SOLICITATION NOTICE
R -- Membership in the Catalysis Consortium
- Notice Date
- 1/31/2002
- Notice Type
- Solicitation Notice
- Contracting Office
- 3610 Collins Ferry Road (MS-002) P.O. Box 880 Morgantown, WV 26507-0880
- ZIP Code
- 26507-0880
- Solicitation Number
- DE-RQ26-02NT20171
- Response Due
- 2/15/2002
- Archive Date
- 3/17/2002
- Point of Contact
- Robert Mohn, Contracting Officer, 412-386-4963, mohn@netl.doe.gov
- Small Business Set-Aside
- N/A
- Description
- SUBJECT: Catalysis2000 Consortium DESC: The U.S. Department of Energy's National Energy Technoloy Laboratory (NETL), Pittsburgh, PA intends to award a purchase order on a sole-source basis to Accelrays Inc, Charlottesville, VA to purchase amembership in the following: Catalysis2000 Consortium. Business Needs Catalysis is a key technology for the chemical and petrochemical industries. It is responsible for the production of $800 billion a year in products. The chemical industry is subject to many external pressures including the forces of globalization, increasingly stringent environ-mental regulation and customer demand for better products at lower prices. These business drivers impact the field of catalysis. In particular they create the need for higher performance catalysts and to reduce the time scale to develop new catalysts. Skyrocketing research and development costs are heightening the awareness of computation as a key emerging technology for catalysis research. In one published example, a group of catalyst experts from U.S. industries, academia and government agencies examined future needs of the chemical industry in the field of catalysis in the light of these business imperatives. Their findings are reported in the Vision 2020 Catalysis Report. One of their major conclusions is that "New catalyst design through combined experimental, mechanistic understanding, and improved computational modeling of catalytic processes," will be a critically enabling area of science. The remit of the Vision 2020 Catalysis Team was specifically to look at the needs of U.S. industry. However given the global nature of today's chemical industry their conclusions are applicable worldwide. The rapid pace of change in the world of computer hardware, coupled with advances in algorithms, has created an opportunity to address these bottlenecks. In recent years the graphics and CPU performance of desktop machines has improved enormously and all standard visualization tasks in the field of catalysis modeling can now be done with the standard NT hardware that has become ubiquitous in chemical and petrochemical companies. The possibility for electronic communication of results and data across the R&D organization is further enhanced through the development of corporate intranets. In the world of parallel computing there is a trend towards machines built from low-cost commodity components. The next three years will see the emergence of parallel machines running a new generation of 64-bit Intel processors, and likely a step change in the computational power at the disposal of the modeling professional in industry. Advances in linear scaling algorithms for quantum calculations will allow orders of magnitude speed-ups on simulations of big systems. Proposed Solution: Catalysis 2000 Consortium ACCELRYS proposes a new three-year project, the Catalysis 2000 Consortium, to capitalize on these opportunities. The goal of the consortium will be to enable companies to accelerate the catalysis discovery and optimization process by using modeling to understand chemical mechanisms, as an integral part of the overall R&D process. Three major activities will be pursued: 1. Development of a next generation of high performance simulation engines, and reaction drivers for modeling catalytic reaction mechanisms. The capabilities will be designed to run on the coming generation of parallel Intel hardware and will enable simulations to be performed on a broad range of homogeneous and heterogeneous systems, in industrially acceptable time scales. A primary development goal is delivery of a version of ACCELRYS's first-principles quantum code, DMol3, that is capable of performing geometry optimizations on systems with 10,000 basis functions (500-1000 atoms) in less than one day on hardware costing less than $100k. The consortium will also pursue advances in ACCELRYS's CASTEP and Discover technology, and implementation of hybrid quantum classical methods. Full details of the development program can be found in the Catalysis 2000 proposal. 2. The Consortium team will develop Application Guides to enable the membership to apply the software to areas of industrial importance in the field of catalysis. Application Guides will be compiled by ACCELRYS staff, in collaboration with leading external consultants. An Application Guide may look at the application of molecular simulation in a particular field such as oxidation catalysis, polymerization with Ziegler-Natta catalysts or alkane activation over metal surfaces. One Application Guide will be produced in each year of the Consortium, in an area selected in consultation with the membership. 3. Development of a new broadly deployable molecular modeling environment called Materials Studio?. Materials Studio? will serve the needs of expert modelers and will also be used to disseminate modeling results and data across the R&D organization. The new environment will run under NT on standard desktop machines, thereby leveraging hardware investments already made by most chemical companies. Materials Studio? will link seamlessly to other PC-based software productivity tools. The environment will employ a client-server architecture and will allow large scale calculations to be launched on remote Unix, Linux or NT machines. The Consortium will be advised by a scientific advisory board of leading experts in the field of catalyst simulation, and will work to facilitate scientific interactions between the membership, the ACCELRYS staff and the board. The ACCELRYS consortium team will consist of a technical director, an applications science team and two development teams based in San Diego and Cambridge. This request is considered to be sole source to Accelrys Inc., because their personnel are uniquely qualified to perform the required tasks and the following reasons: ACCELRYS has been developing tools for molecular modeling of catalysts since 1991, primarily through the Catalysis and Sorption Consortium. The Consortium development agenda has evolved, as new types of simulation have become feasible through advances in algorithms and hardware. Early years of the Consortium were concerned with the development of visualization and model construction capabilities. Subsequently analytical instrument simulations and methods for modeling diffusion and sorption phenomena in microporous materials were added. The most recent phase of the Consortium has made extensive use of the quantum mechanics technology for studying molecular catalysis. ACCELRYS Inc. is currently the only company that offers quantum mechanics simulation capabilities that span the molecular world of homogeneous catalysis and the periodic world of heterogeneous catalysis. The Catalysis and Sorption Consortium has proven to be a highly successful vehicle for the development of commercially relevant software. Modeling technology is used by many of the major chemical and petrochemical companies as a standard method for developing and optimizing catalysts. Hundreds of publications and a growing role in the patent literature attest to the impact that the Catalysis and Sorption Consortium software is having on the field of catalysis. This request is considered to be sole source to ACCELRYS Inc.. Therefore, no solicitation will result from this announcement. This award shall be made using simplified acquisition procedures. Request for information should be addressed to Mr. Robert L. Mohn, FAX 412-892-6216 and e-mail mohn@netl.doe.gov.
- Web Link
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Click here for further details regarding this notice.
(http://e-center.doe.gov/iips/busopor.nsf/Solicitation+By+Number/DE-RQ26-02NT20171?OpenDocument)
- Record
- SN20020202/00020966-020131210133 (fbodaily.com)
- Source
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