269 citations · 1.1k across the 36 of their papers we have counts for
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Local temperature measurement in molecular dynamics simulations with rigid constraints
Stephen Sanderson, Shern R. Tee, Debra J. Searles
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 t…
Fluctuation theorems and distribution functions for polar molecules in an electric field
Debra J. Searles, Stephen Sanderson
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 t…
Machine learning a time-local fluctuation theorem for nonequilibrium steady states
Stephen Sanderson, Charlotte F. Petersen, Debra J. Searles
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…
A new framework for computing a general local self-diffusion coefficient using statistical mechanics
Michelle A. Hunter, Baris Demir, Charlotte F. Petersen +1
Widely applicable, modified Green-Kubo expressions for the local diffusion coefficient () are obtained using linear response theory. In contrast to past definitions in use, th…
A Live Maxwell's Demon
Howard J. M. Hanley, Debra J. Searles
The first direct experimental replication of the Maxwell Demon thought experiment is outlined. The experiment determines the velocity/kinetic energy distribution of the particles i…
Ergodicity of non-Hamiltonian equilibrium systems
Denis J. Evans, Stephen R. Williams, Lamberto Rondoni +1
It is well known that ergodic theory can be used to formally prove a weak form of relaxation to equilibrium for finite, mixing, Hamiltonian systems. In this Letter we extend this p…