Evaluating the effects of oxidation and the deagglomerating potential of selected additives on asphaltene aggregation via computational modeling

Article Construction & Building Technology

Waste chicken fat oil as a biomass regenerator to restore the performance of aged asphalt: rheological properties and regeneration mechanism

Ke Shi et al.

Summary: This study used waste chicken fat oil (CFO) to regenerate aged asphalt binder and found that it can soften aged asphalt, improve performance grade, and enhance fatigue properties of the asphalt.

ROAD MATERIALS AND PAVEMENT DESIGN (2023)

添加到收藏夹

Article Materials Science, Multidisciplinary

The molecular mechanisms of plasticizers in rejuvenating oxidized asphalt: A preliminary study

Wei Cao

Summary: This study investigates the rejuvenating effectiveness of two plasticizers in restoring the rheological performance of aged asphalt. The results show that both dibutyl phthalate (DBP) and tributyl citrate (TBC) are effective, with TBC being more efficient due to its higher molecular polarity and ability to form hydrogen bonds with oxidized asphalt molecules. The plasticizers also improve the molecular mobility of the asphalt, widening the relaxation spectrum and broadening the glass transition region. These effects are confirmed by gel permeation chromatography, differential scanning calorimetry, and molecular dynamics simulations.

MATERIALS & DESIGN (2023)

添加到收藏夹

Article Chemistry, Physical

Exploring the deagglomerating behaviors of selected additives on oxidized asphaltenes using the steered molecular dynamics approach

Wei Cao

Summary: Recycling agent is crucial for boosting the usage of recycled asphalt materials and promoting asphalt pavement sustainability. This study aimed to investigate the deagglomerating potential of three selected additives through molecular dynamics simulation. The results revealed that the aromatic extract had limited deagglomerating effectiveness, while the other two additives showed more pronounced changes in the asphaltene dimer structure during intercalation and were able to temporarily disintegrate the dimer.

JOURNAL OF MOLECULAR LIQUIDS (2023)

添加到收藏夹

Article Construction & Building Technology

Do all rejuvenators improve asphalt performance?

Amirul I. Rajib et al.

Summary: This study combines laboratory experiments and computer modeling to compare the effectiveness of several rejuvenators and explain why some rejuvenators are effective while others are not. It was found that only a few rejuvenators can revitalize the properties of aged asphalt, and the addition of high-performing rejuvenators to asphalt mixtures containing reclaimed asphalt pavement (RAP) resulted in a lower crack propagation rate.

ROAD MATERIALS AND PAVEMENT DESIGN (2022)

添加到收藏夹

Article Construction & Building Technology

Using Cereclor plasticizer to modify the virgin asphalt binder: A case of rheological properties improvement

Chen Li et al.

Summary: This study investigated the rheological performance of asphalt modified by esterified Cereclor plasticizer, finding that it increased viscous components and alleviated stiffness of the binder. However, at 8% concentration, Cereclor did not significantly improve aging properties of asphalt, with 6% concentration being recommended for enhanced anti-cracking capabilities.

CONSTRUCTION AND BUILDING MATERIALS (2022)

添加到收藏夹

Article Chemistry, Multidisciplinary

Independent gradient model based on Hirshfeld partition: A new method for visual study of interactions in chemical systems

Tian Lu et al.

Summary: The powerful independent gradient model (IGM) method has limitations in graphically studying weak interactions. In this article, an improved version of IGM, called IGM based on Hirshfeld partition (IGMH), is proposed to overcome the shortcomings. The rigorous physical background of IGMH is demonstrated through various application examples, showcasing its important value in intuitively understanding interactions in chemical systems.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2022)

添加到收藏夹

Article Construction & Building Technology

Physical, rheological and chemical features of recycled asphalt embraced with a hybrid rejuvenating agent

Zaid Hazim Al-Saffar et al.

Summary: The study investigated the use of waste engine oil and maltene as rejuvenating agents for recycled asphalt, achieving properties similar to virgin asphalt through physical tests and statistical analysis. The hybrid rejuvenating agent reduced chemical ageing and asphaltene content in the recycled asphalt, making it suitable for reuse in pavements.

INTERNATIONAL JOURNAL OF PAVEMENT ENGINEERING (2022)

添加到收藏夹

Article Chemistry, Multidisciplinary

Software update: The ORCA program system-Version 5.0

Frank Neese

Summary: The latest version 5.0 of the ORCA quantum chemistry program suite represents a significant improvement in performance, numerical robustness, functionality, and user friendliness.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2022)

添加到收藏夹

Article Chemistry, Multidisciplinary

Development on the Rheological Properties and Micromorphology of Active Reagent-Rejuvenated SBS-Modified Asphalt

Ke Shi et al.

Summary: This study aimed to improve the recycling efficiency of waste SBS-modified asphalt and evaluate its physical properties and thermal stability. The types and contents of rejuvenators have different effects on the performance of rejuvenated asphalt.

ACS SUSTAINABLE CHEMISTRY & ENGINEERING (2022)

添加到收藏夹

Article Polymer Science

A Molecular Dynamics Approach to the Impacts of Oxidative Aging on the Engineering Characteristics of Asphalt

Wei Cao et al.

Summary: This study employed molecular dynamics simulation to investigate the impact of aging on asphalt cement. Aging increased bulk density and cohesive energy density, reduced molecular mobility, and increased the glass transition temperature. Aging also slowed down the diffusion process, enhanced asphalt-aggregate adhesion, and raised the moisture susceptibility of asphalt pavement.

POLYMERS (2022)

添加到收藏夹

Article Polymer Science

The Rejuvenating Potential of Plasticizers on Oxidatively Aged Asphalts: Rheological and Molecular Dynamics Perspectives

Wei Cao et al.

Summary: The recycling and reuse of waste asphalt materials in the pavement industry has made significant contributions to infrastructure sustainability and environmental preservation. This study found that plasticizers, such as dibutyl phthalate (DBP) and tributyl citrate (TBC), showed great potential in rejuvenating oxidized asphalt. The rheological characterizations and molecular dynamics simulations demonstrated that both plasticizers were effective in restoring the stiffness, elasticity, and fatigue resistance of aged asphalt. TBC, with its high polarity and hydroxyl group, exhibited slightly higher efficiency in dissociating the asphaltene associations, leading to better restoration of the rheological properties compared to DBP. These findings suggest that the plasticizers rejuvenate the aged asphalt rather than simply softening it.

POLYMERS (2022)

添加到收藏夹

Article Construction & Building Technology

Chemical and rheological characteristics of rejuvenated bitumen with typical rejuvenators

Wentong Huang et al.

Summary: Reclaimed asphalt pavement (RAP) is widely used in pavement construction for its economic and environmental benefits. Different rejuvenators are applied to soften aged bitumen and enhance blending efficiency. Soft bitumen showed the best improvement in fatigue resistance of rejuvenated bitumen.

CONSTRUCTION AND BUILDING MATERIALS (2021)

添加到收藏夹

Article Green & Sustainable Science & Technology

Quantifying the rejuvenation effects of soybean-oil on aged asphalt-binder using molecular dynamics simulations

Xiaorui Zhang et al.

Summary: This study utilized molecular dynamic simulations to construct molecular models of rejuvenators and analyze their regeneration performance and diffusion effects on aged asphalt-binders. The experimental results demonstrated that the rejuvenator significantly improved diffusion in aged asphalt-binders, showing promising storage stability and morphological distribution.

JOURNAL OF CLEANER PRODUCTION (2021)

添加到收藏夹

Article Construction & Building Technology

Investigating the effects of waste oil and styrene-butadiene rubber on restoring and improving the viscoelastic, compatibility, and aging properties of aged asphalt

Shisong Ren et al.

Summary: This study investigated the effects of using waste cooking oil, waste engine oil, and styrene butadiene rubber on the performance restoration and improvement of aged asphalt. The results showed that waste oil improved certain properties but had negative impacts, while the addition of SBR further enhanced performance. The recommended optimal dosages were determined for overall performance enhancement.

CONSTRUCTION AND BUILDING MATERIALS (2021)

添加到收藏夹

Editorial Material Materials Science, Multidisciplinary

Comment on 18 and 12-Member carbon rings (cyclo[n]carbons) - A density functional study

Tian Lu et al.

Summary: Researchers have questioned the study by Iyakutti and colleagues on the characteristics and interactions of cyclo[12]carbon, cyclo[18]carbon, and graphene, using a more reliable calculation model and novel analysis methods to provide complementary viewpoints.

MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS (2021)

添加到收藏夹

Article Green & Sustainable Science & Technology

A multiphysics evaluation of the rejuvenator effects on aged asphalt using molecular dynamics simulations

Bingyan Cui et al.

JOURNAL OF CLEANER PRODUCTION (2020)

添加到收藏夹

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)

添加到收藏夹

Article Chemistry, Physical

GFN2-xTB-An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions

Christoph Bannwarth et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)

添加到收藏夹

Article Construction & Building Technology

Deagglomeration of oxidized asphaltenes as a measure of true rejuvenation for severely aged asphalt binder

Mehdi Zadshir et al.

CONSTRUCTION AND BUILDING MATERIALS (2019)

添加到收藏夹

Review Construction & Building Technology

A review on the effect of RAP recycling on bituminous mixtures properties and the viability of multi-recycling

V. Antunes et al.

CONSTRUCTION AND BUILDING MATERIALS (2019)

添加到收藏夹

Article Construction & Building Technology

Investigation of waste oils as rejuvenators of aged bitumen for sustainable pavement

Amira M. El-Shorbagy et al.

CONSTRUCTION AND BUILDING MATERIALS (2019)

添加到收藏夹

Article Chemistry, Multidisciplinary

Exploiting Synergistic Effects of Intermolecular Interactions To Synthesize Hybrid Rejuvenators To Revitalize Aged Asphalt

Farideh Pahlavan et al.

ACS SUSTAINABLE CHEMISTRY & ENGINEERING (2019)

添加到收藏夹

Article Chemistry, Multidisciplinary

Software update: the ORCA program system, version 4.0

Frank Neese

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)

添加到收藏夹

Article Construction & Building Technology

Molecular dynamics study of rejuvenator effect on RAP binder: Diffusion behavior and molecular structure

Guangji Xu et al.

CONSTRUCTION AND BUILDING MATERIALS (2018)

添加到收藏夹

Article Energy & Fuels

Characterization of oxidized asphaltenes and the restorative effect of a bio-modifier

Farideh Pahlavan et al.

FUEL (2018)

添加到收藏夹

Article Chemistry, Physical

B97-3c: A revised low-cost variant of the B97-D density functional method

Jan Gerit Brandenburg et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

添加到收藏夹

Article Energy & Fuels

Revealing the Intermolecular Interactions of Asphaltene Dimers by Quantum Chemical Calculations

Huanjiang Wang et al.

ENERGY & FUELS (2017)

添加到收藏夹

Article Construction & Building Technology

Investigation of the impacts of aging and RAP percentages on effectiveness of asphalt binder rejuvenators

Ayman W. Ali et al.

CONSTRUCTION AND BUILDING MATERIALS (2016)

添加到收藏夹

Article Energy & Fuels

Investigation of the Effect of Sulfur Heteroatom on Asphaltene Aggregation

Ana C. R. Sodero et al.

ENERGY & FUELS (2016)

添加到收藏夹

Article Energy & Fuels

The influence of asphaltene-resin molecular interactions on the colloidal stability of crude oil

Masoumeh Mousavi et al.

FUEL (2016)

添加到收藏夹

Article Chemistry, Physical

Multiscale Investigation of Oxidative Aging in Biomodified Asphalt Binder

Masoumeh Mousavi et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2016)

添加到收藏夹

Article Chemistry, Multidisciplinary

Unraveling the Molecular Structures of Asphaltenes by Atomic Force Microscopy

Bruno Schuler et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2015)

添加到收藏夹

Article Energy & Fuels

Chemical compositions of improved model asphalt systems for molecular simulations

Derek D. Li et al.

FUEL (2014)

添加到收藏夹

Article Chemistry, Multidisciplinary

Asphaltene Aggregation and Impact of Alkylphenols

Lamia Goual et al.

LANGMUIR (2014)

添加到收藏夹

Article Polymer Science

The effect of citrate ester plasticizers on the thermal and mechanical properties of poly(DL-lactide)

Imelda Harte et al.

JOURNAL OF APPLIED POLYMER SCIENCE (2013)

添加到收藏夹

Article Chemistry, Physical

Effect of Asphaltene Structure on Association and Aggregation Using Molecular Dynamics

Mohammad Sedghi et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2013)

添加到收藏夹

Article Chemistry, Multidisciplinary

Multiwfn: A multifunctional wavefunction analyzer

Tian Lu et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)

添加到收藏夹

Article Chemistry, Multidisciplinary

The ORCA program system

Frank Neese

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

添加到收藏夹

Article Energy & Fuels

Evidence for Island Structures as the Dominant Architecture of Asphaltenes

Hassan Sabbah et al.

ENERGY & FUELS (2011)

添加到收藏夹

Article Energy & Fuels

Molecular Dynamics Simulations of Asphaltene Aggregation in Supercritical Carbon Dioxide with and without Limonene

Thomas F. Headen et al.

ENERGY & FUELS (2011)

添加到收藏夹

Article Chemistry, Multidisciplinary

Effect of the Damping Function in Dispersion Corrected Density Functional Theory

Stefan Grimme et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

添加到收藏夹

Article Chemistry, Physical

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Stefan Grimme et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

添加到收藏夹

Article Chemistry, Multidisciplinary

Revealing Noncovalent Interactions

Erin R. Johnson et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)

添加到收藏夹

Article Engineering, Environmental

Synthesis of tributyl citrate using acid ionic liquid as catalyst

X. U. Junming et al.

PROCESS SAFETY AND ENVIRONMENTAL PROTECTION (2010)

添加到收藏夹

Article Chemistry, Multidisciplinary

Do special noncovalent pi-pi stacking interactions really exist?

Stefan Grimme

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2008)

添加到收藏夹

Article Construction & Building Technology

HP-GPC characterization of rejuvenated aged CRM binders

Junan Shen et al.

JOURNAL OF MATERIALS IN CIVIL ENGINEERING (2007)

添加到收藏夹

Article Chemistry, Physical

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

F Weigend et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)

添加到收藏夹

Article Energy & Fuels

Quantitative molecular representation and sequential optimization of athabasca asphaltenes

JM Sheremata et al.

ENERGY & FUELS (2004)

添加到收藏夹

Article Energy & Fuels

Consistency of asphaltene chemical structures with pyrolysis and coking behavior

MR Gray

ENERGY & FUELS (2003)

添加到收藏夹

Evaluating the effects of oxidation and the deagglomerating potential of selected additives on asphaltene aggregation via computational modeling

相关参考文献

导出引文

分享论文