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

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

(2022) Shisong Ren et al.   FUEL

Multi-component analysis, molecular model construction, and thermodynamics performance prediction on various rejuvenators of aged bitumen

(2022) Shisong Ren et al.   JOURNAL OF MOLECULAR LIQUIDS

Extension of the CL&Pol Polarizable Force Field to Electrolytes, Protic Ionic Liquids, and Deep Eutectic Solvents

(2021) Kateryna Goloviznina et al.   Journal of Chemical Theory and Computation

Intrinsic temperature and moisture sensitive adhesion characters of asphalt-aggregate interface based on molecular dynamics simulations

(2021) Yan Gong 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

Moisture effect on nanostructure and adhesion energy of asphalt on aggregate surface: A molecular dynamics study

(2020) Wei Sun et al.   APPLIED SURFACE SCIENCE

Research on the impact of mineral type and bitumen ageing process on asphalt-mineral adhesion performance based on molecular dynamics simulation method

(2020) Ruixin Zhai et al.   Road Materials and Pavement Design

Effects of aggregate type and SBS copolymer on the interfacial heat transport ability of asphalt mixture using molecular dynamics simulation

(2020) Han-Cheng Dan et al.   CONSTRUCTION AND BUILDING MATERIALS

Self-healing behavior of asphalt system based on molecular dynamics simulation

(2020) Liang He et al.   CONSTRUCTION AND BUILDING MATERIALS

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

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

Experimental and molecular dynamics simulation study on thermal, transport, and rheological properties of asphalt

(2020) Lingyun You 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

Molecular dynamics study on the glass forming process of asphalt

(2019) Yang Kang et al.   CONSTRUCTION AND BUILDING MATERIALS

Shear viscosity of pseudo hard-spheres

(2019) Faezeh Pousaneh et al.   MOLECULAR PHYSICS

Molecular dynamics study on influence of Nano-ZnO/SBS on physical properties and molecular structure of asphalt binder

(2019) Manman Su et al.   FUEL

Intrinsic temperature sensitive self-healing character of asphalt binders based on molecular dynamics simulations

(2018) Daquan Sun et al.   FUEL

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

(2018) Farideh Pahlavan et al.   FUEL

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

(2018) Rodolfo Briones et al.   BIOPHYSICAL JOURNAL

Molecular dynamics modeling and simulation of bituminous binder chemical aging due to variation of oxidation level and saturate-aromatic-resin-asphaltene fraction

(2018) Farshad Fallah et al.   FUEL

Molecular dynamics study of oxidative aging effect on asphalt binder properties

(2017) Guangji Xu et al.   FUEL

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

(2016) Daquan Sun et al.   COMPUTATIONAL MATERIALS SCIENCE

Multiscale Investigation of Oxidative Aging in Biomodified Asphalt Binder

(2016) Masoumeh Mousavi et al.   Journal of Physical Chemistry C

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

Molecular Dynamics Simulation to Investigate the Influence of SBS on Molecular Agglomeration Behavior of Asphalt

(2015) Yongjie Ding et al.   JOURNAL OF MATERIALS IN CIVIL ENGINEERING

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

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

Molecular Weight Dependence of Zero-Shear Viscosity in Atactic Polypropylene Bottlebrush Polymers

(2014) Samuel J. Dalsin et al.   ACS Macro Letters

Chemical compositions of improved model asphalt systems for molecular simulations

(2013) Derek D. Li et al.   FUEL

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

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

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

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

The colloidal structure of bitumen: Consequences on the rheology and on the mechanisms of bitumen modification

(2008) Didier Lesueur   ADVANCES IN COLLOID AND INTERFACE SCIENCE

Effects of Polymer Modification on Properties and Microstructure of Model Asphalt Systems

(2008) Liqun Zhang et al.   ENERGY & FUELS

On the accuracy of predicting shear viscosity of molecular liquids using the periodic perturbation method

(2008) Lifeng Zhao et al.   JOURNAL OF CHEMICAL PHYSICS

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

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