Effect of Nanocellulose on Water-Oil Interfacial Tension

2021 ◽  
Vol 874 ◽  
pp. 13-19
Author(s):  
Mia Ledyastuti ◽  
Joseph Jason ◽  
Reza Aditama
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Interfacial Tension ◽  
Density Profile ◽  
Oil Recovery ◽  
Pure Water ◽  
Dynamics Simulation ◽  
Interface Tension ◽  
Determinant Factor ◽  
Natural Emulsifier

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.

Microemulsion Effects on Oil Recovery from Kerogen Using Molecular Dynamics Simulation

2018 ◽  
Author(s):  
Khoa Bui ◽  
I. Yucel Akkutlu ◽  
Andrei S. Zelenev ◽  
W. A. Hill ◽  
Christian Griman ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Oil Recovery ◽  
Dynamics Simulation

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
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Interfacial Tension ◽  
Isoelectric Point ◽  
Dynamics Simulation ◽  
Cartilage Surface ◽  
Gaussian Shape ◽  
Fixed Charges ◽  
Short Range Repulsion ◽  
Main Determinants

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.

MOLECULAR DYNAMICS SIMULATION ON THE STRUCTURE AND DYNAMICS OF WATER IN THE 1-BUTYL-3-METHYLIMIDAZOLIUM TETRAFLUOROBORATE/WATER MIXTURE

2010 ◽  
Vol 09 (03) ◽  
pp. 573-584 ◽  
Author(s):  
GUOCAI TIAN ◽  
JIAN LI
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Pure Water ◽  
Molar Fraction ◽  
Blue Shift ◽  
Dynamics Simulation ◽  
Water Molecules ◽  
Water Mixture ◽  
Structure And Dynamics ◽  
Hydrogen Bond Interactions

The micro-structure, and IR spectrum of water molecules in 1-butyl-3-methylimi- dazolium tetrafluoroborate( [Bmim]BF4 )/water mixture with different concentrations (x1 = 25.0%, 50.0%, 75.0%, and 90.0%) were studied with molecular dynamics simulation at room temperature. It was shown that water molecules tend to be isolated from each other in mixtures with more ions than water molecules in pure water. With the increase of the molar fraction of water in the mixture, the rotation bands and the bending bands of water display red shift from 566.2 to 651.4 cm-1 and from 1638.4 to 1683.2 cm-1 respectively, whereas the O–H stretch bands show blue shift from 3519.8 to 3452 cm-1, which agree well with the experimental results. This suggests that the molecules are hindered and their motions are difficult and slow, due to the hydrogen-bond interactions and the inharmonic interactions between the inter- or intra-molecular modes of water molecules.

scholarly journals Molecular dynamics simulation of the Pb(II) coordination in biological media via cationic dummy atom models

2021 ◽  
Vol 140 (2) ◽  
Author(s):  
Iogann Tolbatov ◽  
Alessandro Marrone
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Aqueous Solutions ◽  
Pure Water ◽  
Dynamics Simulation ◽  
Ligand Interaction ◽  
Amber Force Field ◽  
Dummy Atom ◽  
Dynamics Simulations ◽  
Potential Use

AbstractThe coordination of Pb(II) in aqueous solutions containing thiols is a pivotal topic to the understanding of the pollutant potential of this cation. Based on its hard/soft borderline nature, Pb(II) forms stable hydrated ions as well as stable complexes with the thiol groups of proteins. In this paper, the modeling of Pb(II) coordination via classical molecular dynamics simulations was investigated to assess the possible use of non-bonded potentials for the description of the metal–ligand interaction. In particular, this study aimed at testing the capability of cationic dummy atom schemes—in which part of the mass and charge of the Pb(II) is fractioned in three or four sites anchored to the metal center—in reproducing the correct coordination geometry and, also, in describing the hard/soft borderline character of this cation. Preliminary DFT calculations were used to design two topological schemes, PB3 and PB4, that were subsequently implemented in the Amber force field and employed in molecular dynamics simulation of either pure water or thiol/thiolate-containing aqueous solutions. The PB3 scheme was then tested to model the binding of Pb(II) to the lead-sensing protein pbrR. The potential use of CDA topological schemes in the modeling of Pb(II) coordination was here critically discussed.

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