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词条 Draft:Midwest Integrated Center for Computational Materials
释义

  1. Research

      Software    Validation    Data  

  2. References

  3. External links

{{AFC submission|d|corp|u=Vikrozz|ns=118|decliner=DGG|declinets=20190302060513|ts=20190128210219}} {{AFC submission|d|v|u=Vikrozz|ns=118|decliner=AngusWOOF|declinets=20181102231821|reason2=corp|small=yes|ts=20181102173245}} {{AFC comment|1=laboratory with a major organization are not usually considered separately notable here DGG (talk) 06:05, 2 March 2019 (UTC)}}{{AFC comment|1=This topic is not even mentioned in the Argonne National Laboratory article. Start by adding at least a brief paragraph to that article. Roger (Dodger67) (talk) 06:58, 8 November 2018 (UTC)}}{{AFC comment|1=It's not listed at the Argonne article. Is it really that notable? AngusWOOF (bark • sniff) 23:19, 2 November 2018 (UTC)}}{{AFC comment|1=Needs to show notability independent of Argonne or University of Chicago. Sources shown are still connected to those. AngusWOOF (bark • sniff) 23:18, 2 November 2018 (UTC)}}
{{Infobox Organization
|name = Midwest Integrated Center for Computational Materials (MICCoM)
|image =
|image_border =
|size = 225 px
|abbreviation = MICCoM
|motto =
|predecessor =
|formation = 2015
|proprietary_company =
|extinction =
|type = Research Center
|status =
|headquarters = Argonne National Laboratory
|location =
|language =
|leader_title = Director
|leader_name = Giulia Galli
|key_people = Juan J. de Pablo, Francois Gygi, Marco Govoni, Jonathan Whitmer
|num_staff =
|budget = $3 million/year
|website = {{URL|http://www.miccom-center.org}}
}}

The Midwest Integrated Center for Computational Materials (MICCoM) is a research center headquartered at Argonne National Laboratory, supported by the United States Department of Energy.[1] MICCoM develops and disseminates interoperable open source software, data and validation procedures, towards the end of simulation and prediction of properties of functional materials for energy conversion processes.

Research

MICCoM develops software for quantum, classical, and particle-continuum simulations, building a computational infrastructure of codes, data, and validated procedures.[2] Controlled experimental synthesis along with materials characterization provide assessment of the software and development of validation procedures. Data infrastructure, curation, analysis tools are developed towards the end of complete data reproducibility.[3]

MICCoM divides its research efforts into three areas of interest: software, validation, and data.[4]

Software

Four major codes are maintained and developed in the center, with emphasis on interoperability:[5]

  • MICCoM supports development of the 'WEST (Without Empty STates) code for large-scale simulation of electronic structure within many-body perturbation theory and the GW approximation, providing electronic and optical spectroscopic characterization of complex materials.[6]
  • MICCoM supports development of the QBox code, an ab initio molecular dynamics code led by Francois Gygi at University of California, Davis.[7] Qbox allows the computation of thermodynamic and structural properties of materials, as well as vibrational spectra, ionic conductivity, and heat transport coefficients.
  • MICCoM supports development of SSAGES, (Software Suite for Advanced General Ensemble Simulations) and COPSS (Continuum--Particle Simulation Software).[8] SSAGES is a suite of advanced phase space sampling methods that can be used as a wrapper for quantum and classical MD and Monte Carlo (MC) engines. COPSS provides sophisticated techniques to couple continuum and particle-based simulations for neutral, charged, and polarizable particles interacting in a dielectric and hydrodynamic continuum.[9]

Validation

Validation research targets specific physical systems that the interoperable codes are deployed to study.[10] These fall into four major categories:

  • Semiconductor Nanoparticles: investigating atomistic structures as well as properties including ionization potentials, electronic gaps, absorption coefficients, and polarizabilities.[11]
  • Thermoelectric materials: investigating thermal conductivities, electrical conductivities, and Seebeck coefficients.
  • Liquid Crystals: investigating nematic crystals, condensed phases as well as properties including surface free energy, elastic constants, morphology, and assembly pathways.[12]
  • Solid/water interfaces: investigating aqueous solutions and bulk solids as well as properties including structure factors, diffusive ion distributions, and vibrational spectra.[13]

Data

MICCoM data efforts focus digital data infrastructure compliant with the requirements of long-term preservation, reproducibility, searching, and sharing of computational research. Data is curated on a per-publication basis in the form of jupyter notebooks through a MICCoM data curator and data host, known as Qresp ("Curation and Exploration of Reproducible Scientific Papers”).[14] Large simulation data are also made available.

References

1. ^{{cite web|title=ANL Announcement|url= https://science.energy.gov/bes/funding-opportunities/closed-foas/computational-materials-sciences-awards-2016-foa/ |publisher= US Department of Energy |accessdate=2 November 2018}}
2. ^{{cite web|title=MICCoM Software|url=http://miccom-center.org/research_overview.html |publisher= University of Chicago; Argonne National Laboratory|accessdate=2 November 2018}}
3. ^{{cite web|title=ANL Announcement|url= https://www.anl.gov/articles/doe-creates-new-center-computational-materials-argonne |publisher= Argonne National Laboratory |accessdate=16 January 2017}}
4. ^{{cite web|title=MICCoM Mission|url=http://miccom-center.org/mission.html |publisher= MICCoM |accessdate=16 January 2017}}
5. ^{{cite web|title=MICCoM Software|url=http://miccom-center.org/software.html |publisher= University of Chicago; Argonne National Laboratory|accessdate=2 November 2018}}
6. ^{{cite web|title=West Code|url=http://west-code.org/what-is-west.php |publisher= University of Chicago; Argonne National Laboratory|accessdate=16 January 2017}}
7. ^{{cite web|title=Gygi Research|url=http://eslab.ucdavis.edu/research/index.htm |publisher= University of California, Davis |accessdate=23 January 2017}}
8. ^{{cite web|title=SSAGES/COPPS Info Research|url=http://miccomcodes.org/ |publisher= University of Chicago |accessdate=23 January 2017}}
9. ^{{cite web|title=MICCoM Software|url=http://miccom-center.org/software.html |publisher= MICCoM |accessdate=23 January 2017}}
10. ^{{cite web|title=MICCoM Validation|url=http://miccom-center.org/validation.html |publisher= University of Chicago; Argonne National Laboratory|accessdate=2 November 2018}}
11. ^{{cite web|title=Designing nanocrystals for more efficient optoelectronics|url=https://www.nanowerk.com/nanotechnology-news2/newsid=50887.php |publisher= Nanowerk News|accessdate=28 January 2019}}
12. ^{{cite web|title= Researchers make important discovery for 'smart' films and encapsulation |url=https://www.eurekalert.org/pub_releases/2019-01/uond-rmi010719.php |publisher= American Association for the Advancement of Science|accessdate=28 January 2019}}
13. ^{{cite web|title=Water gets weird at extreme pressures and temps|url=https://www.futurity.org/quantum-simulations-water-1793092-2/ |publisher= Futurity|accessdate=28 January 2019}}
14. ^{{cite web|title=Qresp About|url=http://qresp.org/About.html |publisher= Qresp |accessdate=2 November 2018}}

External links

  • {{official website|http://miccom-center.org/|Midwest Integrated Center for Computational Materials}}
{{Authority control}}Category:Argonne National LaboratoryCategory:Nanoscale Science Research Centers
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