Molecular Dynamics Simulation of Calcium Sulfate Nucleation in Homogeneous and Heterogeneous Crystallization Conditions: An Application in Water Flooding

Abstract

During water flooding of the oil reservoir, deposition of calcium sulfate on the pore surface causes formation damage and affects oil recovery efficiency. Thus, a clear understanding of this scale’s early crystallization stage is crucial to optimize and control the precipitation process. For the first time in this study, molecular dynamics simulation has been utilized to study the formation pathway of calcium sulfate in homogeneous and heterogeneous systems to address precipitation and deposition processes and the temperature influence on this phenomenon. We found four distinct steps in crystal evolution regardless of the temperature effect in both precipitation and deposition systems that confirmed the prenucleation theory. The results indicated that the induction time was strongly affected by temperature and solid surface presence at a specified supersaturation level. The influence of the solid surface is pronounced at higher temperature conditions in comparison to the bulk phase. The nucleation time varied between 2 and 12 ns at the high supersaturating level, depending on the temperature and crystal formation condition.

Reactive transport modeling of scale precipitation and deposition during incompatible water injection in carbonate reservoirs

“…There are a few noteworthy studies on predicting sulfate scale formation and deposition based on empirical modeling and validation against experimental data (Moghadasi et al 2006;Bedrikovetsky et al 2009a, b). Other researchers used commercial software packages (Amiri et al 2012;Hajirezaie et al 2019) or molecular dynamics simulation approach (Kargozarfard et al 2020) to evaluate scale formation and deposition. Chen et al (2020) performed a set of experiments to evaluate barium sulfate scaling in sandstones, and concluded that the precipitation rate of barium sulfate is affected by several factors such as barium and sulfate ions' concentrations, temperature, and solution pH.…”

Effect of Additives on Preferential Crystallization for the Chiral Resolution of Citrulline: Experimental, Statistical, and Molecular Dynamics Simulation Studies

“…18−21 For example, Kargozarfard et al calculated the nucleation rate of calcium sulfate using MD simulation. 22 Matsumoto et al computationally revealed the nucleation mechanism of ice. 23 Jimeńez-A ́ngeles et al elaborated the nucleation process of methane hydrate.…”

“…Classical nucleation theory (CNT) holds that the free energy of phase change and the total surface energy compete during the nucleation process. , The kinetics of nucleation are related to the temperature, supersaturation level, insoluble particles, etc. Although accurate nucleation kinetics are difficult to obtain, CNT has been selected to expound the nucleation process of most substances. − Using CNT, in the traditional sense, the nucleation kinetics can be determined through measuring the metastable zone width (MSZW) as well as the induction period ( t ind ). ,, Besides, molecular dynamics (MD) simulation provides another way to understand the nucleation process. − For example, Kargozarfard et al calculated the nucleation rate of calcium sulfate using MD simulation . Matsumoto et al computationally revealed the nucleation mechanism of ice .…”

Study of the Adsorption Behavior of Surfactants on Carbonate Surface by Experiment and Molecular Dynamics Simulation

“…3) Most researches only focused on the surfactants adsorption behavior, but the methods to decrease surfactants adsorption was few. 4) Molecular dynamics simulation was used to simulate the enhanced oil recovery process ( Fan et al, 2018 ; Koleini et al, 2019b ; Dehaghani et al, 2019 ; Kargozarfard et al, 2020 ). But the corresponding simulation on surfactants adsorption, surfactants-nanoparticles adsorption was few.…”