Brennon Shanks
Brennon Shanks
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statistical mechanics
Uncertainty-Aware Liquid State Modeling from Experimental Scattering Measurements
This dissertation is founded on the central notion that structural correlations in dense fluids, such as dense gases, liquids, and …
Brennon L. Shanks
Bayesian Analysis Reveals the Key to Extracting Pair Potentials from Neutron Scattering Data
The inverse problem of statistical mechanics is an unsolved, century-old challenge to learn classical pair potentials directly from …
Brennon L. Shanks
,
Harry W. Sullivan
,
Michael P. Hoepfner
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Accelerated Bayesian Inference for Molecular Simulations using Local Gaussian Process Surrogate Models
While Bayesian inference is the gold standard for uncertainty quantification and propagation, its use within physical chemistry …
Brennon L. Shanks
,
Harry W. Sullivan
,
Abdur R. Shazed
,
Michael P. Hoepfner
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Structure Optimized Potential Refinement (SOPR)
Structure-optimized potential refinement (SOPR) is designed to predict accurate and transferable interaction potentials from a provided set of site-site partial radial distribution functions, known as the inverse problem in statistical mechanics.
Brennon L. Shanks
Bayesian Force-Field Optimization
Structure and self-assembly are complex, emergent properties of matter that are often misrepresented by existing molecular simulation models. Bayesian optimization is an accurate and robust statistical method to optimize novel force fields based on experimental neutron/X-ray diffraction data to better model the structural behavior of liquid state systems.
Brennon L. Shanks
Many-Body Effects from Neutron Scattering
Neutron/X-ray diffraction measurements can be utilized to quantify many-body interactions at the same length scale as the interatomic interactions. We use a combination of electron structure theory and structure-optimized potential refinement to directly quantify the influence of third- and higher-order effects for real fluid ensembles.
Brennon L. Shanks
The Henderson Inverse Theorem
The Henderson Inverse Theorem is an important result on the relationship between the radial distribution function and pairwise additive potential in a statistical ensemble. This theorem is the basis for the structure-optimized potential refinement algorithm and provides a variational solution to the statistical mechanical inverse problem.
Brennon L. Shanks
Last updated on Dec 29, 2023
4 min read
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Kirkwood-Buff Theory of Fluid Thermodynamics
The Kirkwood-Buff solution theory was presented in a landmark paper in 1951. The theory relates particle number fluctuations in the grand canonical ensemble to integrals of the radial distribution function. In this short introduction to the topic, we will introduce the statistical mechanics required to understand Kirkwood-Buff solution theory.
Brennon L. Shanks
Last updated on Jun 13, 2023
7 min read
Transferable Force Fields from Experimental Scattering Data with Machine Learning Assisted Structure Refinement
Deriving transferable pair potentials from experimental neutron and X-ray scattering measurements has been a longstanding challenge in …
Brennon L. Shanks
,
J. J. Potoff
,
M. P. Hoepfner
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