scholarly journals Molecular Dynamic Investigations on the Adhesion Behaviors of Asphalt Mastic–Aggregate Interface

Materials ◽  
2020 ◽  
Vol 13 (22) ◽  
pp. 5061
Author(s):  
Wenyi Xu ◽  
Xin Qiu ◽  
Shanglin Xiao ◽  
Ganghua Hu ◽  
Feng Wang ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Molecular Dynamic ◽  
Interfacial Adhesion ◽  
Silica Particles ◽  
Work Of Adhesion ◽  
Electrostatic Energy ◽  
Adsorption Effect ◽  
Asphalt Mastic ◽  
Polar Components ◽  
Molecular Arrangement

The asphalt mastic–aggregate interface plays an essential role in determining the service performance of asphalt mixtures. The objective of this paper was to investigate the adhesion behaviors and mechanism between asphalt mastic and aggregate based on molecular dynamic (MD) simulations. First, the asphalt mastic model considering the actual mass ratio of filler to asphalt (F/A) condition was established and validated in terms of thermodynamic properties. Second, the molecular arrangement characteristics of polar components on the aggregate substrate were analyzed by radial distribution function (RDF), relative concentration (RC), and mean square displacement (MSD). Third, the interfacial adhesion ability between asphalt and aggregate was quantitively evaluated based on the work of adhesion. Finally, the coupling effect of moisture and temperature on interfacial adhesion behaviors was investigated to explore the adhesion failure characteristics of the asphalt–aggregate interface. The results demonstrate that the thermodynamic properties could be employed to validate the reliability of the asphalt mastic model. The self-aggregation degree of polar components in base asphalt could be significantly increased with the addition of silica particles, exhibiting a change of configuration from “parallel arrangement” into “stack distribution” due to the high polarity of silica particles. The polar components in asphalt mastic exhibit a more uniform distribution state and lower mobility capability than base asphalt owing to the adsorption effect of silica particles. Silica particles with amounts of residual charges could significantly increase the electrostatic energy of the asphalt mastic–aggregate interface, contributing to an improvement of the adhesion between asphalt mastic and aggregate. The increase of temperature enhances the work of adhesion of the asphalt mastic–aggregate interface, which is opposite to that of the base asphalt–aggregate interface. The asphalt mastic exhibits a greater sensitivity to interfacial moisture damage than base asphalt. The findings would provide insights into a better understanding on the micro adhesion mechanism of the asphalt mastic–aggregate interface.

Molecular Dynamic Simulation of Carbon Nanostructures Formation

2014 ◽  
Vol 1040 ◽  
pp. 92-96
Author(s):  
Denis A. Tatarnikov ◽  
Aleksey V. Godovykh
Keyword(s):  
Thermodynamic Properties ◽  
Molecular Dynamic Simulation ◽  
Molecular Dynamic ◽  
Dynamic Simulation ◽  
Carbon Nanostructures ◽  
Carbon Nanomaterials ◽  
Statistical Data ◽  
New Materials ◽  
Molecular Dynamic Simulation Study ◽  
Stable Structures

This paper is devoted to the study of stable structures of various carbon nanomaterials using molecular dynamic simulation, study of their properties and characteristics, as well as search for possible later use in nanoelectronics and nanomechanics. We develop programs for computation of the system of atoms at every step and visualization of that data, also we research of thermodynamic properties and conditions of formation of different carbon nanostructures, try to predict existence of new materials. Nowadays we have two separate programs: one for computation and one for visualization. We continue to collect statistical data, investigate behavior of the system under different conditions.

Three-Dimensional Mechanical Modeling of Magnet-Controlled Transfer Printing

2019 ◽  
Vol 11 (05) ◽  
pp. 1950042 ◽  
Author(s):  
Xiaofei Zhang ◽  
Changhong Linghu ◽  
Jizhou Song
Keyword(s):  
Adhesion Strength ◽  
Interfacial Adhesion ◽  
Scaling Law ◽  
Three Dimensional ◽  
Magnetic Pressure ◽  
Work Of Adhesion ◽  
Engineering Systems ◽  
Transfer Printing ◽  
Dimensional Parameters ◽  
Interfacial Adhesion Strength

The recently developed magnet-controlled transfer printing is valuable to develop advanced engineering systems due to its ability to tune the interfacial adhesion strength continuously and rapidly. A three-dimensional analytical model based on the energy method is developed for the magnet-controlled transfer printing. The predicted interfacial adhesion strengths agree well with experiments. A scaling law is established for the normalized interfacial adhesion strength, which depends on only four non-dimensional parameters: the normalized stamp size, the normalized stamp height, the normalized work of adhesion, and the normalized magnetic pressure. The influences of the non-dimensional parameters on the adhesion strength are fully investigated. This study provides a theory to guide the design of stamp and selection of the magnetic pressure to enable a successful magnet-controlled transfer printing.

scholarly journals Structure-Based Virtual Screening and Molecular Dynamic Simulation Studies to Identify Novel Cytochrome bc1 Inhibitors as Antimalarial Agents

2013 ◽  
Vol 2013 ◽  
pp. 1-9 ◽  
Author(s):  
Rahul P. Gangwal ◽  
Gaurao V. Dhoke ◽  
Mangesh V. Damre ◽  
Kanchan Khandelwal ◽  
Abhay T. Sangamwar
Keyword(s):  
Free Energy ◽  
Molecular Docking ◽  
Molecular Dynamic Simulation ◽  
Molecular Dynamic ◽  
Dynamic Simulation ◽  
Hydrophobic Interactions ◽  
Binding Free Energy ◽  
Van Der Waals Interactions ◽  
Electrostatic Energy ◽  
Hydrogen Bond Acceptor

Cytochrome bc1 (EC 1.10.2.2, bc1) is an essential component of the cellular respiratory chain, which catalyzes electron transfer from quinol to cytochrome c and concomitantly the translocation of protons across the membrane. It has been identified as a promising target in malaria parasites. The structure-based pharmacophore modelling and molecular dynamic simulation approach have been employed to identify novel inhibitors of cytochrome bc1. The best structure-based pharmacophore hypothesis (Hypo1) consists of one hydrogen bond acceptor (HBA), one general hydrophobic (HY), and two hydrophobic aromatic features (HYAr). Further, hydrogen interactions and hydrophobic interactions of known potent inhibitors with cytochrome bc1 were compared with Hypo1, which showed that the Hypo1 has good predictive ability. The validated Hypo1 was used to screen the chemical databases. The hits obtained were subsequently subjected to the molecular docking analysis to identify false-positive hits. Moreover, the molecular docking results were further validated by molecular dynamics simulations. Binding-free energy analysis using MM-GBSA method reveals that the van der Waals interactions and the electrostatic energy provide the basis for favorable absolute free energy of the complex. The five virtual hits were identified as possible candidates for the designing of potent cytochrome bc1 inhibitors.

Improvement of Interfacial Adhesion between Poly(3-hydroxybutyrate-co-3-hydroxyhexanoate) and Silica Particles

2020 ◽  
Vol 59 (30) ◽  
pp. 13595-13602 ◽  
Author(s):  
Toshiki Tamiya ◽  
Yu-I Hsu ◽  
Taka-Aki Asoh ◽  
Hiroshi Uyama
Keyword(s):  
Interfacial Adhesion ◽  
Silica Particles

Thermodynamic properties of small amorphous and crystalline Silica particles at low temperatures

1999 ◽  
Vol 8 (1) ◽  
pp. 19-30 ◽  
Author(s):  
A. Nittke ◽  
P. Esquinazi ◽  
H.-C. Semmelhack ◽  
A.L. Burin ◽  
A.Z. Patashinskii
Keyword(s):  
Thermodynamic Properties ◽  
Low Temperatures ◽  
Silica Particles ◽  
Crystalline Silica
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