Report on DOE - industry workshop on Computer-Aided Catalyst Design (CACD)

Conference · Fri Jul 01 00:00:00 EDT 1994

OSTI ID:10180735

Hay, P J ^[1]

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1. comp.

Representatives from industry, national laboratories, and the DOE met to review the status of the DOE-sponsored Computer-Aided Catalyst Design (CACD) program and to assess current industrial needs in CACD. Of the 40 participants at the workshop, nearly half were from industry representing 12 companies--Arco Chemical, Amoco Chemical, Biosym, Dow, DuPont, Exxon, Ford, General Motors, Mobil, Monsanto, W.R. Grace and Union Carbide--that included nine of the largest chemical producers in the U.S. representing $61 billion in chemical sales in 1993. An overview of developments in catalyst modeling at the national laboratories was presented, and current CACD-related activities at each of the companies were described by the industrial participants. The CACD program is addressing important industry needs and is having a significant impact despite the current limited scope and budget. The industrial participants urged the program to continue to target specific areas and to encourage collaborative work among the national labs. Industrial participants expressed strong interest in increased interactions with CACD activities at the national labs, where competencies in theory, modeling, and simulation complement the traditional strengths of catalysis expertise in industry. The chemical, refining and automotive industries face continual economic and environmental pressures for now or improved catalytic processes that are more efficient and produce fewer undesirable byproducts. CACD is viewed as an effective means to enhance experimental catalysis research. The industrial participants attested to the importance of developing and applying catalysis modeling capabilities. The companies represented at the meeting had varying degrees of activity in this area, and many already had significant interactions with national labs. As potential users of this technology, they strongly endorsed the work in the CACD program in the development of modeling capabilities.

• Research Organization: Los Alamos National Lab., NM (United States)
• Sponsoring Organization: USDOE, Washington, DC (United States)
• DOE Contract Number: W-7405-ENG-36
• OSTI ID: 10180735
• Report Number(s): LA-UR-94-2936; CONF-9404206-1; ON: DE94018311; TRN: 94:008357
• Resource Relation: Conference: Computer aided catalyst design (CACD),Washington, DC (United States),25 Apr 1994; Other Information: PBD: 1 Jul 1994
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE
CATALYSTS
COMPUTER-AIDED DESIGN
CHLOROFLUOROCARBONS
THERMODYNAMIC PROPERTIES
DESULFURIZATION
COMPUTERIZED SIMULATION
400201
990200
CHEMICAL AND PHYSICOCHEMICAL PROPERTIES
MATHEMATICS AND COMPUTERS