Skip to main content    

An official website of the United States government

Here’s how you know

**Official websites use .gov**              A **.gov** website belongs to an official government organization in the United States.            

**Secure .gov websites use HTTPS**              A **lock** (  LockA locked padlock) or **https://** means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.            

https://www.nist.gov/itl/math/acmd-seminar-modeling-chemical-separations-all-silica-zeolite-crystals-and-spiral-wound

            -  Topics  -  All Topics 
-  Advanced communications 
-  Artificial intelligence 
-  Bioscience 
-  Buildings and construction 
-  Chemistry 
-  Climate 
-  Cybersecurity 
-  Electronics 
-  Energy 
-  Environment 
-  Fire 
-  Forensic science 
-  Health 
-  Information technology 
-  Infrastructure 
-  Manufacturing 
-  Materials 
-  Mathematics and statistics 
-  Metrology 
-  Nanotechnology 
-  Neutron research 
-  Performance excellence 
-  Physics 
-  Public safety 
-  Resilience 
-  Standards 
-  Transportation 
 
            -  Publications 
            -  Labs & Major Programs  -  Laboratories    -  Communications Technology Laboratory 
  -  Engineering Laboratory 
  -  Information Technology Laboratory 
  -  Material Measurement Laboratory 
  -  Physical Measurement Laboratory 
-  User Facilities    -  NIST Center for Neutron Research 
  -  CNST NanoFab 
-  Research Test Beds 
-  Research Projects 
-  Tools & Instruments 
-  Major Programs    -  Baldrige Performance Excellence Program 
  -  CHIPS for America Initiative 
  -  Manufacturing Extension Partnership (MEP) 
  -  Office of Advanced Manufacturing 
  -  Special Programs Office 
  -  Technology Partnerships Office 
 
            -  Services & Resources  -  Standards and Measurements    -  Calibration Services 
  -  Laboratory Accreditation (NVLAP) 
  -  Quality System 
  -  Standard Reference Materials (SRMs) 
  -  Standards.gov 
  -  Time Services 
  -  Office of Weights and Measures 
-  Software 
-  Data    -  Chemistry WebBook 
  -  National Vulnerability Database 
  -  Physical Reference Data 
  -  Standard Reference Data (SRD) 
-  Storefront 
-  License & Patents 
-  Computer Security Resource Center (CSRC) 
-  NIST Research Library 
 
            -  News & Events  -  News 
-  Events 
-  Blogs 
-  Feature Stories 
-  Awards 
-  Video Gallery 
-  Image Gallery 
-  Media Contacts 
 
            -  About NIST  -  About Us    -  Leadership 
  -  Organization Structure 
  -  Budget & Planning 
-  Contact Us 
-  Visit 
-  Careers    -  Student programs 
-  Work with NIST 
-  History    -  NIST Digital Archives 
  -  NIST Museum 
  -  NIST and the Nobel 
-  Educational Resources 
 

Information Technology Laboratory

## Applied and Computational Mathematics Division

-  Projects/Programs 
-  How to Work With Us 
-  NIST Publications Searchable Database 
-  Staff Directory 
-  News & Updates 
-  Resources/Services 

# ACMD Seminar: Modeling Chemical Separations in All-Silica Zeolite Crystals and Spiral-Wound Membrane Modules

## Share

Facebook

Linkedin

Twitter

Email

Robert DeJaco*Department of Chemistry and Chemical Theory Center, University of Minnesota*

Friday, February 21, 2020, 3:00–4:00 PMBuilding 101, Lecture Room AGaithersburg

Friday, February 21, 2020, 1:00–2:00 PMBuilding 1, Room 4072Boulder

This talk will be broadcast on-line using BlueJeans.  Contact acmdseminar [at] nist.gov (acmdseminar[at]nist[dot]gov) for details.

**Host:** Tony Kearsley

**Abstract:**Modeling and simulation are essential to accelerate the scale-up of advanced materials which have the potential to separate chemical mixtures with unprecedented efficiencies. In the first portion of this work, Monte Carlo molecular simulations of liquid-phase adsorption equilibria onto all-silica zeolite crystals, found to exhibit good agreement with experiments, allow for understanding of adsorption equilibria on a molecular level and enable the development of a combined approach for the calculation of liquid-phase adsorption equilibria from experimental measurements. In the second portion of this work, process simulations for gas separation through a spiral-wound membrane, found to agree well with experiments on an industrial module separating air, identify important scale-up design rules and allow for a techno-economic analysis for the separation of propane/propylene mixtures.

**Bio:** Robert DeJaco received a BS in Chemical Engineering from the University of Kentucky in 2014, and a PhD in Chemical Engineering from University of Minnesota in December of 2019. During graduate school, under the advisement and supervision of Ilja Siepmann and Michael Tsapatsis, he performed molecular simulations and process simulations of chemical separations with advanced materials. He is currently a Postdoctoral Research Associate in the Department of Chemistry and Chemical Theory Center at University of Minnesota, but lives in Washington, DC. His current research interests involve the development of high-fidelity, predictive models for industrial-scale membrane separations and their implementation in open-source software.

**Note:** Visitors from outside NIST must contact Cathy Graham; (301) 975-3800; at least 24 hours in advance.

MaterialsMathematics and statisticsPhysics

## Contacts

                -  Anthony J. Kearsley  anthony.kearsley@nist.gov      (301) 975-6103   
                -  Stephen Langer  stephen.langer@nist.gov      (301) 975-5423   

### HEADQUARTERS

301-975-2000

Webmaster | Contact Us | Our Other Offices

TwitterFacebookLinkedInInstagramYouTubeGiphyRSS FeedMailing List

Feedback

            -  Site Privacy 
            -  Accessibility 
            -  Privacy Program 
            -  Copyrights 
            -  Vulnerability Disclosure 
            -  No Fear Act Policy 
            -  FOIA 
            -  Environmental Policy 
            -  Scientific Integrity 
            -  Information Quality Standards 
            -  Commerce.gov 
            -  Science.gov 
            -  USA.gov 
            -  Vote.gov