scholarly journals Molecular Dynamics Simulation to Investigate the Interaction of Asphaltene and Oxide in Aggregate

2016 ◽  
Vol 2016 ◽  
pp. 1-10 ◽  
Author(s):  
Rui Li ◽  
Hui Du ◽  
Zepeng Fan ◽  
Jianzhong Pei
Keyword(s):  
Molecular Dynamics ◽  
Interfacial Energy ◽  
Md Simulation ◽  
Asphalt Mixture ◽  
Oxide System ◽  
Dynamics Simulation ◽  
Base Property ◽  
Different Temperatures ◽  
Better Than ◽  
Acid Base Property

The asphalt-aggregate interface interaction (AAI) plays a significant role in the overall performances of asphalt mixture, which is caused due to the complicated physicochemical processes and is influenced by various factors, including the acid-base property of aggregates. In order to analyze the effects of the chemical constitution of aggregate on the AAI, the average structure C65H74N2S2is selected to represent the asphaltene in asphalt and magnesium oxide (MgO), calcium oxide (CaO), aluminium sesquioxide (Al2O3), and silicon dioxide (SiO2) are selected to represent the major oxides in aggregate. The molecular models are established for asphaltene and the four oxides, respectively, and the molecular dynamics (MD) simulation was conducted for the four kinds of asphaltene-oxide system at different temperatures. The interfacial energy in MD simulation is calculated to evaluate the AAI, and higher value means better interaction. The results show that interfacial energy between asphaltene and oxide reaches the maximum value at 25°C and 80°C and the minimum value at 40°C. In addition, the interfacial energy between asphaltene and MgO was found to be the greatest, followed by CaO, Al2O3, and SiO2, which demonstrates that the AAI between asphalt and alkaline aggregates is better than acidic aggregates.

MOLECULAR DYNAMICS STUDY OF ADSORPTION OF FLUORIC POLYMERS ON TATB SURFACE

2007 ◽  
Vol 06 (01) ◽  
pp. 157-163
Author(s):  
JIAN LIU ◽  
FUDE NIE ◽  
JINSHAN LI ◽  
XIAOPING ZHAO ◽  
TIENING HE
Keyword(s):  
Molecular Dynamics ◽  
Md Simulation ◽  
Adsorption Process ◽  
Surface Adsorption ◽  
Degree Of Polymerization ◽  
Dynamics Simulation ◽  
Bond Rotation ◽  
Conformation Changes ◽  
Simulation Time ◽  
Better Than

Molecular dynamics simulation has been applied to study the adsorption process of PVDF/PCTFE copolymers on TATB (001) surfaces. The copolymers were formed by linking PVDF and PCTFE in 1:1 proportion as ABABAB pattern with the degree of polymerization N ranging from 10 to 200. The equilibrium time of each chain is several hundred picoseconds, and the adsorption energy E a increases with the distance H between the chain and the increased surface. Adsorption process occurs when H is below 10 Å, and E a tends to be zero as H becomes greater than 10 Å. Polymer's adsorbability is related to the length of the chain, and a longer chain is better than a short one. A short chain has more train conformation monomers than a long chain. Chain conformation changes greatly during the first hundred ps, and stabilizes after 150 ps. Monomers close to the TATB surface are easy to approach the surface, and the units far from the surface will approach the surface by chain torsion and bond rotation. The ratio of the number of train conformation monomers to the degree of polymerization N t /N increases with the increasing MD simulation time.

scholarly journals Mechanical Property and Analysis of Asphalt Components Based on Molecular Dynamics Simulation

2017 ◽  
Vol 2017 ◽  
pp. 1-9
Author(s):  
Rui Li ◽  
Qiqi Guo ◽  
Hui Du ◽  
Jianzhong Pei
Keyword(s):  
Molecular Dynamics ◽  
Md Simulation ◽  
Asphalt Mixture ◽  
Young Modulus ◽  
Maximum Modulus ◽  
Dynamics Simulation ◽  
Molecular Models ◽  
Chemical Constitution ◽  
Saturated Phenol ◽  
Aggregate System

The asphalt-aggregate interface interaction plays a significant role in the overall performances of asphalt mixture. In order to analyze the chemical constitution of asphalt effects on the asphalt-aggregate interaction, the average structure C64H52S2 is selected to represent the asphalt, and the colloid, saturated phenol, and asphaltene are selected to represent the major constitutions in asphalt. The molecular models are established for the three compositions, respectively, and the Molecular Dynamics (MD) simulation was conducted for the three kinds of asphaltene-aggregate system at different presses. Comparing the E value of Young modulus of these three polymers, the maximum modulus value of asphaltene was 2.80 GPa, the modulus value of colloid was secondary, and the minimum modulus of saturated phenol was 0.52 GPa. This result corresponds to conventional understanding.

Study on the Stress Relaxation of Polychloroprene Rubber by Molecular Dynamics Simulation at Different Temperature

2012 ◽  
Vol 532-533 ◽  
pp. 311-315 ◽  
Author(s):  
Yue Kai Gao ◽  
Xue Jia Ding ◽  
Tao Hu ◽  
Yi Li ◽  
Si Zhu Wu
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Stress Relaxation ◽  
Md Simulation ◽  
Dynamics Simulation ◽  
Gyration Radius ◽  
Radius Of Gyration ◽  
Mean Square ◽  
Relaxation Experiment ◽  
Different Temperatures

In this study, molecular dynamics (MD) simulation has been employed to investigate the distribution function of gyration radius under different temperatures. The structure of chloroprene rubber (CR) was constructed and the circles of energy minimization were applied. The fitting functions of normal stress with time under different pressures were obtained. Compression stress relaxation experiment of different temperatures was also conducted. Comparing with the coefficient of stress relaxation from the experiment, it was found that the theoretical stress relaxation results were similar to the experimental data. The results indicated that the mean-square radius of gyration decreased with reduction of temperature, which corresponded to the typical viscoelasticity stress relaxation behaviors of polymers. It is confirmed that the variation of mean-square radius can be used to quantitatively describe the stress relaxation of rubber system and a good agreement between the theoretical curves with the experimental data can be obtained from MD simulation.

scholarly journals Molecular dynamics simulation of sI methane hydrate under compression and tension

2020 ◽  
Vol 18 (1) ◽  
pp. 69-76
Author(s):  
Qiang Wang ◽  
Qizhong Tang ◽  
Sen Tian
Keyword(s):  
Molecular Dynamics ◽  
Methane Hydrate ◽  
Fracture Process ◽  
Md Simulation ◽  
Maximum Stress ◽  
Dynamics Simulation ◽  
Tensile Fracture ◽  
Maximum Compressive Stress ◽  
Motion State ◽  
Stress States

AbstractMolecular dynamics (MD) analysis of methane hydrate is important for the application of methane hydrate technology. This study investigated the microstructure changes of sI methane hydrate and the laws of stress–strain evolution under the condition of compression and tension by using MD simulation. This study further explored the mechanical property and stability of sI methane hydrate under different stress states. Results showed that tensile and compressive failures produced an obvious size effect under a certain condition. At low temperature and high pressure, most of the clathrate hydrate maintained a stable structure in the tensile fracture process, during which only a small amount of unstable methane broke the structure, thereby, presenting a free-motion state. The methane hydrate cracked when the system reached the maximum stress in the loading process, in which the maximum compressive stress is larger than the tensile stress under the same experimental condition. This study provides a basis for understanding the microscopic stress characteristics of methane hydrate.

Magnetized property effect of a non-aqueous solvent upon complex formation between kryptofix 22DD with lanthanum(iii) cation: experimental aspects and molecular dynamics simulation

RSC Advances ◽  
2016 ◽  
Vol 6 (11) ◽  
pp. 9096-9105 ◽  
Author(s):  
Gholam Hossien Rounaghi ◽  
Mostafa Gholizadeh ◽  
Fatemeh Moosavi ◽  
Iman Razavipanah ◽  
Hossein Azizi-Toupkanloo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Correlation Function ◽  
Molecular Dynamics Simulation ◽  
Pair Correlation ◽  
Molar Conductance ◽  
Methanol Solution ◽  
Dynamics Simulation ◽  
Aqueous Solvent ◽  
Different Temperatures ◽  
Kryptofix 22Dd

The variation of molar conductance versus mole ratio for (kryptofix 22DD·La)3+ complex in methanol solution at different temperatures is in accordance with the variation of pair correlation function of oxygen atoms.

Self-diffusion of lignite/water under different temperatures and pressure: A molecular dynamics study

2016 ◽  
Vol 30 (01) ◽  
pp. 1550253 ◽  
Author(s):  
Xinjian Liu ◽  
Yu Jin ◽  
Congliang Huang ◽  
Jingfeng He ◽  
Zhonghao Rao ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Water System ◽  
Simulation Method ◽  
The Self ◽  
Dynamics Simulation ◽  
Low Rank ◽  
Self Diffusion ◽  
Change Mechanism ◽  
Different Temperatures ◽  
Temperature And Pressure

Temperature and pressure have direct and remarkable implications for drying and dewatering effect of low rank coals such as lignite. To understand the microenergy change mechanism of lignite, the molecular dynamics simulation method was performed to study the self-diffusion of lignite/water under different temperatures and pressure. The results showed that high temperature and high pressure can promote the diffusion of lignite/water system, which facilitates the drying and dewatering of lignite. The volume and density of lignite/water system will increase and decrease with temperature increasing, respectively. Though the pressure within simulation range can make lignite density increase, the increasing pressure showed a weak impact on variation of density.

Molecular Dynamics Simulation of AFM-Based Nanomachining Processes

2011 ◽  
Author(s):  
Rapeepan Promyoo ◽  
Hazim El-Mounayri ◽  
Kody Varahramyan ◽  
Ashlie Martini
Keyword(s):  
Molecular Dynamics ◽  
Friction Coefficient ◽  
Md Simulation ◽  
Computational Models ◽  
Dynamics Simulation ◽  
Radius Of Curvature ◽  
Force Microscopy ◽  
Indentation Force ◽  
Atomic Force ◽  
Development And Validation

Recently, atomic force microscopy (AFM) has been widely used for nanomachining and fabrication of micro/ nanodevices. This paper describes the development and validation of computational models for AFM-based nanomachining (nanoindentation and nanoscratching). The Molecular Dynamics (MD) technique is used to model and simulate mechanical indentation and scratching at the nanoscale in the case of gold and silicon. The simulation allows for the prediction of indentation forces and the friction force at the interface between an indenter and a substrate. The effects of tip curvature and speed on indentation force and friction coefficient are investigated. The material deformation and indentation geometry are extracted based on the final locations of atoms, which are displaced by the rigid tool. In addition to modeling, an AFM was used to conduct actual indentation at the nanoscale, and provide measurements to validate the predictions from the MD simulation. The AFM provides resolution on nanometer (lateral) and angstrom (vertical) scales. A three-sided pyramid indenter (with a radius of curvature ∼ 50 nm) is raster scanned on top of the surface and in contact with it. It can be observed from the MD simulation results that the indentation force increases as the depth of indentation increases, but decreases as the scratching speed increases. On the other hand, the friction coefficient is found to be independent of scratching speed.

Molecular dynamics simulation of homogeneous nucleation of supersaturated potassium chloride (KCl) in aqueous solutions

CrystEngComm ◽  
2019 ◽  
Vol 21 (48) ◽  
pp. 7507-7518 ◽  
Author(s):  
Soroush Ahmadi ◽  
Yuanyi Wu ◽  
Sohrab Rohani
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulation ◽  
Aqueous Solutions ◽  
Potassium Chloride ◽  
Homogeneous Nucleation ◽  
Md Simulation ◽  
Crystal Nucleation ◽  
Dynamics Simulation

Molecular dynamics (MD) simulation is used to investigate the mechanism of crystal nucleation of potassium chloride (KCl) in a supersaturated aqueous solution at 293 K and 1 atm.

scholarly journals Material Analysis and Molecular Dynamics Simulation for Cavitation Erosion and Corrosion Suppression in Water Hydraulic Valves

Materials ◽  
2020 ◽  
Vol 13 (2) ◽  
pp. 453 ◽  
Author(s):  
Masoud Kamoleka Mlela ◽  
He Xu ◽  
Feng Sun ◽  
Haihang Wang ◽  
Gabriel Donald Madenge
Keyword(s):  
Molecular Dynamics ◽  
Md Simulation ◽  
Essential Role ◽  
Corrosion Inhibitors ◽  
Cavitation Erosion ◽  
Dynamics Simulation ◽  
Preference Ranking ◽  
Water Hydraulics ◽  
The Impact ◽  
Hydraulic Valves

In the milestone of straggling to make water hydraulics more advantageous, the choice of coating polymer for water hydraulics valves plays an essential role in alleviating the impact of cavitation erosion and corrosion, and this is a critical task for designers. Fulfilling the appropriate selection, we conflicted properties that are vital for erosion and corrosion inhibitors, as well as the tribology in the sense of coefficient of friction. This article aimed to choose the best alternative polymer for coating on the selected substrate, that is, Cr2O3, Al2O3, Ti2O3. By applying PROMETHEE (Preference Ranking Organization Method for Enrichment Evaluations), the best polymer obtained with an analyzed performance attribute is Polytetrafluoroethylene (PTFE) that comes up with higher outranking (0.5932052). A Molecular Dynamics (MD) simulation was conducted to identify the stronger bonding with the regards of the better cleave plane between Polytetrafluoroethylene (PTFE) and the selected substrate. Polytetrafluoroethylene (PTFE)/Al2O3 cleaved in (010) plane was observed to be the strongest bond in terms of binding energy (3188 kJ/mol) suitable for further studies.

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