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pro vyhledávání: '"Searles, A. J."'
Animals, especially insects, navigate their environments using complex strategies that integrate responses to chemical signals such as pheromones. The relative importance an insect places on foraging, finding a mate or other tasks can significantly i
Externí odkaz:
http://arxiv.org/abs/2411.09092
Constraining molecules in simulations (such as with constant bond lengths and/or angles) reduces their degrees of freedom (DoF), which in turn affects temperature calculations in those simulations. When local temperatures are measured, e.g. from a se
Externí odkaz:
http://arxiv.org/abs/2402.11171
Autor:
Searles, Debra J., Sanderson, Stephen
In this perspective we consider how modern statistical mechanics and response theory can be applied to understand the response of polar molecules to an applied electric field and the fluctuations in these systems. Results that are consistent with the
Externí odkaz:
http://arxiv.org/abs/2401.02862
Publikováno v:
J. Phys. Chem. C, 128 (5), 2190-2204 (2024)
Advanced supercapacitors have great potential to transform how we store and utilize energy, leading to more efficient and sustainable energy systems. This study reveals the structural features influencing the interfacial thermal transport and electri
Externí odkaz:
http://arxiv.org/abs/2311.02267
Publikováno v:
Prog Theor Exp Phys (2023)
Fluctuation theorems (FTs) quantify the thermodynamic reversibility of a system, and for deterministic systems they are defined in terms of the dissipation function. However, in a nonequilibrium steady state of deterministic dynamics, the phase space
Externí odkaz:
http://arxiv.org/abs/2305.19457
Autor:
Tee, Shern Ren, Searles, Debra J.
Publikováno v:
J. Chem. Theory Comput. 2023, 19, 10, 2758-2768
Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of CPM MD to t
Externí odkaz:
http://arxiv.org/abs/2302.12414
A new framework for computing a general local self-diffusion coefficient using statistical mechanics
Publikováno v:
Journal of Chemical Theory and Computation, 18 (6), 3357-3363 (2022)
Widely applicable, modified Green-Kubo expressions for the local diffusion coefficient ($D_l$) are obtained using linear response theory. In contrast to past definitions in use, these expressions are statistical mechanical results. Molecular simulati
Externí odkaz:
http://arxiv.org/abs/2205.06374
Autor:
Tee, Shern R., Searles, Debra J.
Publikováno v:
J. Chem. Phys. 156, 184101 (2022)
Molecular dynamics (MD) simulations of complex electrochemical systems, such as ionic liquid supercapacitors, are increasingly including the constant potential method (CPM) to model conductive electrodes at specified potential difference, but the inc
Externí odkaz:
http://arxiv.org/abs/2201.12963
Publikováno v:
In Electrochimica Acta 10 January 2024 474
Autor:
Loi, Quang K., Searles, Debra J.
Publikováno v:
In Chemical Engineering Science 5 December 2023 282