COOKIES: By using this website you agree that we can place Google Analytics Cookies on your device for performance monitoring. |

University of Cambridge > Talks.cam > Lennard-Jones Centre > A tour of the MaZe for classical modeling of supercapacitors

## A tour of the MaZe for classical modeling of supercapacitorsAdd to your list(s) Download to your calendar using vCal - Sara Bonella, EPFL
- Monday 11 November 2024, 14:00-14:30
- Zoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.
If you have a question about this talk, please contact Kang Wang. In several domains of physics, including first principles simulations and classical models for polarizable systems, the minimization of an energy function with respect to a set of auxiliary variables must be performed to define the dynamics of physical degrees of freedom. In this talk, a recent and effective formalism to simulate this type of system will be discussed: the Mass-Zero (MaZe) Constrained Dynamics [1]. In MaZe, the minimum condition is imposed as a constraint on the auxiliary variables treated as degrees of freedom of zero inertia driven by the physical system. The method is formulated in the Lagrangian framework, enabling the properties of the approach to emerge naturally from a fully consistent dynamical and statistical viewpoint [2] and avoid some of the limitation of alternative methods while preserving high numerical efficiency. MaZe has been adapted to address several relevant problems, including first principles molecular dynamics based on orbital-free density functional theory [3] and classical polarizable models [4], and a new approach for evaluating electrostatic interactions. In this seminar, we’ll focus on its use as an engine to simulate classical models of supercapacitors [5]. References: 1. A. Coretti, S. Bonella, G. Ciccotti, “Constrained molecular dynamics for polarizable models”, The Journal of Chemical Physics Communications, 149 (2018) 191102. 2. S. Bonella, A. Coretti, R. Vuilleumier, G. Ciccotti, “Adiabatic motion and statistical mechanics via mass-zero constrained dynamics”, PCCP , 22 (2020) 10775. 3. A. Coretti, T. Baird, R. Vuilleumier, and S. Bonella, “Mass-zero constrained dynamics for simulations based on orbital-free density functional theory “, The Journal of Chemical Physics, 157 (2022) 214110. 4. A. Coretti, L. Scalfi, C. Bacon, B. Rotenberg, R. Vuilleumier, G. Ciccotti, M. Salanne, and S.Bonella, “Mass-zero constrained molecular dynamics for electrode charges in simulations of electrochemical systems”, The Journal of Chemical Physics, 152 (2020) 194701. This talk is part of the Lennard-Jones Centre series. ## This talk is included in these lists:- Hanchen DaDaDash
- Lennard-Jones Centre
- Zoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09
Note that ex-directory lists are not shown. |
## Other listsDepartment of Public Health and Primary Care geography Shaping the Future - Cambridge Public Policy Lecture Series## Other talksRothschild Public Lecture- Refugee mathematicians from Nazi Germany with an emphasis on the U.K Random growth models with half space geometry The Genesis of Relationism. Leibniz's Early Theory of Space and Newton's Scholium. Cancer stem cells, evolution and heterogeneity Scaling Formal Verification with Machine Learning Operator Algebras |