Argonne National Laboratory

Research Highlight | Center for Nanoscale Materials

Reinforcement learning algorithm captures previously inaccessible mesoscale phenomena
In a Journal of Chemical Physics paper, scientists present a reinforcement learning algorithm that effectively models mesoscale aggregation phenomena in liquid-liquid mixtures.
(a) X-ray scattering patterns of the extractant–dodecane system obtained from model calculations and experiment. A good qualitative match exists in the low- and mid-Q regimes. (b) Real-space visualization of the computational systems at varied volume fractions of extractant. Dodecane and extractant molecules are colored yellow and red, respectively.

Scientific Achievement

An optimization algorithm based on reinforcement learning overcomes the limitations of brute-force all-atom simulations applying molecular dynamics. It yields 20 times more computationally efficient exploration of mesoscale physics, such as that of liquid-liquid extraction of metal ions.

Significance and Impact

This reinforcement learning-based algorithm captures phase separation (boiling, crystallization, etc.) while describing the many interactions present in complex solutions. It would benefit mesoscale study of liquid-liquid extraction, which is commonly used to separate metal ions from solutions.

Research Details

  • For comparison with model calculations, small-angle X-ray scattering patterns were obtained for extractant and solvents of varied chain lengths—octane, dodecane, and hexadecane.

DOI: 10.1063/5.0151050

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About Argonne’s Center for Nanoscale Materials
The Center for Nanoscale Materials is one of the five DOE Nanoscale Science Research Centers, premier national user facilities for interdisciplinary research at the nanoscale supported by the DOE Office of Science. Together the NSRCs comprise a suite of complementary facilities that provide researchers with state-of-the-art capabilities to fabricate, process, characterize and model nanoscale materials, and constitute the largest infrastructure investment of the National Nanotechnology Initiative. The NSRCs are located at DOE’s Argonne, Brookhaven, Lawrence Berkeley, Oak Ridge, Sandia and Los Alamos National Laboratories. For more information about the DOE NSRCs, please visit https://​sci​ence​.osti​.gov/​U​s​e​r​-​F​a​c​i​l​i​t​i​e​s​/​U​s​e​r​-​F​a​c​i​l​i​t​i​e​s​-​a​t​-​a​-​G​lance.

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