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Simple Simulation Model for Exploring the Effects of Solvent and Structure on Asphaltene Aggregation

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Identification_Information:

Citation:

Citation_Information:

Originator:The Pennsylvania State University

Publication_Date:2019

Title:

Simple Simulation Model for Exploring the Effects of Solvent and Structure on Asphaltene Aggregation

Online_Linkage: http://www.datacommons.psu.edu

Description:

Abstract:

Asphaltenes are operationally defined as the fraction of crude oil that is soluble in toluene but insoluble in n-heptane. According to the Yen–Mullins model, typical asphaltenes are relatively small molecules consisting of a single aromatic core flanked by aliphatic chains. The Yen–Mullins model posits that asphaltene aggregation proceeds via a hierarchical mechanism involving small nanoaggregates with stacked aromatic cores surrounded by a corona of aliphatic tails. In this work, we introduce a coarse-grained (CG) model for investigating the physical picture underlying the Yen–Mullins model and, more generally, the effects of the solvent character and molecular structure upon asphaltene self-assembly. By representing proposed asphaltenes in united atom detail, this CG model accurately describes their shape and conformational properties. Conversely, the CG model mimics varying solvent conditions by modulating the effective attraction between aliphatic and aromatic groups. Given the simplicity of this model, we performed long, replicate simulations of 147 different asphaltene solutions. As proposed by the Yen–Mullins model, island-type molecules readily form stacked aggregates under conditions that promote aromatic interactions. Interestingly, the onset of nanoaggregation appears to be insensitive to the aliphatic tails, although these tails may sterically stunt further growth of nanoaggregates. Consequently, nanoaggregates form more readily and grow larger under conditions that promote both aliphatic and aromatic interactions. In contrast, archipelago-type molecules also form large aggregates, but they do not demonstrate significant stacking interactions. Thus, the CG model reasonably describes the physical intuition of the Yen–Mullins picture and may prove to be useful for exploring later stages of asphaltene aggregation.

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Single_Date/Time:

Calendar_Date:2019

Currentness_Reference:

publication date

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Theme:

Theme_Keyword_Thesaurus:ISO 19115 Topic Categories

Theme_Keyword:biota

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The University excludes any and all implied warranties, including warranties or merchantability and fitness for a particular purpose.
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Point_of_Contact:

Contact_Information:

Contact_Person_Primary:

Contact_Person:William G. Noid

Contact_Organization:Penn State

Contact_Position:Associate Professor of Chemistry

Contact_Address:

Address_Type:mailing address

Address:

528 Chemistry Building

City:University Park

State_or_Province:Pennsylvania

Postal_Code:16802

Country:USA

Contact_Voice_Telephone:(814) 867-2387

Contact_Electronic_Mail_Address:wgn1@psu.edu

Native_Data_Set_Environment:

Microsoft Windows 2000 Version 5.0 (Build 2195) Service Pack 4; ESRI ArcCatalog 8.3.0.800

Distribution_Information:

Distributor:

Contact_Information:

Contact_Person_Primary:

Contact_Organization:Penn State Data Commons

Contact_Address:

Address_Type:mailing and physical address

Address:

115 Land and Water Building

City:University Park

State_or_Province:Pennsylvania

Postal_Code:16802

Country:United States

Contact_Voice_Telephone:(814) 865 - 8792

Contact_Electronic_Mail_Address:datacommons@psu.edu

Distribution_Liability:

The USER shall indemnify, save harmless, and, if requested, defend those parties involved with the development and distribution of this data, their officers, agents, and employees from and against any suits, claims, or actions for injury, death, or property damage arising out of the use of or any defect in the FILES or any accompanying documentation. Those parties involved with the development and distribution excluded any and all implied warranties, including warranties or merchantability and fitness for a particular purpose and makes no warranty or representation, either express or implied, with respect to the FILES or accompanying documentation, including its quality, performance, merchantability, or fitness for a particular purpose. The FILES and documentation are provided "as is" and the USER assumes the entire risk as to its quality and performance. Those parties involved with the development and distribution of this data will not be liable for any direct, indirect, special, incidental, or consequential damages arising out of the use or inability to use the FILES or any accompanying documentation.

Metadata_Reference_Information:

Metadata_Date:2019

Metadata_Contact:

Contact_Information:

Contact_Organization_Primary:

Contact_Organization:Penn State Data Commons

Contact_Position:Metadata Coordinator

Contact_Address:

Address_Type:mailing address

Address:

115 Land and Water Building

City:University Park

State_or_Province:Pennsylvania

Postal_Code:16802

Country:United States

Contact_Voice_Telephone:814-865-8792

Contact_Electronic_Mail_Address:datacommons@psu.edu

Metadata_Standard_Name:FGDC Content Standards for Digital Geospatial Metadata

Metadata_Standard_Version:FGDC-STD-001-1998

Metadata_Time_Convention:local time