Zobrazeno 1 - 10
of 249
pro vyhledávání: '"Bolhuis, P. G."'
We study rare transitions in Markovian open quantum systems driven with Gaussian noise, applying transition path and interface sampling methods to trajectories generated by stochastic Schr\"odinger dynamics. Interface and path sampling offer insights
Externí odkaz:
http://arxiv.org/abs/2411.00490
Autor:
Falkner, Sebastian, Coretti, Alessandro, Peters, Baron, Bolhuis, Peter G., Dellago, Christoph
Rare event sampling algorithms are essential for understanding processes that occur infrequently on the molecular scale, yet they are important for the long-time dynamics of complex molecular systems. One of these algorithms, transition path sampling
Externí odkaz:
http://arxiv.org/abs/2408.03054
Molecular dynamics is a powerful tool for studying the thermodynamics and kinetics of complex molecular events. However, these simulations can rarely sample the required time scales in practice. Transition path sampling overcomes this limitation by c
Externí odkaz:
http://arxiv.org/abs/2307.11240
Publikováno v:
J. Chem. Phys. 160, 024108 2024
Simulations of condensed matter systems often focus on the dynamics of a few distinguished components but require integrating the dynamics of the full system. A prime example is a molecular dynamics simulation of a (macro)molecule in solution, where
Externí odkaz:
http://arxiv.org/abs/2306.17672
Empirical force fields employed in molecular dynamics simulations of complex systems can be optimised to reproduce experimentally determined structural and thermodynamic properties. In contrast, experimental knowledge about the rates of interconversi
Externí odkaz:
http://arxiv.org/abs/2207.04558
Colloidal patchy particles with divalent attractive interaction can self-assemble into linear polymer chains. Their equilibrium properties in 2D and 3D are well described by Wertheim's thermodynamic perturbation theory which predicts a well-defined e
Externí odkaz:
http://arxiv.org/abs/2206.10997
Publikováno v:
Nat Comput Sci 3, 334 345 (2023)
Molecular self-organization driven by concerted many-body interactions produces the ordered structures that define both inanimate and living matter. Understanding the physical mechanisms that govern the formation of molecular complexes and crystals i
Externí odkaz:
http://arxiv.org/abs/2105.06673
From the point of view of statistical mechanics, a full characterisation of a molecular system requires the experimental determination of its possible states, their populations and the respective interconversion rates. Well-established methods can in
Externí odkaz:
http://arxiv.org/abs/2006.00868
Transition path sampling (TPS) is a powerful technique for investigating rare transitions, especially when the mechanism is unknown and one does not have access to the reaction coordinate. Straightforward application of TPS does not directly provide
Externí odkaz:
http://arxiv.org/abs/1907.04453
Autor:
Rodenburg, Jeroen, Paliwal, Siddharth, de Jager, Marjolein, Bolhuis, Peter G., Dijkstra, Marjolein, van Roij, René
Publikováno v:
J. Chem. Phys. 149, 174910 (2018)
We study the distribution of active, noninteracting particles over two bulk states separated by a ratchet potential. By solving the steady-state Smoluchowski equations in a flux-free setting, we show that the ratchet potential affects the distributio
Externí odkaz:
http://arxiv.org/abs/1807.09156