Experimental and molecular dynamics simulation of hard asphalt microstructure

Density, zero shear viscosity and microstructure analysis of asphalt binder using molecular dynamics simulation

(2022) Guannan Li et al.   CONSTRUCTION AND BUILDING MATERIALS

Chemical characterizations and molecular dynamics simulations on different rejuvenators for aged bitumen recycling

(2022) Shisong Ren et al.   FUEL

Insight into the compatibility behaviors between various rejuvenators and aged bitumen: Molecular dynamics simulation and experimental validation

(2022) Shisong Ren et al.   MATERIALS & DESIGN

Towards an understanding of diffusion mechanism of bio-rejuvenators in aged asphalt binder through molecular dynamics simulation

(2021) Heyang Ding et al.   JOURNAL OF CLEANER PRODUCTION

Effect of molecular structure on low-temperature properties of bitumen based on molecular dynamics

(2021) Shuang Liu et al.   CONSTRUCTION AND BUILDING MATERIALS

The construction and application of asphalt molecular model based on the quantum chemistry calculation

(2021) Guannan Li et al.   FUEL

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

Research on bitumen molecule aggregation based on coarse-grained molecular dynamics

(2020) Guannan Li et al.   CONSTRUCTION AND BUILDING MATERIALS

Molecular dynamics simulation on vegetable oil modified model asphalt

(2020) Kolawole Sonibare et al.   CONSTRUCTION AND BUILDING MATERIALS

Micro-scale investigation of aging gradient within bitumen film around air-binder interface

(2020) Quan Liu et al.   FUEL

Molecular dynamics investigation of interfacial adhesion between oxidised bitumen and mineral surfaces

(2019) Yangming Gao et al.   APPLIED SURFACE SCIENCE

Characterization of organosulfur compounds in asphalt cement samples by ESI(+)FT-ICR MS and 13C NMR spectroscopy

(2019) Christiane F.C. Porto et al.   FUEL

Microstructure of neat and SBS modified asphalt binder by small-angle neutron scattering

(2019) Liyan Shan et al.   FUEL

High modulus asphalt concrete: A state-of-the-art review

(2019) Yu Chen et al.   CONSTRUCTION AND BUILDING MATERIALS

Impact of minerals and water on bitumen-mineral adhesion and debonding behaviours using molecular dynamics simulations

(2018) Yangming Gao et al.   CONSTRUCTION AND BUILDING MATERIALS

GROmaρs: A GROMACS-Based Toolset to Analyze Density Maps Derived from Molecular Dynamics Simulations

(2018) Rodolfo Briones et al.   BIOPHYSICAL JOURNAL

Morphology, rheology, and physical properties of polymer-modified asphalt binders

(2018) Ali Behnood et al.   EUROPEAN POLYMER JOURNAL

Modelling of rheological and chemical properties of asphalt binder considering SARA fraction

(2018) Jiayu Wang et al.   FUEL

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

Investigating the Interactions of the Saturate, Aromatic, Resin, and Asphaltene Four Fractions in Asphalt Binders by Molecular Simulations

(2015) Peng Wang et al.   ENERGY & FUELS

Effect of chemical composition on rheology and mechanical properties of asphalt binder

(2014) Sharmin Sultana et al.   CONSTRUCTION AND BUILDING MATERIALS

Finding the right fit: chiseling structures out of cryo-electron microscopy maps

(2014) Elizabeth Villa et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Determination of Hassi Messaoud asphaltene aromatic structure from 1H & 13C NMR analysis

(2013) T. Fergoug et al.   FUEL

Chemical compositions of improved model asphalt systems for molecular simulations

(2013) Derek D. Li et al.   FUEL

The Asphaltenes

(2011) Oliver C. Mullins   Annual Review of Analytical Chemistry

High Internal Energies of Proposed Asphaltene Structures

(2011) Derek D. Li et al.   ENERGY & FUELS

Definition and testing of the GROMOS force-field versions 54A7 and 54B7

(2011) Nathan Schmid et al.   EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS

The Modified Yen Model†

(2010) Oliver C. Mullins   ENERGY & FUELS

PACKMOL: A package for building initial configurations for molecular dynamics simulations

(2009) L. Martínez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation