Investigating the aging mechanism of asphaltene and its dependence on environmental factors through AIMD simulations and DFT calculations

Numerical and experimental evaluation of adhesion properties of asphalt-aggregate interfaces using molecular dynamics simulation and atomic force microscopy

(2021) Bingyan Cui et al.   Road Materials and Pavement Design

Dynamic chemistry based self-healing of asphalt modified by diselenide-crosslinked polyurethane elastomer

(2021) Lei Lyu et al.   CONSTRUCTION AND BUILDING MATERIALS

Modeling the Oxidative Aging Kinetics and Pathways of Asphalt: A ReaxFF Molecular Dynamics Study

(2020) Dongliang Hu et al.   ENERGY & FUELS

A Multiphysics Evaluation of the Rejuvenator Effects on Aged Asphalt Using Molecular Dynamics Simulations

(2020) Bingyan Cui et al.   JOURNAL OF CLEANER PRODUCTION

Fast atom effect on helium gas/graphite interfacial energy transfer

(2020) Lin Zhang et al.   CARBON

Effect of multifunctional compound monoethanolamine on Criegee intermediates reactions and its atmospheric implications

(2020) Xiaohui Ma et al.   SCIENCE OF THE TOTAL ENVIRONMENT

Surface Morphology and Chemical Mapping of UV-Aged Thin Films of Bitumen

(2020) Albert Hung et al.   ACS Sustainable Chemistry & Engineering

Intermolecular interaction characteristics of the all-carboatomic ring, cyclo[18]carbon: Focusing on molecular adsorption and stacking

(2020) Zeyu Liu et al.   CARBON

Surface Functionalization of Rubber Particles to Reduce Phase Separation in Rubberized Asphalt for Sustainable Construction

(2019) Shahrzad Hosseinnezhad et al.   JOURNAL OF CLEANER PRODUCTION

Impact of Aging on the Viscoelastic Properties and Cracking Behavior of Asphalt Mixtures

(2019) Runhua Zhang et al.   TRANSPORTATION RESEARCH RECORD

Reactivity of shape-controlled crystals and metadynamics simulations locate the weak spots of alumina in water

(2019) R. Réocreux et al.   Nature Communications

Evaluation of dissolved organic carbon released from aged asphalt binder in aqueous solution

(2019) Yongjie Xue et al.   CONSTRUCTION AND BUILDING MATERIALS

New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community

(2019) Benjamin P. Pritchard et al.   Journal of Chemical Information and Modeling

A new long-term aging model for asphalt pavements using morphology-kinetics based approach

(2019) Derun Zhang et al.   CONSTRUCTION AND BUILDING MATERIALS

Oriented Internal Electrostatic Fields Cooperatively Promote Ground- and Excited-State Reactivity: A Case Study in Photochemical CO2 Capture

(2019) Mitchell T. Blyth et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Flow-induced crystallization of biochar in bio-asphalt under various aging conditions

(2019) Xinxing Zhou et al.   SCIENCE OF THE TOTAL ENVIRONMENT

Determination of reactions between Criegee intermediates and methanesulfonic acid at the air-water interface

(2019) Xiaohui Ma et al.   SCIENCE OF THE TOTAL ENVIRONMENT

Using thermodynamic parameters to study self-healing and interface properties of crumb rubber modified asphalt based on molecular dynamics simulation

(2019) Dongliang Hu et al.   Frontiers of Structural and Civil Engineering

Selective adsorption of bio-oils’ molecules onto rubber surface and its effects on stability of rubberized asphalt

(2019) Sk Faisal Kabir et al.   JOURNAL OF CLEANER PRODUCTION

H-Abstraction reactions by OH, HO2, O, O2 and benzyl radical addition to O2 and their implications for kinetic modelling of toluene oxidation

(2018) M. Pelucchi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Alteration of π-Electron Distribution To Induce Deagglomeration in Oxidized Polar Aromatics and Asphaltenes in an Aged Asphalt Binder

(2018) Farideh Pahlavan et al.   ACS Sustainable Chemistry & Engineering

Performance characteristics of asphalt materials based on molecular dynamics simulation – A review

(2018) Zixuan Chen et al.   CONSTRUCTION AND BUILDING MATERIALS

Molecular dynamics study of oxidative aging effect on asphalt binder properties

(2017) Guangji Xu et al.   FUEL

Diffusion of asphaltene, resin, aromatic and saturate components of asphalt on mineral aggregates surface: molecular dynamics simulation

(2017) Meng Guo et al.   Road Materials and Pavement Design

Synthesis of Asphalt Binder Aging and the State of the Art of Antiaging Technologies

(2017) Panos Apostolidis et al.   TRANSPORTATION RESEARCH RECORD

Analysis of Adhesive Characteristics of Asphalt Based on Atomic Force Microscopy and Molecular Dynamics Simulation

(2016) Meng Xu et al.   ACS Applied Materials & Interfaces

Indices for self-healing performance assessments based on molecular dynamics simulation of asphalt binders

(2016) Daquan Sun et al.   COMPUTATIONAL MATERIALS SCIENCE

The ReaxFF reactive force-field: development, applications and future directions

(2016) Thomas P Senftle et al.   npj Computational Materials

Unraveling the Molecular Structures of Asphaltenes by Atomic Force Microscopy

(2015) Bruno Schuler et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Chemical compositions of improved model asphalt systems for molecular simulations

(2013) Derek D. Li et al.   FUEL

cp2k: atomistic simulations of condensed matter systems

(2013) Jürg Hutter et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Asphalt Oxidation Mechanisms and the Role of Oxidation Products on Age Hardening Revisited

(2012) J. Claine Petersen et al.   Road Materials and Pavement Design

Impact of Water on Asphalt Aging

(2012) Shin-Che Huang et al.   TRANSPORTATION RESEARCH RECORD

Effect of moisture on the aging behavior of asphalt binder

(2011) Tao Ma et al.   International Journal of Minerals Metallurgy and Materials

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The Modified Yen Model†

(2010) Oliver C. Mullins   ENERGY & FUELS

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

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Use of Molecular Dynamics to Investigate Self-Healing Mechanisms in Asphalt Binders

(2010) Amit Bhasin et al.   JOURNAL OF MATERIALS IN CIVIL ENGINEERING