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B1: Inverse problems in coarse-grained particle simulations

Coarse-graining (CG) is an indispensable tool in computational materials science, but the associated upscaling and downscaling processes have to be designed with great care. Each of these interscale transfers comes with important inverse problems to be solved, most of which are ill-posed or ill-conditioned. In this project, we apply rigorous techniques from the mathematical field of inverse and ill-posed problems to provide a mathematically rigorous foundation of existing and/or new upscaling processes. Furthermore, we develop novel CG algorithms in which one can incorporate thermodynamic constraints in a more natural way.


Relative entropy indicates an ideal concentration for structure-based coarse graining of binary mixtures
David Rosenberger and Nico F. A. van der Vegt
Phys. Rev. E 99, 053308 (2019);
doi:10.1103/PhysRevE.99.053308

Transferability of Local Density-Assisted Implicit Solvation Models for Homogeneous Fluid Mixtures
David Rosenberger, Tanmoy Sanyal, M. Scott Shell, and Nico F. A. van der Vegt
J. Chem. Theory Comp 15, 2881-2895 (2019);
doi:10.1021/acs.jctc.8b01170

Cosolute effects on polymer hydration drive hydrophobic collapse
Divya Nayar and Nico F. A. van der Vegt
J. Phys. Chem. B 122, 3587-3595 (2018);
doi:10.1021/acs.jpcb.7b10780

Addressing the temperature transferability of structure based coarse graining models
David Rosenberger and Nico F. A. van der Vegt
Phys.Chem.Chem.Phys 20, 6617-6628 (2018);
doi:10.1039/c7cp08246k

The Hydrophobic Effect and the Role of Cosolvents
Nico F. A. van der Vegt, Divya Nayar
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
Divya Nayar, Angelina Folberth, Nico F. A. van der Vegt
Physical Chemistry Chemical Physics 19 (28), 18156-18161 (2017);
doi:10.1039/c7cp01743j

Fréchet differentiability of molecular distribution functions I. $$L^\infty $$ L ∞ analysis
Martin Hanke
Letters in Mathematical Physics 108 (2), 285-306 (2017);
doi:10.1007/s11005-017-1009-0

Well-Posedness of the Iterative Boltzmann Inversion
Martin Hanke
Journal of Statistical Physics 170 (3), 536-553 (2017);
doi:10.1007/s10955-017-1944-2

An inverse problem in statistical mechanics
Martin Hanke
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
Francisco Rodríguez-Ropero, Philipp Rötzscher, Nico F. A. van der Vegt
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
Ran Zhang, Nico F. A. van der Vegt
Macromolecules 49 (19), 7571-7580 (2016);
doi:10.1021/acs.macromol.6b01132

Comparison of iterative inverse coarse-graining methods
David Rosenberger, Martin Hanke, Nico F.A. van der Vegt
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
Francisco Rodríguez-Ropero, Timir Hajari, Nico F. A. van der Vegt
The Journal of Physical Chemistry B 119 (51), 15780-15788 (2015);
doi:10.1021/acs.jpcb.5b10684

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