Restricted Research - Award List, Note/Discussion Page

Fiscal Year: 2021

185  University of North Texas  (84481)

Principal Investigator: Andreussi,Oliviero

Total Amount of Contract, Award, or Gift (Annual before 2011): $ 110,000

Exceeds $250,000 (Is it flagged?): No

Start and End Dates: - 8/31/22

Restricted Research: YES

Academic Discipline: Physics

Department, Center, School, or Institute: College of Science

Title of Contract, Award, or Gift: Gas Hydrates Inhibition and Promotion

Name of Granting or Contracting Agency/Entity: American Chemical Society


Program Title: N/A


Natural gas hydrates (NGHs) are solid structures composed of a lattice of polyhedral water cages embedding non-stoichiometric amounts of molecules of natural gases. NGHs have important roles in the oil and gas industry: they play a detrimental role on flow assurance in pipelines, but can have positive technological applications, e.g. in gas storage and transport. Moreover, large amounts of NGHs occurring in marine and permafrost environments have the potential to be exploited as long-term energy resources. Whether used to prevent hydrates formation or to facilitate it, low-dosage molecular additives are one of the key factors that will provide the required control on NGHs, reducing their risks and promoting their technological capabilities. Funding is requested to acquire a fundamental understanding of the additive-hydrate interaction and dynamics, by exploiting first-principles simulations coupled with advanced embedding techniques. The way specific organic molecules bind at the hydrate-solutions interfaces is crucial in determining the nucleation and growth of hydrates. The proposed approach allows to tackle this problem with an unbiased high-throughput perspective: by not relying on system-specific parameterizations, a systematic study with consistently high accuracy can be performed on a potentially infinite range of molecular additives, interacting with different hydrates structures in a wide variety of environmental conditions. The proposed approach will increase basic knowledge and stimulate additional research in the additive technology for NGHs. It will provide a detailed characterization of the promotion/inhibition effects of different chemical compounds, thus unlocking the potential for the in silico design of molecular additives for NGHs.

Discussion: No discussion notes


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