Predicting the Dissolution Rate of Borosilicate Glasses using QSPR analysis based on molecular dynamics simulations

Du, Jincheng; Lu, Xiaonan; Gin, Stephane; Delaye, Jean-Marc; Deng, Lu; Taron, Mélanie; Bisbrouck, Nicolas; Bauchy, Mathieu; Vienna, John D.

doi:10.1111/jace.17857

Title: Predicting the Dissolution Rate of Borosilicate Glasses using QSPR analysis based on molecular dynamics simulations

Journal Article · Wed Sep 01 00:00:00 EDT 2021 · Journal of the American Ceramic Society

DOI:https://doi.org/10.1111/jace.17857· OSTI ID:1810298

^[1];

^[2]; Gin, Stephane ^[3]; Delaye, Jean-Marc ^[4]; Deng, Lu ^[5]; Taron, Mélanie ^[4]; Bisbrouck, Nicolas ^[4]; Bauchy, Mathieu ^[6]; Vienna, John D. ^[2]

UNIVERSITY OF NORTH TEXAS
BATTELLE (PACIFIC NW LAB)
CEA Marcoule
CEA
University of North Texas
University of California, Los Angeles

Quantitative Structure Property Relationship (QSPR) analysis based on molecular dynamics (MD) simulations is a promising approach for establishing the composition-property relationships of glass and other materials with complex structures. A series of 20 borosilicate and boroaluminosilicate glasses have been modeled by using MD simulations with recently developed effective potentials. Short- and medium-range structures of these glasses were analyzed and, based on these structural information, QSPR analysis of the initial dissolution rate (r0) was made and compared with measured r0 at 90°C and pH 9 using various structural descriptors such as percentage of bridging oxygen species, network connectivity and average ring size. The structural descriptors, Fnet, containing energetic information such as single bond strength and other structural information were also used. It was found that overall network connectivity, average ring size and Fnet give reasonable predictions of the r0 of studied glasses, given the conditions that the glasses are homogeneous and dissolve congruently. Modifying glass compositions to account preferential release of modifiers gives a better prediction for incongruently dissolving glasses. The results were compared with our recent work of predicting glass dissolution behavior from compositions using the topological-constraints-based models.

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Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC05-76RL01830

OSTI ID:: 1810298

Report Number(s):: PNNL-SA-159332

Journal Information:: Journal of the American Ceramic Society, Vol. 104, Issue 9

Country of Publication:: United States

Language:: English

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