A set of four lectures (delivered in spring 2023) have been added to the Teaching / Mathematica page,  presenting the elements of Mathematica most useful to instructors in Chemical Engineering:
1 — Mathematica GUI.  Essential elements of the user interface.
2 — Mathematica Functions.   Most commonly used functions in science and engineering.
3 — ChE 230 Contents.  Mathematica features covered in our math methods course.
4 — Upper-level ChE Examples.  Illustrates how Mathematica can be used to solve ChE problems.

Milner group research undergraduate Wezi Mkandawire will be this year’s recipient of the the Douglas G. and Regina C. Evans Award for Research Achievement.  The Evans Award is presented each year to a graduating Schreyer Scholar, whose thesis work is distinguished by high quality, outstanding intellectual value, creativity, commitment and significance.  Congratulations (again) Wezi!

Wezi Mkandawire, undergraduate research student in the Milner group, has been awarded an NSF Graduate Research Fellowship.  Wezi will graduate this spring, and pursue a PhD in chemical engineering in the fall.  Wezi is a Millennium Scholar and an honors student.  He has published two first-author papers from his honors research:
— Mkandawire WD, Milner ST (2021) Simulated Osmotic Equation of State for Poly(ethylene Oxide) Solutions Predicts Tension-Induced Phase Separation. Macromolecules, 54(8):3613–3619.
— Mkandawire WD, Milner ST (2022) Pulling simulation predicts mixing free energy for binary mixtures. Soft Matter, 18(41):7998–8007.
Congratulations Wezi!

Last fall, I delivered a two-day online short course titled “Molecular Dynamics Simulation Techniques and Applications”, based on my graduate elective course of the same name.  The videos from that short course, and PDFs of the accompanying slides, are available on my Teaching page here.

Milner group PhD students Vineeth Bobbili and Shreya Shetty each recently defended their PhD theses.  Vineeth’s work focused on simulations of polymer entanglement, and phase behavior in coacervates; Shreya’s work centered on novel MD simulation methods to predict excess free energies, in both coarse-grained  and all-atom models.  Vineeth will join Intel at the end of the year; Shreya will pursue a postdoctoral position after spending time with family in India.  Congratulations to you both!  We will miss you.

Prof. Jian Qin, assistant professor of Chemical Engineering at Stanford University, has been awarded the 2022 John H. Dillon Medal of the American Physical Society.  The award is presented annually to a young researcher in polymer physics (within 12 years of their Ph.D.).  Jian was a postdoc in the Milner group 2011-2014, and thereafter a postdoc with Juan de Pablo at the University of Chicago before joining Stanford ChemE in 2015.  Jian did his Ph.D. in Chemical Engineering at the University of Minnesota, advised by Prof. David Morse (also a Milner postdoc, at ExxonMobil Corporate Research long ago!).  Congratulations Jian!

The old-school Unix editor, designed with the same philosophy, is vi.  vi uses terse and powerful typed commands to navigate in a document, insert and modify text, and search and replace.  A well-designed tutorial for learning vi is here.    Once you have learned the basics of vi, this summary is a convenient reference.

In Fall 2019, I taught a new course, “Simulation Techniques and Applications”.  As a capstone exercise for the course, students produced tutorial web pages illustrating different simulation techniques using Gromacs, with all files needed to run the examples supplied in a tarball.  The set of examples are presented here.

Our extensive tutorial in using Gromacs has been extensively revised.  The new version is available as before on the Teaching page.

We have added to the Teaching page a tutorial on bash shell scripting, which provides a convenient and powerful way to automate interactions with the Unix operating system.  Our group uses bash scripts to prepare input files, control simulation jobs, and extract results from log files.  The tutorial presents the language, followed by several annotated example scripts that illustrate the main applications and techniques we routinely use.