William R. Smith

Mathematics and Statistics, Un. of Guelph
Adjunct Prof., Chem. Eng., Un. of Waterloo
Macroscopic and molecular thermodynamics,
Machine Learning, CO2 capture

[William R. Smith @WSmithGuelph]

Happy to share the latest paper from our group, reviewing the relationship and inter-convertibility of stochiometric and non-stoichiometric formulations of chemical reaction equilibrium.
https://t.co/wLGnAZlZk9

[William R. Smith @WSmithGuelph]

@CoryMSimon This is/should be taught in every introductory numerical methods class; ditto even in secondary school mathematics classes.

[William R. Smith @WSmithGuelph]

@janhjensen AI models are simply nonlinear (in the parameters) regression models, nothing more, nothing less (except for their sexy name). They only reliably produce "interpolations", which are different than "predictions". Only scientifically based models can "predict" (i.e. extrapolate).

[William R. Smith @WSmithGuelph]

@andrewwhite01 I strongly suggest updating to LaTeX. It's NOT hard to learn Just install/ get access to a good interface (WinEdt or Overleaf) and get a sample document created by a friend in your field. Then just play with it for an afternoon by changing things to see what happens.

[William R. Smith @WSmithGuelph]

@NinaStrohminger Brilliant! But I hope your final conclusion is meant in jest and let's all hope that such male jerks are a disappearing minority.

[William R. Smith @WSmithGuelph]

I've just posted a PDF job in computational chemistry on https://t.co/9vR9zbPT08, the free job board for scientists, by scientists! @jobRxiv

[William R. Smith @WSmithGuelph]

@jchodera @proteneer The SE dates to the 1700's, well before thermodynamics arose. If you work in a narrow enough area of stat mech, thermo is less important. But if you want to use it to study the molecular basis for e.g. heat engines in general, or electrolyte solns, it's critically important.

[William R. Smith @WSmithGuelph]

Ideal-gas property calculations for carbon capturing solvent species. We used G3B3 and G4; any suggestions for a better way? (BTW, the usual B3LYP is terrible for these species!)
https://t.co/JhWzD6y5am

[William R. Smith @WSmithGuelph]

A Basic Le Chatelier Principle using first-year calculus, that works without "exceptions": DOI :10.1007/s10910-020-01140-3 #compchem #Science

[William R. Smith @WSmithGuelph]

"An Efficient Molecular Simulation Methodology for Chemical Reaction Equilibria In Electrolyte Solutions: Application to CO2 Reactive Absorption", #compchem J. Noroozi and W.R. Smith https://t.co/9crpaG7wu7

[William R. Smith @WSmithGuelph]

Just uploaded "Chemical Reaction Stoichiometry: A Key Link between Thermodynamics and Kinetics, and an Excel Implementation" to ChemRxiv. I'm interested in your opinion as to the importance of this approach for chemists. #compchem

[William R. Smith @WSmithGuelph]

Molecular Simulation of Chemical Reaction Equilibrium by
Computationally Efficient Free Energy Minimization #compchem https://t.co/XTIoFBK8SA

[William R. Smith @WSmithGuelph]

Just out in ACS @ACSCentSci . "Molecular Simulation of Chemical Reaction Equilibrium by Computationally Efficient Free Energy Minimization", DOI: 10.1021/acscentsci.8b00361. This paper combines undergraduate macroscopic physical chemistry concepts with molecular simulation.

[William R. Smith @WSmithGuelph]

"Recent progress in the molecular simulation of thermodynamic properties of aqueous electrolyte solutions" #compchem https://t.co/alWlHUiGh6

[William R. Smith @WSmithGuelph]

Flexible molecule simulation methodology paper accepted for publication by J. Chem. Phys., preprint at https://t.co/AYWj8BlvHB

[William R. Smith @WSmithGuelph]

#compchem #science Correctly simulating caloric properties for force fields with intramolecular contributions https://t.co/ffJiFbHQ4m

[William R. Smith @WSmithGuelph]

I propose a march supporting #alternativefacts. Marchers wear a Pinocchio nose, carry posters that the moon is made of Swiss cheese, etc.

[William R. Smith @WSmithGuelph]

Latest verification (by MD slab methodology) of our 2013 (and 2011!) MC NaCl solubility for Joung-Cheatham SPC/E force field:JCP 145, 204509

[William R. Smith @WSmithGuelph]

#compchem Postdoc position available in molecular simulation of reactive absorption of CO2, starting early 2017 https://t.co/ldk73QSXvh