scholarly journals The Amphoteric and Hydrophilic Properties of Cartilage Surface in Mammalian Joints: Interfacial Tension and Molecular Dynamics Simulation Studies

Molecules ◽  
2019 ◽  
Vol 24 (12) ◽  
pp. 2248 ◽  
Author(s):  
Katarzyna Janicka ◽  
Piotr Beldowski ◽  
Tomasz Majewski ◽  
Wieslaw Urbaniak ◽  
Aneta D. Petelska

In this paper, we explain the amphoteric character of the cartilage surface by studying a lipid bilayer model built from phospholipids. We examined the interfacial tension values and molecular dynamics simulation in solutions of varying pH. The effects of negative and positive charge density (or fixed charges) on the (cartilage/cartilage) friction coefficient were investigated. In physiological (or synovial) fluid, after the isoelectric point (pI), the curve of interfacial tension decreases rapidly as it reaches pH 7.4 and then approaches a constant value at higher pH. It was shown that the curve of the interfacial tension curve exhibits a maximum value at the isoelectric point with a Gaussian shape feature. The phospholipid bilayers facilitate an almost frictionless contact in the joint. Moreover, the slippage of the bilayer and the short-range repulsion between the surfaces of the negatively charged cartilage surfaces are the main determinants of the low frictional properties of the joint.

2021 ◽  
Vol 874 ◽  
pp. 13-19
Author(s):  
Mia Ledyastuti ◽  
Joseph Jason ◽  
Reza Aditama

Interfacial tension is an important parameter in enhanced oil recovery (EOR). The interaction between water and oil phase is a determinant factor of the interfacial tension. The interfacial tension changes if another component is added to the water-oil system. This study investigates the effect of adding nanocellulose to the water-oil system. To determine the molecular interactions that occur, a molecular dynamics simulation was carried out using the GROMACS-2018 software. The simulation shows that addition of nanocellulose slightly decreases the water-oil interface tension. Further, based on the density profile, nanocellulose may act as an emulsifier due to its geometric position in the water-oil interface. This is similar to asphaltene, which is a natural emulsifier in crude oil. The nanocellulose performs better in the presence of 1% NaCl as compared to pure water.


2013 ◽  
Vol 726-731 ◽  
pp. 772-775
Author(s):  
Ying Xue Ji ◽  
Feng He Wang ◽  
Fan Zhang ◽  
Xue Dong Gong

Using molecular dynamics simulation (MDS) technology, the study simulates the diffusion of Ribavirin in water solution under different concentrations, and the diffusion coefficients have been calculated from the slopes of mean square displacement (MSD)-t curves. Both the normal diffusion time and the diffusion coefficient increased with increasing concentration of Ribavirin. It was found that the strong interactions were formed between the O1(Ribavirin) and H(H2O) pairs, and the higher the concentration of Ribavirin was, the stronger the interactions would be. Only the system of 10 Ribavirin /556 H2O appeared hydrogen bonds between O2(Ribavirin) and H (H2O) pairs, and O3(Ribavirin)-H (H2O) of all systems appeared the Coulomb and Van der Waals interaction. The interaction of O(H2O) and O(H2O) pairs were mainly caused by the short range repulsion.


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