Adhesion between asphalt molecules and acid aggregates under extreme temperature: A ReaxFF reactive molecular dynamics study

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

(2020) Dongliang Hu et al.   ENERGY & FUELS

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

(2020) Wei Sun et al.   APPLIED SURFACE SCIENCE

Molecular dynamics analysis of moisture effect on asphalt-aggregate adhesion considering anisotropic mineral surfaces

(2020) Lei Luo et al.   APPLIED SURFACE SCIENCE

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

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

Study on the adhesion property between asphalt binder and aggregate: A state-of-the-art review

(2020) Fucheng Guo 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

Molecular investigations on the interactions of graphene, crude oil fractions and mineral aggregates at low, medium and high temperatures

(2019) Mehdi Shishehbor et al.   PETROLEUM SCIENCE AND TECHNOLOGY

Investigation of adhesion and interface bond strength for pavements underlying chip-seal: Effect of asphalt-aggregate combinations and freeze-thaw cycles on chip-seal

(2019) Lingyun You et al.   CONSTRUCTION AND BUILDING MATERIALS

Effects of aggregate mineral surface anisotropy on asphalt-aggregate interfacial bonding using molecular dynamics (MD) simulation

(2019) L. Chu et al.   CONSTRUCTION AND BUILDING MATERIALS

Protein structure-based drug design: from docking to molecular dynamics

(2018) Paweł Śledź et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Insights into the interfacial strengthening mechanisms of calcium-silicate-hydrate/polymer nanocomposites

(2018) Yang Zhou et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Evaluating the adhesion properties of crude oil fractions on mineral aggregates at different temperatures through reactive molecular dynamics

(2018) Mehdi Shishehbor et al.   PETROLEUM SCIENCE AND TECHNOLOGY

Molecular dynamics study of oxidative aging effect on asphalt binder properties

(2017) Guangji Xu et al.   FUEL

Experimental study of a new modified waterproof asphalt concrete and its performance on bridge deck

(2017) Changfa Ai et al.   Road Materials and Pavement Design

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

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

Study of cohesion and adhesion properties of asphalt concrete with molecular dynamics simulation

(2016) Guangji Xu et al.   COMPUTATIONAL MATERIALS SCIENCE

Molecular dynamics study of interfacial mechanical behavior between asphalt binder and mineral aggregate

(2016) Guangji Xu et al.   CONSTRUCTION AND BUILDING MATERIALS

Use of molecular dynamics to investigate diffusion between virgin and aged asphalt binders

(2016) Yongjie Ding et al.   FUEL

ReaxFF and DFT study on the sulfur transformation mechanism during the oxidation process of lignite

(2016) Guang-Yue Li et al.   FUEL

Investigation on conditions of hydraulic fracturing for asphalt concrete used as impervious core in dams

(2015) Yingbo Zhang et al.   CONSTRUCTION AND BUILDING MATERIALS

Investigation of asphalt aging behaviour due to oxidation using molecular dynamics simulation

(2015) Jielin Pan et al.   MOLECULAR SIMULATION

A ReaxFF-based molecular dynamics study of the pyrolysis mechanism of polyimide

(2015) Xu Lu et al.   POLYMER DEGRADATION AND STABILITY

Laboratory study on the adhesive properties of ice to the asphalt pavement of highway

(2014) Han-Cheng Dan et al.   COLD REGIONS SCIENCE AND TECHNOLOGY

Multiscale test research on interfacial adhesion property of cold mix asphalt

(2014) Meng Guo et al.   CONSTRUCTION AND BUILDING MATERIALS

Experimental study into the fundamental understanding of blending between reclaimed asphalt binder and virgin bitumen using nanoindentation and nano-computed tomography

(2014) M. Mohajeri et al.   Road Materials and Pavement Design

Comparison of thermal and catalytic cracking of 1-heptene from ReaxFF reactive molecular dynamics simulations

(2013) Fidel Castro-Marcano et al.   COMBUSTION AND FLAME

Chemical compositions of improved model asphalt systems for molecular simulations

(2013) Derek D. Li et al.   FUEL

On the interfacial interaction between bituminous binders and mineral surfaces as present in asphalt mixtures

(2012) Hartmut R. Fischer et al.   APPLIED SURFACE SCIENCE

Oxygen Interactions with Silica Surfaces: Coupled Cluster and Density Functional Investigation and the Development of a New ReaxFF Potential

(2012) Anant D. Kulkarni et al.   Journal of Physical Chemistry C

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

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

Combustion of an Illinois No. 6 coal char simulated using an atomistic char representation and the ReaxFF reactive force field

(2011) Fidel Castro-Marcano et al.   COMBUSTION AND FLAME

Nanoscale modelling of mechanical properties of asphalt–aggregate interface under tensile loading

(2010) Yang Lu et al.   International Journal of Pavement Engineering

The influence of different minerals on the mechanical resistance of asphalt mixtures

(2009) Roberto Carlos Ribeiro et al.   JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING