Sharif Digital Repository

Molecular dynamics simulation was applied in this study to scrutinize the interfacial properties of water nano-film confined between calcite mineral and hydrocarbon layer, as two intrinsically different media. Such system resembles the environment experienced by water molecules in the pore spaces of underground carbonate reservoirs. The interplay between water film and confining phases, oil and mineral, strongly influences hydrocarbon production process; however, there is a lack of detailed understanding of the involved interactions. MD simulations indicate development of several layers with different water densities in the confined brine. Water molecules form well-ordered structure in three... 

HYPOTHESIS: The saltwater-oil interface is of broad implication in geochemistry and petroleum disciplines. To date, the main focus has been on the surface contribution of polar, heavy compounds of crude oil, widely neglecting the role of non-polar hydrocarbons. However, non-polar compounds are expected to contribute to characteristics of oil-brine interfaces. METHODOLOGY: Utilizing molecular dynamics simulation, we aim to characterize ion behavior adjacent to hydrophobic organic phases. Concerning natural environments, NaCl, CaCl2 and Na2SO4 electrolytes at low (5 wt%) and high (15 wt%) concentrations were brought in contact with heptane and/or toluene which account for aliphatic and... 

Infinite series solutions are obtained for electrical potential, electroosmotic velocity, ionic conductance, and surface physicochemical properties of long pH-regulated rectangular nanochannels of low surface potential utilizing the double finite Fourier transform method. Closed form expressions are also obtained for channels of large height to width ratio for which the depthwise variations vanish. Neglecting the Stern layer impact, the effects of EDL (Electric Double Layer) overlap, multiple ionic species, and association/dissociation reactions on the surface are all taken into account. Moreover, finite-element-based numerical simulations are conducted to account for the end effects as well... 

The molecular behavior of some benzimidazole (C7H 6N2) derivatives as corrosion inhibitors ojiron in hydrochloric acid (HCl) solution was investigated quantum electrochemically via the inhibitors' chemical potential (μ), molecular softness (σ), and the extent of charge transfer from the inhibitor to the metal (ΔN). These quantities were obtained from density functional theory (DFT) calculations for three models, i.e., isolated inhibitors (in vacua), inhibitors in solution, and, finally, inhibitors in electrical double layer (EDL). In these models, the effects of solvent, substrate, and electric field were considered using a polarized continuum model, iron Fe13(9,4) cluster, and a... 

We carried out molecular dynamics simulations (MD) to investigate the adsorption of calcium chloride (CaCl2) at n-hexane-water interfaces. We also measured the interfacial tensions (IFT) of the selected systems making use of the pendant-drop method. The histograms of hexane, water, and the ions indicate an electrical double layer (EDL) near the interface. The trend of the EDL indicates that chloride anions intend to adsorb to the interface more intrinsically than calcium cations. The measured interfacial width of the n-hexane-water interfaces decreases with the salt concentration. The average densities of the interfacial and bulk aqueous solutions demonstrate density heterogeneity in the... 

In the field of energy storage by high-rate supercapacitors, there has been an upper limit for the total interfacial capacitance of carbon-based materials. This upper limit originates from both quantum and electric double-layer capacitances. Surpassing this limit has been the focus of intense research in this field. Here, we precisely investigate the effect of chemical functional groups and physical confinement on the electrochemical performance of graphene nanoribbons. We present the results of a quasi-one-dimensional single-layer graphene nanoribbon (120 nm in width and -100 μm in length) microelectrode fabricated by mechanical exfoliation of graphite, followed by electron beam lithography... 

In this paper, we present an extension of dissipative particle dynamics method in order to study the mixed electroosmotic/pressure-driven micro- or nano-flows. This method is based on the Poisson-Boltzmann equation and has a great potential to resolve the electric double layer (EDL). Hence, apart from studying the bulk flow, it also provides a strong capability in order to resolve the complex phenomena occur inside the EDL. We utilize the proposed method to study the pure electroosmotic and also the mixed electroosmotic/pressure-driven flow through the straight micro-/nano-channels. The obtained results are in good agreement with the available analytical solutions. Furthermore, we study the... 

The present study examines Alternating Current (AC) electroosmotic flows in a parallel plate microchannel subject to constant wall temperature. Numerical method consists of a central finite difference scheme for spatial terms and a forward difference scheme for the temporal term. Asymmetric boundary conditions are assumed for Poison-Boltzmann equation for determining the electric double layer (EDL) potential distribution. The potential distribution is then used to evaluate the velocity distribution. The velocity distribution is obtained by applying slip boundary conditions on the walls which accounts for probable hydrophobicity of surfaces. After determining the velocity distribution... 

We have used molecular dynamics simulation to investigate hydrophilic– hydrophobic interfaces between calcium chloride (CaCl2) aqueous solutions and normal hexane. The results demonstrate the increasing impact of salt concentration on the liquid–liquid interfacial tension, hence, negative adsorption of CaCl2 according to Gibbs adsorption isotherm. Moreover, we calculated the density profiles of hexane, water, and the counter ions. The results reveal an electrical double layer near the interface and the less affinity of calcium cations toward the interface than that of chloride anions. Orientation of water molecules at the studied concentrations may result in developing a positively charged... 

Semi-analytical solutions are obtained for the electrical potential, electroosmotic velocity, ionic conductance, and surface physicochemical properties associated with long pH-regulated nanochannels of arbitrary but constant cross-sectional area. The effects of electric double layer overlap, multiple ionic species, and surface association/dissociation reactions are all taken into account, assuming low surface potentials. The method of analysis includes series solutions which the pertinent coefficients are obtained by applying the wall boundary conditions using either of the least-squares or point matching techniques. Although the procedure is general enough to be applied to almost any... 

The efficiency of water flooding methods is known to improve by applying ion-tuned water injection. Although there is a consensus that such improvement happens through reversing reservoir wettability characteristics to more water-wet state, the true impact of ions is still ambiguous among contradictory debates. The well-known molecular dynamics (MD) simulation techniques would shed light on such ambiguities to gain deep atomic-scale understanding of the process. Results from MD simulations show that the presence of Na+ and Cl¯ ions leads to the formation of an electrical double layer in adjacency of calcite surface while Mg2+ ions dominantly make complexes with hydrocarbons throughout the... 

The thin brine film that wets rock surfaces governs the wettability of underground reservoirs. The ionic composition and salinity of this nanosized brine film influence the wetting preference of the rock pore space occupied by hydrocarbons. Despite numerous investigations over the last decades, a unanimous fundamental understanding that concerns the contribution of ions in the original wetting state of the reservoir is lacking and hence the mechanisms responsible for the wettability reversal of the mineral are still unclear. This wettability reversal is the main consequence of ion-Tuned waterflooding. Although the method is widely accepted in practice, there is no universal consensus on the... 

Multielectrode array (MEA) structures are the vital parts in the interface between neural structures and external electronic circuits, both in excitation and detection. As a transducer, the performance of electrodes has direct effect on the quality of the recorded neural signal, as well as induced charge density during the stimulation in neural prosthesis. The size and geometry of the electrode structure have distinct effect on the performance of electrodes accordingly. In this paper, the effect of size and geometry of the electrodes has been investigated in their performance and the impedimetric features of the fabricated electrodes with different structures have been studied. Based on the... 

This study aims to elucidate the impact of salinity on the interactions governing the adsorption of polar aromatic oil compounds onto calcite. To this end, molecular dynamics simulations were employed to assess adsorption of a model polar organic molecule (deprotonated benzoic acid, benzoate) on the calcite surface in NaCl brines of different concentration levels, namely, deionized water (DW), low-salinity water (LS, 5000 ppm), and sea water (SW; 45,000 ppm). Calcite was found to be completely covered by several well-ordered water layers. The top hydration layer is very compact and prevents direct adsorption of benzoates onto the substrate. Instead, Na+ ions form a distinct positively... 

Three-dimensional macroporous fluorine-doped tin oxide (p-FTO) films were successfully deposited using commercial ink of FTO powder and SnCl2 salt via Dr. Blade method. Various features of p-FTO thin films were studied as a function of the ink composition and sintering temperature. The morphological studies corroborated formation of porous, uniform, and crack-free FTO films after annealing at 300 °C for 10 min in air. X-ray diffraction pattern demonstrated development of highly crystalline FTO films. The lowest sheet resistance of 47 Ω/□ was obtained for the p-FTO film with a thickness of 21 μm. The capacitance of thin p-FTO films was investigated using a three-electrode system and the... 

Mixing in droplets is an essential task in a variety of microfluidic systems. Inspired by electrokinetic mixing, electric field-induced hydrodynamic flow inside a charged droplet embedded in an unbounded polyelectrolyte hydrogel is investigated theoretically. In this study, the polyelectrolyte hydrogel is modeled as a soft, and electrically charged porous solid saturated with a salted Newtonian fluid, and the droplet is considered an incompressible Newtonian fluid. The droplet-hydrogel interface is modeled as a surface, which is located at the plane of shear, with the electrostatic potential ζ. The fluid inside the droplet attains a finite velocity owing to hydrodynamic coupling with the...