Combined modeling and experimental studies of hydroxylated silica nanoparticles

• Published in: Journal of materials science Vol. 45; no. 18; pp. 5084 - 5088
• Main Authors: Makimura, D., Metin, C., Kabashima, T., Matsuoka, T., Nguyen, Q. P., Miranda, Caetano R.
• Format: Journal Article
• Language: English
• Published: Boston Springer US 01.09.2010; Springer; Springer Nature B.V
• Subjects: Characterization and Evaluation of Materials; Chemistry and Materials Science; Classical Mechanics; Computer simulation; Crystallography and Scattering Methods; Dispersions; Fourier transforms; Functional groups; Icam 2009; Materials Science; Modelling; Molecular dynamics; Monte Carlo methods; Nanoparticles; Nanotechnology; Natural gas; Oil recovery; Organic chemistry; Polymer Sciences; Silica; Silicon dioxide; Solid Mechanics; Wettability; Radial Distribution Function; SiO2 Nanoparticles; Chemical Functional Group; Monte Carlo; Monte Carlo Step
• ISSN: 0022-2461; 1573-4803
• DOI: 10.1007/s10853-010-4390-y

Nanotechnology offers several opportunities to solve problems related with Oil and Gas industry. One of them is the possibility to use hard nanoparticles to control the wettability phenomena between the three-phase system (oil–water–minerals) at reservoir conditions of temperature, pressure, and salinity. Here, we present a combined experimental and modeling study of hydroxylated silica nanoparticles as candidate for improved oil recovery applications. In this work, we mainly focus on development of more realistic SiO 2 -nanoparticle models and validating them against the experimental data. An efficient Monte Carlo scheme is proposed to generate realistic SiO 2 nanoparticle atomistic models (3–5 nm). Structural and spectroscopic properties such as Raman and Infrared were obtained through Molecular Dynamics (MD) calculations using a force field that mimics an ab initio data. We have also used Fourier transform infrared spectroscopy to identify chemical functional groups present in 5 nm unmodified (bare) silica nanoparticle dispersions. A good agreement between the MD simulations and experiments has been observed.