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SUMMARY:Computational Chemistry within the Laboratory of Applied Molecular
  Modelling at NWU
DTSTART;VALUE=DATE-TIME:20211201T134500Z
DTEND;VALUE=DATE-TIME:20211201T141500Z
DTSTAMP;VALUE=DATE-TIME:20260718T084243Z
UID:indico-contribution-1514@events.chpc.ac.za
DESCRIPTION:Speakers: Cornie van Sittert (North-West University)\nIn 2002 
 with support from the Research Focus Area (Separation Technology) at North
 -West University (NWU)\, the Laboratory for Applied Molecular Modelling (L
 AMM) was established.  After the evaluation of the researchers' abilities 
 and the research needs\, an investment was made in Accelrys Materials Stud
 io software.  Additionally\, ten workstations and a 12 CPU cluster were ac
 quired.  The focus of the research done at that time in the LAMM was homog
 eneous catalysis\, which was limited to reactions in the gas phase.  Trans
 ition state calculations\, as well as reaction in solutions\, were a chall
 enge.\n\nAround the same time\, the CHPC was established.  However\, only 
 on 23 January 2016\, the application to register a program at the CHPC was
  approved.  The title of this program is: "Computational Chemistry within 
 the Laboratory of Applied Molecular Modelling at NWU".\n\nWithin this prog
 ram\, the LAMM supports and facilitates the use of computational chemistry
  in research at NWU. The projects that ran between January 2016 and March 
 2018 was: 1. Solvent extraction of Ta\, Nb\, Hf and Zr from various minera
 ls\; 2. Polymer Blends - a collaboration with UFS and Qatar University. 3.
  Identification of mechanisms in biochemistry\; 4. Homogeneous and Heterog
 eneous catalysis\; 5. Collaboration with a group in China on polyphosphaze
 nes\; and 6. Interfaces in crystals with mechanical engineering at NWU.  I
 n this period (26 months)\, the program used 213896 CPU hours per month.  
 Since then\, some projects ran to completion\, some were added\, some were
  completed\, and some expanded.  The CPU hours have increased to 790636 CP
 U hours per month.\n\nThe project that expanded the most is "Homogeneous a
 nd Heterogeneous catalysis"\, specifically heterogeneous catalysis.  The f
 ocus in heterogeneous catalysis is on developing new/alternative catalysts
  to apply in the generation of alternative renewable energy and pollution 
 control.\n\nhttps://events.chpc.ac.za/event/98/contributions/1514/
LOCATION:
URL:https://events.chpc.ac.za/event/98/contributions/1514/
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