There has not been much activity on the group blog over the past 4 years – this was due to my temporary move to the US National Science Foundation to serve as the program director of the Process Systems, Reaction Engineering, and Molecular Thermodynamics program in the ENG/CBET division. Currently, I am still affiliated with NSF, acting as an Expert in the Chemical Process Systems cluster of CBET.

During my time at NSF, Alan Uy and Joe Whitmore (co-advised with Professor Chen Zhang) both completed and defended their PhD theses, each focusing on modeling and experimental validation of Atomic Layer Deposition processes.

Earlier today, group member Joe Whitmore presented his Ph.D. thesis proposal “Atomic Layer Deposition (ALD) on Non-traditional Substrates for Aerospace and Separation Process Applications,” research that is co-advised by Prof. Chen Zhang of our ChBE Department. Joe’s research will demonstrate the use of ALD on novel substrate materials and geometries for two applications: tunably permeable coatings for high efficiency separation membranes and single-element metal films for aerospace component fabrication. Connecting both applications is the need to fundamentally understand ALD nucleation and bulk film growth mechanisms. Joe’s research will take place both in our on-campus thin-film lab as well as NASA’s Goddard Space Flight Center. His work is supported by NASA and NSF.

Many changes have been taking place within the group and so this may be only partially complete: Joe Whitmore has joined the group as a PhD student. Joe will be co-advised with Prof. Chen Zhang and will develop ALD processes for organic and porous substrates. Aisha Al-Obaid is now in her second semester as an ChE assistant professor at Kuwait University, teaching classes in numerical analysis and starting up her research program this spring. Hossein Salami is now a postdoc at Georgia Tech in the Bommarius and Grover research groups working in a non-ALD bio-oriented project. Alan Uy spent nearly two weeks in Ben Guerir, Morocco last fall representing Team Maryland’s contribution to DarnaSol in the 2019 African Solar Decathlon. Since graduating in May 2019, Corinne Grob has been at Northrop Grumman near BWI. She started doing Systems Engineering work on a radar program and has moved up to Model Based Engineering in support of multiple programs.

Akanksha Bhat has left her position at NREL to accept a new position with Clean Power Research based in Kirkland, WA and is currently serving as the Product Manager for the company’s PV power simulation product. Jinay Shah graduated in Dec 2019 with M.Eng in Energy Systems Engineering and a graduate certificate in Mechanical Engineering and is now working as an Energy Engineer at CLEAResult in Atlanta. Tisha Travis has been working for W. R. Grace for 2 years as a process development engineer. Aarthi Vadapalli is now a thin-film process engineer at Micron Technology in Manassas, VA, and Justin Foss is co-oping in the Process System Infrastructure Design Team at the Tesla Gigafactory. Finally, I have started a year as program director of Process Systems, Reaction Engineering, and Molecular Thermodynamics in the CBET division of NSF.

This was a busy semester’s end with most of the group graduating and moving on to other things. The group members who graduated are:

Aisha Alobaid, Ph.D. Chemical Engineering, Modeling and optimization of a photovoltaic-electrolysis system for hydrogen generation

Akanksha Bhat, M.S. Systems Engineering, A multiscale resource management application for net-zero homes and communities

Justin Foss, B.S. Chemical Engineering

Corinne Grob, M.Eng. Chemical Engineering

Hossein Salami, Ph.D. Chemical Engineering, An experimental and graph theoretic study of atomic layer deposition processes for spacecraft applications

Jinay Shah, M.Eng. Sustainable Energy Engineering

Aarathi Vadapalli, M.Eng. Chemical Engineering

 Aisha Alobaid successfully defended her PhD thesis this week. Her thesis, Modeling and optimization of a photovoltaic-electrolysis system for hydrogen generation, started with the experimental liquid-phase deposition and evaluation of NiFe catalyst films on Ni foam substates. These films then were characterized by an array of electrochemical measurements and SEM imaging. From these measurements, the reaction rate constants corresponding to a pair of OER and HER reaction networks then were identified as part of a full-scale model of the electrochemical cell.
The electrochemical cell model then was combined with models for a PV array, battery system, and solar irradiance model which was optimized using several multi-objective optimization procedures. Aisha will return to Kuwait this fall to start her academic career as a professor in the Chemical & Biomolecular Engineering Department at Kuwait University

Early on Saturday 17 November 2018, an Antares rocket will launch from NASA’s Wallops Island Flight Facility for a resupply mission to the International Space Station. Aboard the Cygnus cargo vessel is MISSE-10, a materials science experiment that will expose a range of material samples to the surprisingly active environment of low Earth orbit (LEO) for over one year in space; the samples then will be returned to Earth for further evaluation.

Waste heat from the ISS is radiated to space by the large white panels seen in the top image. The pigment used to coat these radiators is designed for optimal emission of waste thermal radiation and minimal absorption of solar radiation. Because the (electrically) insulating pigment can become differentially charged in LEO, our group has been working in conjunction with NASA’s Goddard Space Flight Center to develop ultra-thin conductive coatings that do not interfere with the optical properties of the pigments and allow for the dissipation of static charge.

 Conductive thin films (less than 100 atoms thick)  of indium oxide (IO) and tin-doped indium oxide (ITO) were deposited by atomic layer deposition (ALD) on the pigment nanoparticles to create four samples that will be flown on this mission (an earlier MISSE mission image is seen in the center image; details of our mission are described in the Innovative Coatings Experiment). With the support of NASA and NSF, a special ALD reactor for depositing the IO and ITO films (bottom image) was constructed and then used by Hossein Salami, Alan Uy, Aarathi Vadapalli, and Corinne Grob of our research group, in conjunction with group alumnus Dr. Vivek Dwivedi, Associate Head of the NASA GSFC  Thermal Engineering Branch.

Additional information can be found in the ISR news story as well as the ChBE news.

Aisha and Hossein have arrived in Pittsburgh, PA for the 2018 AIChE Annual meeting. As can be seen in the top image, Aisha’s and Hossein’s posters were side-by-side during Monday afternoon’s poster session. Hossein’s poster focused on our group’s species-reaction graph analysis approach to chemical reaction networks. He will also be giving a talk on Wednesday on our NASA-sponsored atomic layer deposition of indium oxide thin films.
Aisha’s poster focused on the optimal wiring of PV cells and by-pass diodes to maximize the economic performance of the resulting PV modules under partial-shading conditions. She also gave a talk immediately following the poster session on her experimental and modeling study of the hydrogen and oxygen evolution reactions in electrolyzers used to split water.

Specific times and links to the abstracts can be found in the previous post.

182a A Combined Graphical / Algebraic Method for Model Reduction and Analysis of Chemical Reaction Networks: Application to Atomic Layer Deposition Process
Hossein Salami, Aisha Alobaid and Raymond A. Adomaitis
Chemical & Biomolecular Engineering, Institute for Systems Research, University of Maryland, College Park, MD 
Monday, October 29, 2018 03:30 PM – 05:00 PM David L. Lawrence Convention Center – Exhibit Hall B

182b Optimal Solar Cell Configuration Under Partially Shaded Conditions
Aisha Alobaid and Raymond A. Adomaitis
Chemical & Biomolecular Engineering, Institute for Systems Research, University of Maryland, College Park, MD 
Monday, October 29, 2018 03:30 PM – 05:00 PM David L. Lawrence Convention Center – Exhibit Hall B

217f Kinetic Investigation of Nickel-Iron Layered Double Hydroxide for Hydrogen Evolution in an Alkaline Electrolyte
Aisha Alobaid¹, Chunsheng Wang² and Raymond A. Adomaitis¹
(1) Chemical & Biomolecular Engineering, Institute for Systems Research, University of Maryland, College Park, MD, (2) Chemical and Biological Engineering, University of Maryland, College Park, MD 
Monday, October 29, 2018 05:00 PM – 05:18 PM David L. Lawrence Convention Center – 401

574h Investigation of Electrical and Optical Properties of Indium Oxide Thin-Films Prepared By Atomic Layer Deposition Using Trimethylindium and Ozone Precursors
Hossein Salami¹, Alan Uy¹, Vivek Dwivedi² and Raymond A. Adomaitis¹
(1) Chemical & Biomolecular Engineering, Institute for Systems Research, University of Maryland, College Park, MD, (2) NASA-GSFC, Greenbelt, MD 
Wednesday, October 31, 2018 05:36 PM – 05:54 PM David L. Lawrence Convention Center – 329 

After spending nearly a day getting Open Modelica running on my MacBook, I decided to write things down to hopefully help others in the group avoid the problems and ambiguities I encountered. My Mac operating system is OS X 10.11.6 at this time.

At the start of the installation, I had two accounts on my computer: Admin and ray, with admin and regular user privileges, respectively. Following directions on the Open Modelica download page, I downloaded MacPorts, skipping the Xcode installation entirely without any problems so far. I used my own account but made sure MacPorts installed in the root directory. Next,

echo rsync://build.openmodelica.org/macports/ >> /opt/local/etc/macports/sources.conf

which would not work even from the Admin account – permission was denied because the file sources.conf was owned by wheel and so I could not append the path above. To solve this, I enabled my root account, logged into it, and finally was able to execute this command. I then switched to Admin, enabled admin privileges for ray to add that account to the sudo list. I then went back to account ray and did everything from there (not from root as specified on the OpenModelica page). I then

sudo port selfupdate
sudo port install gcc44
sudo port install openmodelica-devel +libraries

which all went well except for some warnings during the gcc installation.

At this point, Modelica was installed as basically a set of libraries – looking in /Applications/MacPorts, no applications were found. So then I went to to the OpenModelica OMEdit page and downloaded from nightly builds/mac/binaries/release the 1.12.0 version .mkpg and installed that. That not only gave me OMEdit.app but also OMNotebook.app, OMShell.app, and Python 2.7 – more on that next. Note that all of the Modelica software above takes about 6-7 GB of space.

To check if things are working, the following should produce a plot of a bouncing ball (note that the location of BouncingBall.mo may be different for you). To start, click on OMShell.app and then enter

loadModel(Modelica)
loadFile(“/opt/openmodelica/share/doc/omc/testmodels/BouncingBall.mo”)
list(BouncingBall)
simulate(BouncingBall, stopTime=3.0)
plot({h})

To test my own ODE model, I first created the file test.mo located on my desktop and containing:

model firstODE “First order initial value problem”
  Real x “State variable”;
initial equation
  x = 2 “Initial condition”;
equation
  der(x) = 1-x;
end firstODE;

and then

cd(“/Users/ray/desktop”)
loadFile(“test.mo”)
simulate(firstODE, startTime=0, stopTime=3)
plot(x)

Note that loadFile() will return a false if there are syntax errors or special characters in the test.mo file.

Python

After adding a 0.5 TB SSD to my laptop I needed to reinstall Python. I’ve used the Enthought distribution in that past because the version of Python that comes with OS X does not have PyLab and other packages we use. Since the previous time I installed it, Enthought seems to have wrapped its Python distribution with a deployment manager environment EDM. This works well for me because I always use Python from the command-line interface. After installation of EDM, I needed to install the packages we use by opening a terminal window and

edm install

to install the edm shell and then

edm install scipy
edm install matplotlib
edm install pyside
edm install networkx

and more. Note that pyside is needed for matplotlib to work because it provides the GUI toolkit Qt necessary to display the plots. To run a python script

edm python myscript.py

and to use python interactively

edm shell
python

I also installed Enthought’s canopy which provides a graphical Python package manager and an interactive analysis environment that includes a code editor,  IPython window, and simplified Jupyter access. I downloaded the 64-bit macOS Python 2.7b distribution which includes everything we need except networkx which can be downloaded using the Canopy package manager. Note that the first time I opened the Canopy editor, I had to Reset the python environment… through Canopy Tools => Troubleshoot menu.

LaTeX

I have been using the same distribution of LaTeX for 10 years. Therefore, I’m going to try MacTeX 2018 since it seems to include every package we use (including ChemFig?) and TeXShop as the front end. After downloading and installing it, everything worked perfectly.

Alan Uy, a PhD student in our research group, passed the ChBE Department Research Aptitude Exam (RAE) this week, clearing the way for Alan to focus on his thesis research. Alan received his BS and MS in ChE from Maryland; his MS thesis research Systems Engineering-Based Model Development: Application to Predictive Simulation of a Net-zero Home was vital to the success of our 2017 Solar Decathlon house automation system, work that is currently being continued by new MSSE student Akanksha Bhat. Alan’s current PhD research is supported by the NASA Goddard Space Flight Center and combines modeling and reactor development work for Atomic Layer Deposition of thin films for optical telescope applications.