Computer Simulation of Asphaltenes

Abstract

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Toward Predictive Molecular Dynamics Simulations of Asphaltenes in Toluene and Heptane

“…5,10−22 Therefore, it has become a promising line of inquiry to utilize computer simulation methods, such as quantum-chemical calculations, and classical atomistic and coarse-grained simulations, along with experimental research, to describe asphaltene aggregation. 23…”

“…For such simulations, the main challenges are the time scales and the description of the interactions between the asphaltenes themselves. 23,26 Currently, there is a demand to perform simulations over microseconds not only to reach an equilibrium state but also to obtain sufficient statistics. 26−28 The interactions in the atomistic and coarse-grained simulations are taken into account using sets of the potential energy functions, so-called force fields.…”

“…Existing force fields provide an efficient framework to simulate tens or even hundreds of thousands of atoms over microseconds and to study the aggregation of asphaltenes. 23 Recent developments in atomistic simulations utilizing polarizable force fields may provide the means to accurately describe the interactions between asphaltenes. 29 However, the accuracy and inherent complexity of these simulations limit their ability to attain the required simulation time scales because of the increase in the computational power required.…”

“…37,38 Usually, the standard partial charges supplied with the available atomistic force fields are utilized. 23 The use of quantum-chemical calculations to obtain partial charges is a way to represent the chemical features of the asphaltenes in the atomistic simulations. 23,39,40 The replacement of groups of asphaltene atoms with “grains” is a way to increase the available time and length scales in comparison with simulations based on the atomistic models.…”

“…23 The use of quantum-chemical calculations to obtain partial charges is a way to represent the chemical features of the asphaltenes in the atomistic simulations. 23,39,40 The replacement of groups of asphaltene atoms with “grains” is a way to increase the available time and length scales in comparison with simulations based on the atomistic models. 41−45 The coarse-graining procedure significantly simplifies the chemistry of the asphaltenes and their interactions.…”