4.7 Article

Mesoscale modeling to study isolated asphaltene agglomerates

Related references

Note: Only part of the references are listed.
Article Chemistry, Physical

Boron nitride nanosheet as a promising reinforcement for cementitious composites

Jialin Liu et al.

Summary: Research shows that the addition of boron nitride nanosheet (BNNS) can enhance the shear performance and stability of concrete, indicating promising applications in 3D printed concrete.

APPLIED SURFACE SCIENCE (2022)

Article Construction & Building Technology

Coarse grained modeling of nanostructure and asphaltene aggregation in asphalt binder using dissipative particle dynamics

Jin Tang et al.

Summary: This study developed coarse grained models of asphalt binders and used DPD to study nanostructure and aggregation behavior. The simulation results showed that aggregation rates of asphaltene were positively correlated with asphaltene mass fractions, aiding in predicting relative viscosity of asphalt binders. The analysis findings indicated that coarse grained modeling with DPD enables large-size model asphalt systems for observation of morphology and aggregation of asphaltene.

CONSTRUCTION AND BUILDING MATERIALS (2022)

Article Construction & Building Technology

Unraveling oxidative aging behavior of asphaltenes using ab initio molecular dynamics and static density functional theory

Dongliang Hu et al.

Summary: The research found that asphaltenes undergo aging reactions at different temperatures, including aromatization, formation of oxygen-containing groups, and homolysis of alkyl side chains. These aging reactions lead to increased molecular polarity, intermolecular binding energy, and solubility parameters of the asphaltene molecule, affecting asphalt performance and reducing asphalt cracking resistance.

CONSTRUCTION AND BUILDING MATERIALS (2022)

Article Green & Sustainable Science & Technology

Microscopic analysis of the evolution of asphalt colloidal properties and rejuvenation behavior in aged asphalt

Chonghao Bao et al.

Summary: Investigating the evolution of aged asphalt colloids is crucial for solving the challenge of performance restoration of aged asphalt. This study modeled asphalt colloids and aggregates using molecular simulation and examined their thermodynamic properties and microstructural evolution. Rejuvenators were introduced to investigate asphalt rejuvenation behavior and the thermodynamic and colloidal changes caused by these configurations were verified. The results showed an increase in viscosity and cohesive energy density of aged asphalt colloids, and suggested that effective rejuvenation can be achieved using low-polarity aromatic rejuvenators and high-polarity long-chain rejuvenators.

JOURNAL OF CLEANER PRODUCTION (2022)

Article Engineering, Multidisciplinary

Degradation of epoxy/glass interface in hygrothermal environment: An atomistic investigation

Xing Quan Wang et al.

Summary: Through molecular dynamics simulations, it has been shown that degradation at the glass fiber/matrix interface in hygrothermal environment is mainly due to the decrease in adhesion energy and weakened intermolecular interactions.

COMPOSITES PART B-ENGINEERING (2021)

Article Construction & Building Technology

Asphaltenes in asphalt: Direct observation and evaluation of their impacts on asphalt properties

Yuhong Wang et al.

Summary: This study investigated the presence of asphaltenes in different types of asphalt and their impacts on the asphalt properties. It was found that the dispersion and formation of asphaltene particles vary depending on the asphalt source, with asphaltene content playing a predominant role in determining viscosity and asphaltene morphology likely affecting the derived ductility of asphalt.

CONSTRUCTION AND BUILDING MATERIALS (2021)

Article Chemistry, Physical

An atomistic study on the thermomechanical properties of graphene and functionalized graphene sheets modified asphalt

Fenghua Nie et al.

Summary: Functionalized graphene has the potential to enhance the mechanical properties of asphalt nanocomposites through the formation of hydrogen bonds. The presence of hydroxyl functional groups on graphene sheets significantly improves the reinforcement effect, while the shear resistance of asphalt nanocomposites decreases with increasing temperature due to the increment of intermolecular distance and free volume size.

CARBON (2021)

Article Construction & Building Technology

Role of carbon nanotube in reinforcing cementitious materials: An experimental and coarse-grained molecular dynamics study

Renyuan Qin et al.

Summary: One-dimensional carbon-based nanomaterials such as CNT or CNF exhibit similar mechanical enhancement in cementitious materials compared to plain cement paste, likely due to the interaction between the nanomaterials and cement hydration products. In this study, CNT was selected as a representative nanomaterial to investigate its role in reinforcing cementitious materials through experimental and coarse-grained molecular dynamics methods, leading to improved global mechanical properties and the discovery of a nanoscale interfacial transition zone governing the failure of the nanocomposite system.

CEMENT AND CONCRETE RESEARCH (2021)

Article Materials Science, Composites

Molecular dynamics simulations of thermodynamics and shape memory effect in CNT-epoxy nanocomposites

Wei Jian et al.

Summary: This study investigates the mechanical properties and shape memory effect of CNT-epoxy nanocomposites using molecular dynamics simulations. By analyzing the physical properties and mechanical behaviors of neat epoxy and CNT-reinforced epoxy, the reinforcing mechanism of CNT on the composite materials is better understood, contributing to the fundamental knowledge and design of shape memory materials.

COMPOSITES SCIENCE AND TECHNOLOGY (2021)

Article Energy & Fuels

Evidence of the aggregation behaviour of asphaltenes according to the Yen-Mullins model by direct visualization of their Langmuir-Blodgett films

M. D. Lobato et al.

Summary: This study provides a comprehensive experimental approach and structural analysis to reveal a two-step aggregation process of asphaltene at interfaces, showing that different aggregation states result in different intramolecular cohesion forces and interaction patterns.
Review Energy & Fuels

Overview of Asphaltene Nanostructures and Thermodynamic Applications

Bruno Schuler et al.

ENERGY & FUELS (2020)

Article Chemistry, Multidisciplinary

Investigation of Balanced Feedstocks of Lipids and Proteins To Synthesize Highly Effective Rejuvenators for Oxidized Asphalt

Farideh Pahlavan et al.

ACS SUSTAINABLE CHEMISTRY & ENGINEERING (2020)

Article Construction & Building Technology

Improving recycled asphalt using sustainable hybrid rejuvenators with enhanced intercalation into oxidized asphaltenes nanoaggregates

Alireza Samieadel et al.

CONSTRUCTION AND BUILDING MATERIALS (2020)

Review Physics, Applied

Using metadynamics to explore complex free-energy landscapes

Giovanni Bussi et al.

NATURE REVIEWS PHYSICS (2020)

Article Chemistry, Physical

Aggregation Behavior of Model Asphaltenes Revealed from Large-Scale Coarse-Grained Molecular Simulations

Guadalupe Jimenez-Serratos et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2019)

Article Energy & Fuels

Molecular dynamics simulations of asphaltene aggregation under different conditions

Amin Tirjoo et al.

JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING (2019)

Article Construction & Building Technology

Investigation of mixing effect and molecular aggregation between virgin and aged asphalt

Yongjie Ding et al.

CONSTRUCTION AND BUILDING MATERIALS (2019)

Review Energy & Fuels

A comprehensive review on the recent advances on the petroleum asphaltene aggregation

Zeeshan Rashid et al.

JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING (2019)

Article Energy & Fuels

Asphaltene aggregation due to waterflooding (A molecular dynamics study)

Salah Yaseen et al.

JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING (2018)

Article Construction & Building Technology

Investigating bio-rejuvenation mechanisms in asphalt binder via laboratory experiments and molecular dynamics simulation

Mehdi Zadshir et al.

CONSTRUCTION AND BUILDING MATERIALS (2018)

Article Materials Science, Multidisciplinary

Novel low-cost hybrid composites from asphaltene/SBS tri-block copolymer with improved thermal and mechanical properties

Hongchao Wu et al.

JOURNAL OF MATERIALS SCIENCE (2016)

Article Construction & Building Technology

Physical-chemical properties of aged asphalt rejuvenated by bio-oil derived from biodiesel residue

Minghui Gong et al.

CONSTRUCTION AND BUILDING MATERIALS (2016)

Article Construction & Building Technology

Different Forms of Asphaltene Microstructures Discovered in Transmission Electron Microscopy

Yuhong Wang et al.

JOURNAL OF MATERIALS IN CIVIL ENGINEERING (2016)

Article Chemistry, Physical

Mesoscale Simulation of Asphaltene Aggregation

Jiang Wang et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2016)

Article Chemistry, Physical

Model molecules mimicking asphaltenes

Johan Sjoblom et al.

ADVANCES IN COLLOID AND INTERFACE SCIENCE (2015)

Article Chemistry, Physical

Surface microstructure of bitumen characterized by atomic force microscopy

Xiaokong Yu et al.

ADVANCES IN COLLOID AND INTERFACE SCIENCE (2015)

Article Engineering, Chemical

A NEW MODEL FOR THE VISCOSITY OF ASPHALTENE SOLUTIONS

Rajinder Pal

CANADIAN JOURNAL OF CHEMICAL ENGINEERING (2015)

Article Biochemistry & Molecular Biology

Development of a coarse-grained α-chitin model on the basis of MARTINI forcefield

Zechuan Yu et al.

JOURNAL OF MOLECULAR MODELING (2015)

Article Nanoscience & Nanotechnology

Nano- and mesoscale modeling of cement matrix

Zechuan Yu et al.

NANOSCALE RESEARCH LETTERS (2015)

Article Engineering, Chemical

ON THE INTERPRETATION OF VISCOSITY DATA OF SUSPENSIONS OF ASPHALTENE NANO-AGGREGATES

Rajinder Pal et al.

CANADIAN JOURNAL OF CHEMICAL ENGINEERING (2014)

Article Computer Science, Interdisciplinary Applications

PLUMED 2: New feathers for an old bird

Gareth A. Tribello et al.

COMPUTER PHYSICS COMMUNICATIONS (2014)

Article Multidisciplinary Sciences

A robust nanoscale experimental quantification of fracture energy in a bilayer material system

Denvid Lau et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2014)

Article Energy & Fuels

Molecular Weight and Density Distributions of Asphaltenes from Crude Oils

D. M. Barrera et al.

ENERGY & FUELS (2013)

Article Chemistry, Physical

Effect of Asphaltene Structure on Association and Aggregation Using Molecular Dynamics

Mohammad Sedghi et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2013)

Article Energy & Fuels

Evidence for Island Structures as the Dominant Architecture of Asphaltenes

Hassan Sabbah et al.

ENERGY & FUELS (2011)

Article Energy & Fuels

The Modified Yen Model

Oliver C. Mullins

ENERGY & FUELS (2010)

Article Energy & Fuels

Asphaltene behavior at interfaces

R. D. Cadena-Nava et al.

ENERGY & FUELS (2007)

Article Physics, Fluids & Plasmas

Interaction potentials for soft and hard ellipsoids

R Everaers et al.

PHYSICAL REVIEW E (2003)

Article Energy & Fuels

Molecular size and structure of asphaltenes from various sources

H Groenzin et al.

ENERGY & FUELS (2000)