TY - JOUR
T1 - Structure of sodium silicate water glass—X-ray scattering experiments and force-field molecular dynamics simulations
AU - Noritake, Fumiya
AU - Sato, Tomoko
AU - Yamamoto, Akane
AU - Wakabayashi, Daisuke
AU - Urakawa, Satoru
AU - Funamori, Nobumasa
N1 - Funding Information:
This work was in part supported by JSPS (Grant numbers 17K18813 , 19H04396 and 20H05879 ) and Hiroshima Institute of Plate Convergence Region Research (HiPeR, the MEXT program for promoting the enhancement of research universities, Japan).
Publisher Copyright:
© 2021 Elsevier B.V.
PY - 2022/3/1
Y1 - 2022/3/1
N2 - Sodium silicate water glass is used in various applications as adhesives and lubricants. Herein, we used X-ray scattering experiments and force-field molecular dynamics (MD) simulations to investigate the structure of sodium silicate water glass. The concentrated sodium water glass had a low-Q pre-peak; in contrast, the diluted glass did not, as observed from X-ray scattering experiments. The intensity of the low-Q peak decreased with an increase in pressure. MD simulations provided a structure of sodium silicate water glass with sodium clusters surrounded by hydrated silicate anions at low pressures. These sodium clusters were the origin of the low-Q peaks in the simulated patterns. The sodium clusters dissolved in water with an increase in pressure, and consequently, the intensity of the low-Q peak drastically decreased.
AB - Sodium silicate water glass is used in various applications as adhesives and lubricants. Herein, we used X-ray scattering experiments and force-field molecular dynamics (MD) simulations to investigate the structure of sodium silicate water glass. The concentrated sodium water glass had a low-Q pre-peak; in contrast, the diluted glass did not, as observed from X-ray scattering experiments. The intensity of the low-Q peak decreased with an increase in pressure. MD simulations provided a structure of sodium silicate water glass with sodium clusters surrounded by hydrated silicate anions at low pressures. These sodium clusters were the origin of the low-Q peaks in the simulated patterns. The sodium clusters dissolved in water with an increase in pressure, and consequently, the intensity of the low-Q peak drastically decreased.
KW - Molecular dynamics
KW - Small-angle X-ray scattering
KW - Sodium silicate glass
KW - Water glass
UR - http://www.scopus.com/inward/record.url?scp=85123202410&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85123202410&partnerID=8YFLogxK
U2 - 10.1016/j.jnoncrysol.2021.121370
DO - 10.1016/j.jnoncrysol.2021.121370
M3 - Article
AN - SCOPUS:85123202410
SN - 0022-3093
VL - 579
JO - Journal of Non-Crystalline Solids
JF - Journal of Non-Crystalline Solids
M1 - 121370
ER -