Zur NavigationLogin

DE EN

B4: Equilibrium and non-equilibrium processes in open systems via adaptive resolution simulations

The goal of the project is to extend the capabilities of adaptive resolution simulations schemes (AdResS) that treat different parts of the same system with different resolution and detail. In the first funding period, the available methods have been refined from the theoretical as well as practical point of view, providing them with increased formal solidity and efficient, reliable implementations in software platforms. In the future, we plan to focus on novel strategies to perform simulations in open, grand canonical environments. This will pave the way to studies of liquid systems with time-dependent concentrations of chemical species, and other nonequilibrium problems such as forced pulling of molecules in solvent and externally driven liquid flow.


Combined Experimental and Theoretical Investigation of Heating Rate on Growth of Iron Oxide Nanoparticles
Hamed Sharifi Dehsari, Maziar Heidari, Anielen Halda Ribeiro, Wolfgang Tremel, Gerhard Jakob, Davide Donadio, Raffaello Potestio, Kamal Asadi
Chemistry of Materials 29 (22), 9648-9656 (2017);
doi:10.1021/acs.chemmater.7b02872

From Classical to Quantum and Back: A Hamiltonian Scheme for Adaptive Multiresolution Classical/Path-Integral Simulations
Karsten Kreis, Mark E. Tuckerman, Davide Donadio, Kurt Kremer, Raffaello Potestio
J. Chem. Theory Comput. 12 (7), 3030-3039 (2016);
doi:10.1021/acs.jctc.6b00242

Accurate and general treatment of electrostatic interaction in Hamiltonian adaptive resolution simulations
M. Heidari, R. Cortes-Huerto, D. Donadio, R. Potestio
The European Physical Journal Special Topics 225 (8-9), 1505-1526 (2016);
doi:10.1140/epjst/e2016-60151-6

Toward Hamiltonian Adaptive QM/MM: Accurate Solvent Structures Using Many-Body Potentials
Jelle M. Boereboom, Raffaello Potestio, Davide Donadio, Rosa E. Bulo
J. Chem. Theory Comput. 12 (8), 3441-3448 (2016);
doi:10.1021/acs.jctc.6b00205

Reply to comments by R. Klein on Advantages and challenges in coupling an ideal gas to atomistic models in adaptive resolution simulations
K. Kreis, A. C. Fogarty, K. Kremer, R. Potestio
The European Physical Journal Special Topics 224 (12), 2505-2506 (2015);
doi:10.1140/epjst/e2015-02533-5

Advantages and challenges in coupling an ideal gas to atomistic models in adaptive resolution simulations
K. Kreis, A. C. Fogarty, K. Kremer, R. Potestio
The European Physical Journal Special Topics 224 (12), 2289-2304 (2015);
doi:10.1140/epjst/e2015-02412-1

Contact

This page uses cookies. By continuing to visit this site you agree to our use of cookies.

More info