jpcb.5b10684
Contact
- Prof. Dr. Martin Hanke-Bourgeois
- Institut für Mathematik
- Universität Mainz
- Staudingerweg 9
- D-55128 Mainz
- Tel: +49 6131 39 22528
- Fax: +49 6131 39 23331
- hankeLhkapt@V.BBdseYClmathematik.uni-mainz.de
- http://www.mathematik.uni-mainz.de/Members/hanke
- Prof. Dr. Nico van der Vegt
- Institut für Physikalische Chemie
- Technische Universität Darmstadt
- Alarich-Weiss-Straße 10
- D-64287 Darmstadt
- Tel: +49 6151 16 4356
- Fax: +49 6151 16 2048
- vandervegto@nFrRxcsi.tu-darmstadt.de
- http://www.cpc.tu-darmstadt.de/cpc/