XL
X. Liu
257 records found
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Pavement materials that could enhance the mechanical properties of open-graded porous asphalt mixtures in long-term service periods could offer a solution to produce long-life pavements, causing a reduction of interventions' needs, as well as the associated disruptions to road us
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Scymol
A python-based software package for initializing and running molecular dynamics simulations using LAMMPS
Scymol is a Python-based software package specifically designed to facilitate the setup and execution of molecular simulations in LAMMPS. It comes equipped with a user-friendly interface, which simplifies the process of initializing molecular systems and defining simulation param
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AA2UA
Converting all-atom models into their united atom coarse grained counterparts for use in LAMMPS
Atomistic simulations are crucial for understanding material properties at the molecular level but are limited by high computational costs, especially for large, complex systems like bituminous materials. Our team developed a Force-matched United Atom (UA) Coarse Graining (CG) fo
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This study employs strain-controlled oscillatory deformations in Molecular Dynamics (MD) simulations to evaluate the dynamic properties of all-atom molecular systems, specifically targeting the SARA fractions of bitumen. Twelve molecular systems representing these fractions were
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Elastomer/plastic compound-modified bitumen was created by adding reactive elastomeric terpolymer (RET) to plastic-modified bitumen, made of either high-density polyethylene (HDPE) or recycled polyethylene (RPE). The rheological properties of the modified bitumen were analyzed. T
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In order to explore the feasibility and efficacy of reed-fiber-modified bitumen (RFMB), three lengths and three dosages of reed fibers were selected to modify bitumen and bituminous mortar, while the physicochemical properties of RFMB and RFMB mortar were analyzed. In this work,
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This paper presents a United Atom (UA) force field for simulating hydrocarbon molecules in bituminous materials, integrating explicit hydrogens into beads with their parent atom. This method simplifies all-atom molecular models, significantly accelerating Molecular Dynamics (MD)
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Bitumen fatigue resistance is critical to determine the overall fatigue performance and service life of asphalt pavements. However, the mechanisms responsible for fatigue damage of bitumen have previously not been well understood. Molecular dynamics (MD) simulation has recently e
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SMI2PDB
A self-contained Python tool to generate atomistic systems of organic molecules using their SMILES notations
The advent of computational techniques, particularly atomistic simulations, has lessened the dependency on physical experiments in various scientific fields. Yet, the preparation complexity for simulations using platforms like LAMMPS and GROMACS persists. We introduce SMI2PDB, a
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This study enhances the molecular analysis of bitumen by transitioning from traditional chemical descriptors, such as SARA (Saturates, Aromatics, Resins, and Asphaltenes) fractions and elemental compositions, to specific force field atom types in Molecular Dynamics (MD) models. T
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PDB2DAT
Automating LAMMPS data file generation from PDB molecular systems using Python, Rdkit, and Pysimm
Pdb2dat, developed in Python, is an open-source, self-contained utility that facilitates the conversion of PDB files into LAMMPS data files, catering to the need of initializing atomistic simulation from initial atomic configurations. It extracts molecular details from PDB files,
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The low-temperature relaxation and fatigue cracking performance are two essential aspects in estimating the rejuvenation efficiency of recycling agents (RAs). This study aims to fundamentally investigate the effects of recycling agent type/dosage and aging degree of bitumen on th
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Developed by Delft University of Technology, the tri-component polyurethane modified cold binder (PMCB) displays impressive durability and strength in asphalt mixtures, showing promise as a reliable binder for cold in-place recycling. However, when applying PMCB for rapid, in-sit
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An asphalt joint is formed when a fresh mix is laid and compacted next to an existing layer, brings about temperature difference during compaction, and therefore requires extra care in quality control and expose to higher cracking risks. Self-healing asphalt aims to stimulate the
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This study explores the use of chemical descriptors derived from force field atom types to predict Fickian diffusion coefficients of rejuvenators in bitumen, utilizing machine learning models trained on data from 240 non-equilibrium molecular dynamics simulations. The simulations
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This study implements molecular dynamics (MD) simulations to explore the atomic-level energy properties of rejuvenated bitumen, considering the influence of different recycling agent (RA) types, dosages and aging levels of bitumen. Moreover, the potential correlations between ene
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This research aims to evaluate the potential environmental impact of epoxy-modified asphalt used as a pavement material for roadways in the Netherlands and identify what determines the environmental performance of the epoxy asphalt technology through life cycle assessment. Result
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High-Content SBS Polymer Modified Asphalt Mixtures (HCPMA) combined with fibers have gained popularity in porous pavement construction due to their superior performance. Although the aging behavior of HCPMA has been extensively studied, the impact of fibers on performance and agi
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Epoxy-asphalt (EA) attracted the attention of road authorities in many countries as a solution for open-graded porous surface layers with enhanced durability and longevity. This research presents an experimental programme to assess the durability of epoxy-modified open-graded por
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The film thickness of asphalt mixtures is critical for determining their performance and aging durability. However, understanding of the appropriate film thickness and its influence on performance and aging behavior for high-content polymer-modified asphalt (HCPMA) mixtures is st
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