SPECIAL NOTICE
99 -- TECHNOLOGY/BUSINESS OPPORTUNITY Enhanced molecular dynamics simulations for filling molecular enclosures
- Notice Date
- 10/27/2023 9:40:18 AM
- Notice Type
- Special Notice
- NAICS
- 513210
—
- Contracting Office
- LLNS � DOE CONTRACTOR Livermore CA 94551 USA
- ZIP Code
- 94551
- Solicitation Number
- IL-13400
- Response Due
- 11/27/2023 10:00:00 AM
- Archive Date
- 12/12/2023
- Point of Contact
- Jared Lynch, Phone: 9254226667, Charlotte Eng, Phone: 9254221905
- E-Mail Address
-
lynch36@llnl.gov, eng23@llnl.gov
(lynch36@llnl.gov, eng23@llnl.gov)
- Description
- Opportunity: Lawrence Livermore National Laboratory (LLNL), operated by the Lawrence Livermore National Security (LLNS), LLC under contract no. DE-AC52-07NA27344 (Contract 44) with the U.S. Department of Energy (DOE), is offering the opportunity to enter into a licensing agreement to further develop and commercialize its its simulation methodology based on slow growth thermodynamic integration (SGTI) using molecular dynamics (MD) for use in modeling molecular enclosures. Background: Molecular enclosures appear broadly throughout many solid-state materials and biological systems alike, whether in nanoporous materials for energy storage or nanolipid particles for drug delivery.� Importantly, the constituent ions and molecules that may be confined within these enclosures can largely determine the properties and performance of the system.� It is critical to have a means of determining the density, relative concentration, arrangement, physical and electronic structure, viscosity, diffusivity, etc. of those constituents for two key reasons: a) the physics under such confinement can vary dramatically from bulk and remain poorly understood; and b) rational design of these enclosed systems is predicated on understanding how they are assembled. Current simulation methods fall short for accurately determining the density and structure of molecules packed inside small-scale enclosures, so there is a need for a new simulation method to address this technology gap. Description: LLNL researchers have developed a novel simulation methodology using slow growth thermodynamic integration (SGTI) utilizing spliced soft-core interaction potential (SSCP).� The approach to filling the molecular enclosures is a nonphysical one.� Rather than filling the pores from the open ends this method creates steps in the algorithm that allow molecules to pass through the pore wall and explore the internal volume and external volume equally at accelerated rates in order to make the positional, configurational, and rotational sampling more computationally economical. Advantages/Benefits:� Better approximations of the wall thickness as the enclosure is being filled Shown to work on ionic liquids enclosed in carbon nanotubes (CNTs) Fully integrated with electrostatics, so it can work with charged species and electrified enclosures (e.g., electrode of a battery) Potential Applications:� Energy storage modeling of ion diffusion Drug development for understanding drug uptake through cellular membranes Ion diffusion through CNT membranes for water purification Development Status:� Current stage of technology development:� TRL 2 LLNL has patent(s) on this invention. U.S. Patent No. 11734478 Spliced soft-core interaction potential for filling small-scale enclosures published 8/22/2023 LLNL is seeking industry partners with a demonstrated ability to bring such inventions to the market. Moving critical technology beyond the Laboratory to the commercial world helps our licensees gain a competitive edge in the marketplace. All licensing activities are conducted under policies relating to the strict nondisclosure of company proprietary information.� Please visit the IPO website at https://ipo.llnl.gov/resources for more information on working with LLNL and the industrial partnering and technology transfer process. Note:� THIS IS NOT A PROCUREMENT.� Companies interested in commercializing LLNL's Enhanced Molecular dynamics simulations for filling molecular enclosures should provide an electronic OR written statement of interest, which includes the following: Company Name and address. The name, address, and telephone number of a point of contact. A description of corporate expertise and/or facilities relevant to commercializing this technology. Please provide a complete electronic OR written statement to ensure consideration of your interest in LLNL's Enhanced Molecular dynamics simulations for filling molecular enclosures. The subject heading in an email response should include the Notice ID and/or the title of LLNL�s Technology/Business Opportunity and directed to the Primary and Secondary Point of Contacts listed below. Written responses should be directed to: Lawrence Livermore National Laboratory Innovation and Partnerships Office P.O. Box 808, L-779 Livermore, CA� 94551-0808 Attention:�� IL-13400
- Web Link
-
SAM.gov Permalink
(https://sam.gov/opp/f1823b1bc568416ebb027fb408cd43d5/view)
- Place of Performance
- Address: Livermore, CA, USA
- Country: USA
- Country: USA
- Record
- SN06869895-F 20231029/231027230047 (samdaily.us)
- Source
-
SAM.gov Link to This Notice
(may not be valid after Archive Date)
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