scholarly journals Investigation of the Effects of Adsorbed Water on Adhesion Energy and Nanostructure of Asphalt and Aggregate Surfaces Based on Molecular Dynamics Simulation

Polymers ◽  
2020 ◽  
Vol 12 (10) ◽  
pp. 2339 ◽  
Author(s):  
Wentian Cui ◽  
Wenke Huang ◽  
Bei Hu ◽  
Jiawen Xie ◽  
Zhicheng Xiao ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Relative Concentration ◽  
Asphalt Mixture ◽  
Free Water ◽  
Adsorbed Water ◽  
Adhesion Energy ◽  
Atomic Scale ◽  
Dynamics Simulation ◽  
Damage Resistance ◽  
Water Damage

The purpose of this study was to investigate the effect of aggregate surface adsorbed water on the adhesive capacity and nanostructure of asphalt-aggregate interfaces at the atomic scale. Molecular dynamics (MD) simulation was performed to measure and analyze the molecular interactions of asphalt binder with calcite and silica. Radial distribution function (RDF) and relative concentration (RC) were applied to characterizing the concentrations and distributions of asphalt components on aggregate surfaces. In addition, debonding energy and adhesion energy were employed to calculate the variations of interface adhesion energy of the asphalt-aggregate system under different conditions. The obtained results illustrated that the water molecules adsorbed onto the surface of weakly alkaline aggregates inhibited the concentration and distribution of asphalt components near the aggregate surface, decreased adhesion energy between asphalt and aggregates, and changed asphalt nanostructure. Especially, when external free water intruded into the interface of the asphalt-calcite system, the adsorbed water interacted with free water and seriously declined the water damage resistance of the asphalt mixture with limestone as an aggregate and decreased the durability of the mixtures. The water adsorbed onto the surface of the acid aggregate negatively affected the asphalt-silica interface system and slightly reduced the water damage resistance of the asphalt mixture.

scholarly journals The Effect of Moisture on the Adhesion Energy and Nanostructure of Asphalt-Aggregate Interface System Using Molecular Dynamics Simulation

Molecules ◽  
2020 ◽  
Vol 25 (18) ◽  
pp. 4165
Author(s):  
Wentian Cui ◽  
Wenke Huang ◽  
Zhicheng Xiao ◽  
Jiawen Xie ◽  
Bei Hu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Hyperspectral Image ◽  
Relative Concentration ◽  
Asphalt Mixture ◽  
Md Simulations ◽  
Interface Energy ◽  
Dynamics Simulation ◽  
Surface Adhesion ◽  
Aggregation State ◽  
Image Technique

In this work, the influences of moisture intruded into the asphalt-aggregate interface have been investigated at the atomistic scale. The molecular interactions of asphalt with limestone and granite were studied using molecular dynamics (MD) simulations and the mineral surface components of limestone and granite were detected using the hyperspectral image technique. Relative concentration and radial distribution function (RDF) were employed for the characterization of asphalt component aggregations on aggregates surface. Adhesion work and debonding energy were also evaluated to investigate interface energy variations in asphalt-aggregate systems. MD results showed that the presence of interfacial moisture modified asphalt nanostructure and affected the aggregation state and distribution characteristics of asphalt components near aggregate surface. The study also demonstrated that the external moisture that intruded into the interface of the asphalt-aggregate system can decrease the concentration distribution of the asphalt components with powerful polarity on aggregate surface, reduce the adhesion works of the asphalt-aggregate interface, and decline the water damage resistance of asphalt mixture.

scholarly journals Comparative Studies on Water Self-Diffusivity Confined in Graphene Nanogap: Molecular Dynamics Simulation

2016 ◽  
Author(s):  
Mohammad Moulod ◽  
Gisuk Hwang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Surface Energy ◽  
Water Transport ◽  
Surface Interactions ◽  
Bulk Water ◽  
Water Desalination ◽  
Atomic Scale ◽  
Dynamics Simulation ◽  
Interatomic Potentials

Fundamental understanding of the water in graphene is crucial to optimally design and operate the sustainable energy, water desalination, and bio-medical systems. A numerous atomic-scale studies have been reported, primarily articulating the surface interactions (interatomic potentials) between the water and graphene. However, a systematic comparative study among the various interatomic potentials is rare, especially for the water transport confined in the graphene nanostructure. In this study, the effects of different interatomic potentials and gap sizes on water self-diffusivity are investigated using the molecular dynamics simulation at T = 300 K. The water is confined in the rigid graphene nanogap with the various gap sizes Lz = 0.7 to 4.17 nm, using SPC/E and TIP3P water models. The water self-diffusivity is calculated using the mean squared displacement approach. It is found that the water self-diffusivity in the confined region is lower than that of the bulk water, and it decreases as the gap size decreases and the surface energy increases. Also, the water self-diffusivity nearly linearly decreases with the increasing surface energy to reach the bulk water self-diffusivity at zero surface energy. The obtained results provide a roadmap to fundamentally understand the water transport properties in the graphene geometries and surface interactions.

Multiscale Investigation of Thickness Dependent Melting Thresholds of Nickel Film Under Femtosecond Laser Heating

2018 ◽  
Author(s):  
Pengfei Ji ◽  
Mengzhe He ◽  
Yiming Rong ◽  
Yuwen Zhang ◽  
Yong Tang
Keyword(s):  
Molecular Dynamics ◽  
Femtosecond Laser ◽  
Multiscale Simulation ◽  
Nickel Film ◽  
Atomic Scale ◽  
Dynamics Simulation ◽  
Model Description ◽  
Temperature Model ◽  
Laser Material Processing ◽  
Two Temperature

A multiscale modeling that integrates electronic scale ab initio quantum mechanical calculation, atomic scale molecular dynamics simulation, and continuum scale two-temperature model description of the femtosecond laser processing of nickel film at different thicknesses is carried out in this paper. The electron thermophysical parameters (heat capacity, thermal conductivity, and electron-phonon coupling factor) are calculated from first principles modeling, which are further substituted into molecular dynamics and two-temperature model coupled energy equations of electrons and phonons. The melting thresholds for nickel films of different thicknesses are determined from multiscale simulation. Excellent agreement between results from simulation and experiment is achieved, which demonstrates the validity of modeled multiscale framework and its promising potential to predict more complicate cases of femtosecond laser material processing. When it comes to process nickel film via femtosecond laser, the quantitatively calculated maximum thermal diffusion length provides helpful information on choosing the film thickness.

scholarly journals Atomic-Scale Mechanism Investigation of Mass Transfer in Laser Fabrication Process of Ti-Al Alloy via Molecular Dynamics Simulation

Metals ◽  
2020 ◽  
Vol 10 (12) ◽  
pp. 1660
Author(s):  
Ziqi Cui ◽  
Xianglin Zhou ◽  
Qingbo Meng
Keyword(s):  
Molecular Dynamics ◽  
Mass Transfer ◽  
Diffusion Coefficient ◽  
Particle System ◽  
Fabrication Process ◽  
Atomic Scale ◽  
Dynamics Simulation ◽  
Al Alloy ◽  
Laser Fabrication ◽  
Solute Atoms

This article deals with a Ti-Al alloy system. Molecular dynamics simulation was used to simulate and explore the mass transfer behavior during the laser fabrication process at atomic scale. The research goal is to investigate the mass transfer mechanism at atomic scale and the movement of solute atoms during the laser fabrication process. The mean square displacement (MSD), radial distribution function (RDF), atomic number density, and atomic displacement vector were calculated to characterize it. The results show that the TiAl alloy is completely melted when heated up to 2400 K, and increasing the temperature past 2400 K has little effect on mass transfer. As the heating time increases, the diffusion coefficient gradually decreases, the diffusion weakens, and the mass transfer process gradually stabilizes. In Ti-Al binary alloys, the diffusion coefficients of different solute atoms are related to the atomic fraction. During the melting process, the alloy particle system has a greater diffusion coefficient than the elemental particle system.

scholarly journals Molecular Dynamics Simulation on the Influences of Nanostructure Shape, Interfacial Adhesion Energy, and Mold Insert Material on the Demolding Process of Micro-Injection Molding

Polymers ◽  
2019 ◽  
Vol 11 (10) ◽  
pp. 1573 ◽  
Author(s):  
Jin Yang ◽  
Can Weng ◽  
Jun Lai ◽  
Tao Ding ◽  
Hao Wang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Injection Molding ◽  
Interfacial Adhesion ◽  
Mold Insert ◽  
Adhesion Energy ◽  
Dynamics Simulation ◽  
Micro Injection Molding ◽  
Interfacial Adhesion Energy

In micro-injection molding, the interaction between the polymer and the mold insert has an important effect on demolding quality of nanostructure. An all-atom molecular dynamics simulation method was performed to study the effect of nanostructure shape, interfacial adhesion energy, and mold insert material on demolding quality of nanostructures. The deformation behaviors of nanostructures were analyzed by calculating the non-bonded interaction energies, the density distributions, the radii of gyration, the potential energies, and the snapshots of the demolding stage. The nanostructure shape had a direct impact on demolding quality. When the contact areas were the same, the nanostructure shape did not affect the non-bonded interaction energy at PP-Ni interface. During the demolding process, the radii of gyration of molecular chains were greatly increased, and the overall density was decreased significantly. After assuming that the mold insert surface was coated with an anti-stick coating, the surface burrs, the necking, and the stretching of nanostructures were significantly reduced after demolding. The deformation of nanostructures in the Ni and Cu mold inserts were more serious than that of the Al2O3 and Si mold inserts. In general, this study would provide theoretical guidance for the design of nanostructure shape and the selection of mold insert material.

Magnetorheological finishing of silicon for nanometric surface generation: An experimental and simulation study

2018 ◽  
Vol 29 (11) ◽  
pp. 2456-2464 ◽  
Author(s):  
Neha Khatri ◽  
Suman Tewary ◽  
Xavier J Manoj ◽  
Harry Garg ◽  
Vinod Karar
Keyword(s):  
Molecular Dynamics ◽  
Surface Roughness ◽  
Surface Quality ◽  
Surface Finish ◽  
Atomic Scale ◽  
Dynamics Simulation ◽  
Surface Generation ◽  
Magnetorheological Finishing ◽  
X Ray ◽  
Finishing Process

Silicon mirrors are essential for guiding the X-ray beam and focusing it to a specific location. These mirrors using total internal reflection require super smooth surface finish due to small wavelength of X-ray. Magnetorheological finishing is a computer-controlled technique used in the production of high-quality optical lenses. This process utilizes polishing slurries based on magnetorheological fluids, whose viscosity changes with the change in magnetic field. In this work, polishing potential of silicon mirrors by magnetorheological finishing process is examined to achieve nanometric surface finish for X-ray applications. The individual effect of parameters such as magnetizing current, working gap, rotational speed on surface roughness is investigated, and optimized parameters are identified. To investigate the physical essence underlying magnetorheological finishing process, the molecular dynamics simulations are used. Molecular dynamics simulation is used to study the atomic-scale removal mechanism of single-crystalline silicon in magnetorheological finishing process and attention is paid to study the effect of gap between the tool and the workpiece on surface quality. The outcome is promising and the final surface roughness achieved is as low as 6.4 nm. The surface quality is analyzed in terms of arithmetic roughness, power spectral density, and image analysis of scanning electron microscopy for uniform evaluation.

A review on the molecular dynamics simulation of machining at the atomic scale

2001 ◽  
Vol 215 (12) ◽  
pp. 1639-1672 ◽  
Author(s):  
R Komanduri ◽  
L M Raff
Keyword(s):  
Molecular Dynamics ◽  
Md Simulation ◽  
Atomic Scale ◽  
Dynamics Simulation ◽  
Burr Formation ◽  
Depth Of Cut ◽  
Second Phase ◽  
Nanometric Cutting ◽  
Subsurface Deformation ◽  
Work Material

Molecular dynamics (MD) simulation, like other simulation techniques, such as the finite difference method (FDM), or the finite element method (FEM) can play a significant role in addressing a number of machining problems at the atomic scale. It may be noted that atomic simulations are providing new data and exciting insights into various manufacturing processes and tribological phenomenon that cannot be obtained readily in any other way—theory, or experiment. In this paper, the principles of MD simulation, relative advantages and current limitations, and its application to a range of machining problems are reviewed. Machining problems addressed include: (a) the mechanics of nanometric cutting of non-ferrous materials, such as copper and aluminium; (b) the mechanics of nanometric cutting of semiconductor materials, such as silicon and germanium; (c) the effect of various process parameters, including rake angle, edge radius and depth of cut on cutting and thrust forces, specific force ratio, energy, and subsurface deformation of the machined surface; the objective is the development of a process that is more efficient and effective in minimizing the surface or subsurface damage; (d) modelling of the exit failures in various work materials which cause burr formation in machining; (e) simulation of work materials with known defect structure, such as voids, grain boundaries, second phase particles; shape, size and density of these defects can be varied using MD simulation as well as statistical mechanical or Monte Carlo approaches; (f) nanometric cutting of nanostructures; (g) investigation of the nanometric cutting of work materials of known crystallographic orientation; (h) relative hardness of the tool material with respect to the work material in cutting; a range of hardness values from the tool being softer than the work material to the tool being several times harder than the work material is considered; and (i) the tool wear in nanometric cutting of iron with a diamond tool. The nature of deformation in the work material ahead of the tool, subsurface deformation, nature of variation of the forces and their ratio, and specific energy with cutting conditions are investigated by this method.

Effect of Anti-Rut Agents on Properties of Asphalt Mixture

2014 ◽  
Vol 599 ◽  
pp. 110-114 ◽  
Author(s):  
Yan Hua Wang ◽  
Kuang Yi Liu ◽  
Hai Xia Zhang ◽  
Shan Li
Keyword(s):  
High Temperature ◽  
Fatigue Life ◽  
Low Temperature ◽  
Asphalt Mixture ◽  
Temperature Stability ◽  
High Temperature Stability ◽  
Damage Resistance ◽  
Damage Stability ◽  
Low Temperature Cracking ◽  
Water Damage

Anti-rut agent, named RPS-3000,was added into AC-25 asphalt mixture and its effects on high temperature stability, low temperature cracking resistance, water damage resistance and fatigue life were investigated in this paper. Results showed that the high temperature stability and low temperature crack resistance of the asphalt mixture improved significantly, the water damage stability increase slightly due to the introduction of anti-rut agents. Besides, the result of fatigue life test presented that excess amount of anti-rut agent may lead a deterioration of fatigue life. Keywords: Anti-rut agent; High temperature stability; Asphalt mixture

Molecular Dynamics Simulation of a Rigid Sphere Indenting a Copper Substrate

2012 ◽  
Author(s):  
Ding Jia ◽  
Longqiu Li ◽  
Andrey Ovcharenko ◽  
Wenping Song ◽  
Guangyu Zhang
Keyword(s):  
Molecular Dynamics ◽  
Md Simulation ◽  
Copper Substrate ◽  
Three Dimensional ◽  
Atomic Scale ◽  
Dynamics Simulation ◽  
Rigid Sphere ◽  
Displacement Curve ◽  
Loading And Unloading ◽  
Force Displacement

Three-dimensional molecular dynamics (MD) simulation is used to study the atomic-scale indentation process of a spherical diamond tip in contact with a copper substrate. In the indentation simulations, the force-displacement curve is obtained and compared with a modified elastic solution of Hertz. The contact area under different indentation depths is also investigated. The force-displacement curve under different maximum indentation depths is obtained to investigate elastic-plastic deformation during the loading and unloading processes.

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