Solid Diffusion Research Articles

Pseudo-Steady-State Reduced-Order-Model Approximation for Constant-Current Parameter Identification in Lithium-Ion Cells

The challenges of parameter identification for a lumped-parameter, physics-based model of a lithium-ion cell motivate a closed-form approximation that can be used inside an optimization routine. Present reduced-order models of the lithium-ion cell do not achieve the desired speed and fidelity for the parameter-identification application when applied to a constant-current test. This paper introduces a novel approximation to the cell internal and terminal-voltage dynamics that is specialized for constant-current applications and incorporates a model of solid and electrolyte diffusion, solid and electrolyte potential, and the kinetics of the solid–electrolyte interphase layer. The approximation leverages non-time-varying profiles for electrolyte-level quantities under a pseudo-steady-state assumption coupled with a nonlinear approximation to the lithium stoichiometry at the electrode surface. The proposed approximation achieves significantly improved speed and accuracy over a comparable reduced-order model simplified for constant current when evaluated against a full-order-model simulation using the true parameter values.

Structural and Magnetic Implications of Transition Metal Migration within Octahedral Core–Shell Nanocrystals

Octahedron-shaped cobalt oxide nanocrystals undergo a structural evolution once coated with thin shells of manganese or cobalt ferrite, by means of an asymmetric solid–solid diffusion occurring at the interface established between the oxides. The resultant mixed ferrites in the final nanostructures stem from the phase progression associated with a nonequilibrium kinetic product that evolves to reach the thermodynamic equilibrium. In this process, the initially strained crystalline lattice closer to the interface influences the progressive redistribution of Co2+ cations diffusing out of the initial cobalt oxide core, dictating the final magnetic properties. When starting with a nonstoichiometric manganese ferrite shell, the preferential occupation of tetrahedral sites by Mn2+ cations forces the Co2+ to occupy octahedral sites, offering a Mn- and Co-doped magnetite shell onto the CoO core. However, when starting with a cobalt ferrite shell, an extra doping of Co2+ cations in the strained layers close to the interface forces this ferrite to transition from the inverse to the normal spinel structure, leading to core–shell nanocrystals of CoO and Co-rich cobalt ferrite with an enhanced magnetic moment.

Humidity-Dependent Thermal Boundary Conductance Controls Heat Transport of Super-Insulating Nanofibrillar Foams

Summary Cellulose nanomaterial (CNM)-based foams and aerogels with thermal conductivities substantially below the value for air attract significant interest as super-insulating materials in energy-efficient green buildings. However, the moisture dependence of the thermal conductivity of hygroscopic CNM-based materials is poorly understood, and the importance of phonon scattering in nanofibrillar foams remains unexplored. Here, we show that the thermal conductivity perpendicular to the aligned nanofibrils in super-insulating ice-templated nanocellulose foams is lower for thinner fibrils and depends strongly on relative humidity (RH), with the lowest thermal conductivity (14 mW m−1 K−1) attained at 35% RH. Molecular simulations show that the thermal boundary conductance is reduced by the moisture-uptake-controlled increase of the fibril-fibril separation distance and increased by the replacement of air with water in the foam walls. Controlling the heat transport of hygroscopic super-insulating nanofibrillar foams by moisture uptake and release is of potential interest in packaging and building applications.

Effects of buoyancy ratio on diffusion of solid particles inside a pipe during double diffusive flow of a nanofluid

PurposeThe purpose of this study is to use an incompressible smoothed particle hydrodynamics (ISPH) method for simulating buoyancy ratio and magnetic field effects on double diffusive natural convection of a cooper-water nanofluid in a cavity. An open pipe is embedded inside the center of a cavity, and it is occupied by solid particles.Design/methodology/approachThe dimensionless governing equations in Lagrangian form were solved by ISPH method. Two different thermal conditions were considered for the solid particles. The actions of the solid particles were tracked inside a cavity. The effects of Hartman parameter, Rayleigh number, nanoparticles volume fraction and Lewis number on features of heat and mass transfer and flow field were tested.FindingsThe results showed that the buoyancy ratio changes the directions of the solid particles diffusion in a cavity. The hot solid particles were raised upwards at aiding mode (N > 0) and downwards at an opposing mode (N < 0). A comparison is made with experimental and numerical simulation results, and it showed a well agreement.Originality/valueNovel studies for the impacts of buoyancy ratio on the diffusion of solid particles embedded in an open pipe during double-diffusive flow were conducted.

High temperature diffusion behavior between Ta-10W coating and CP-Ti and TC4 alloy

To improve high temperature properties of Titanium alloy, Ta-10W coating was deposited by multi-arc ion plating (MAIP) technique on commercial pure titanium (CP-Ti) and TC4 (Ti-6Al-4V) titanium alloy respectively. The microstructures and high temperature diffusion behavior of Ta-10W coating on CP-Ti and TC4 alloy were investigated by XRD, SEM and EDS. The results showed that the obtained Ta-10W coatings consisted of α-Ta, exhibiting an integrated and compact surface as well as excellent interface bonding. For the Ta-10W/Ti samples, a TiTa solid solution diffusion layer formed and gradually became thicker and thicker over time. After diffusion for 50 h, massive titanium element even diffused to the surface of the coating. During cooling, the β-Ti → α′-Ti martensitic phase transformation occurred, and the martensitic relief morphology appeared on the surface of the coatings. Meanwhile, α-Ta precipitated along the laminate boundary of α-Ti, which leads to the formation of white stripe-like structure in the diffusion layer. Dissimilarity, the Ta-10W/TC4 samples possessed relative high diffusion rate, but the Ti didn't reach the surface of the sample after 50 h. There was a thick diffusion layer which contained two layers formed between Ta-10W and TC4 after heat treatment of 10h, and the Kirkendall voids appeared near the interface of Ta-10W/TC4. This work is helpful to understand the high-temperature performance of refractory coating and provides a new idea for the further study of protective coatings on Titanium alloy.

Development of Protonic Ceramic Fuel Cells Using Yb-Doped BaZrO3 Electrolytes

Acceptor-doped barium zirconate was used as the electrolyte material because it has CO2 stability. Previous studies have shown that yttrium-doped barium zirconate (BZY) has the highest proton conductivity. However, cells using BZY crack in the conventional ceramic tape-casting and firing process used to fabricate laminated ceramic electronic devices. This is because the NiO used for the anode reacts with BZY to form BaY2NiO5.The reactivity between the acceptor-doped barium zirconate and NiO was examined at the 1500 °C firing temperature. Ytterbium-doped barium zirconate (BZYb) did not form the complex oxide with NiO. Using BZYb revealed no problems such as cell cracking. In the cell using BZYb, the maximum power density at 700 °C and 600 °C were 0.70 Wcm-2 and 0.49 Wcm-2, respectively. Electrochemical impedance spectroscopy of the cell showed that the ohmic resistance was 0.28 Wcm2, approximately three times larger than the resistance value calculated using the bulk conductivity of BZYb and electrolyte thickness. It seems to be due to the solid solution of Ni in the electrolyte. To improve performance, techniques to prevent Ni solid solution diffusion are necessary.

(Keynote) Mechanistic Studies of the Electrochemical CO2 Reduction on Single Site, Metallic and Hybrid Electrocatalysts

The science and technology of the direct electrochemical CO2 reduction reaction on both model-type solid catalytic surfaces and Gas Diffusion Electrodes (GDEs) inside electrolyzers offer as many formidable challenges as intriguing opportunities. Controlling the selectivity (faradaic efficiency), while maximizing the energy efficiency by lowering the kinetic overpotentials remains key to turn this complex reaction into a practical process embedded in a process chain. To achieve this, deeper mechanistic understanding of surface catalytic reaction pathways by means of time-resolved kinetic characterization of the production rates of major and minor reaction products is needed. In this talk, I will highlight some of our recent advances in the understanding of the chemical mechanism of the direct electrochemical reduction of CO2 and of related mixed feeds into value-added fuels and chemicals on metallic surfaces, on non-metallic, single metal-site electrocatalysts, and on metallic/non-metallic tandem catalyst schemes. Apart from in situ X-ray analytical techniques, focus was placed on new insights using time-resolved Differential Electrochemical Mass Spectrometry (DEMS) conducted in capillary inlet flow cells. These studies enable milli-second resolved analysis of reaction products under stationary and transient conditions, and thus provide access to accurate onset potentials of reaction products. Computational mechanistic predictions are tested by experiments and plausible reaction pathways and intermediates and their binding is discussed. Metallic catalysts comprise Cu and Cu-based alloys, while non-metallic single site catalysts include high surface-area solid carbons with atomically dispersed, nitrogen-coordinated metal atom moieties.

Fast and Reversible Four-Electron Storage Enabled By Ethyl Viologen for Rechargeable Magnesium Batteries

Magnesium (Mg) batteries have been considered one of the most promising “post-lithium-ion” energy storage technologies owing to their high theoretical energy density, earth abundance, and intrinsic safety with air and moisture. However, the cell performance of Mg batteries has been limited to cathode materials leading to sluggish kinetics, low reversible energy density, and poor cycling stability. The development of Mg intercalation cathode materials[1–3] has been impeded by slow Mg2+ solid diffusion due to high charge density, sluggish charge redistribution, and strong electrostatic interaction with host and anions.[4] Many of the Li+-intercalation cathodes are not suitable for Mg2+ insertion.[5] Organic materials with high tunability have attracted significant attention,[6] but it has been challenging to achieve organic Mg batteries with a satisfactory energy density as the commercial lithium-ion battery (100-170 Wh kg-1 [7]) with high power and long cycle life. Here, a new organic cathode for rechargeable Mg batteries is reported based on ethyl viologen (EV), which not only has a fast redox couple EV2+/EV0 but also is capable of coupling with redox-active anions, such as iodide (I-), achieving a total four-electron storage. The EV2+/EV0 redox couple demonstrates a stable cycle life (500 cycles) with a superior rate performance (10 C) owing to intrinsic fast electrode kinetics, and a high material utilization (>80%) was achieved at 1.0 C under a high areal loading of 5 mg cm−2. When coupling with iodide I-, a reversible four-electron storage is achieved with a high energy density (304.2 Wh kg-1) and a stable cycle life (>100 cycles). This study provides effective strategies for designing reversible multielectron storage for high-rate and high-energy rechargeable Mg batteries.[8] Reference s : [1] X. Sun, P. Bonnick, V. Duffort, M. Liu, Z. Rong, K. A. Persson, G. Ceder, L. F. Nazar, Energy Environ. Sci. 9 (2016) 2273-2277.[2] X. Sun, P. Bonnick, L. F. Nazar, ACS Energy Lett. 1 (2016) 297-301.[3] B. Liu, T. Luo, G. Mu, X. Wang, D. Chen, G. Shen, ACS nano 7 (2013) 8051-8058.[4] E. Levi, M. D. Levi, O. Chasid, D. Aurbach, J Electroceram. 22 (2009) 13-19.[5] M. Bouroushian, Electrochemistry of metal chalcogenides, Springer Science & Business Media, Heidelberg, Berlin, 2010.[6] M. Mao, T. Gao, S. Hou, C. Wang, Chem. Soc. Rev. 47 (2018) 8804-8841.[7] J.-M. Tarascon, M. Armand, in: V. Dusastre (Ed.), Materials for Sustainable Energy: A Collection of Peer-Reviewed Research and Review Articles from Nature Publishing Group, World Scientific, Singapore, 2011, pp. 171–179.[8] Y. Sun, Q. Zou, Y. Lu, Adv. Energy Mater. 9 (2019) 1903002. Acknowledgements : This work was supported by a grant from the Research Grants Council (RGC) of the Hong Kong Administrative Region, China, under an RGC project No. T23-601/17-R.

Internal friction of Ni-Al intermetallic compound formation in sintering process

The Ni-Al intermetallic compounds, as important high-temperature structural materials, have clear target requirements in a number of fields. Powder metallurgy is an important candidate for preparing the Ni-Al intermetallic compounds. Clarifying the formation and transformation process of Ni-Al intermetallic compounds in sintering process and determining the solid diffusion reaction temperature and types of intermetallic compounds are greatly important for tailoring sintering process and optimizing product quality. In this paper, the internal friction behaviors of Ni-Al powder mixture compacts in the sintering process are systematically investigated by the internal friction technique. A typical internal friction peak is observed in the internal friction-temperature spectrum. The peak height decreases with the measuring frequency increasing, but the peak temperature is independent of frequency. Moreover, the internal friction peak shifts toward higher temperature and the peak height increases as the heating rate increases. It is reasonable that the internal friction peak belongs to the typical phase transformation internal friction peak which is associated with the formation of intermetallic compounds NiAl&lt;sub&gt;3&lt;/sub&gt; and Ni&lt;sub&gt;2&lt;/sub&gt;Al&lt;sub&gt;3&lt;/sub&gt; in the heating process. Furthermore, the microstructure of the Ni-Al powder mixture can be tailored by mechanical ball-milling. The internal friction peak shifts toward lower temperature and the peak height decreases with the ball-milling time increasing, which indicates that the solid diffusion reaction can be activated at lower temperature with a slower reaction rate. This decrease is related to the refinement of powder particles, the lamellar formation of powder mixture, the enhancement of solid solution degree and surface energy, and the shortened atomic diffusion distance due to the mechanical ball-milling. It is also indicated that the mechanical ball-milling can effectively reduce the initial temperature of solid diffusion reaction, thus lowering sintering temperature.

Development and formulation of itraconazole capsule by using reliable dispersion technique for solubility enhancement

Solid dispersions enhance the bioavailability and dissolution rate of the drugs by increasing the solubility of low soluble drugs. Different methods are employed in the preparation of Solid Dispersions such as kneading technique, co-precipitation technique, hot-melt extrusion technique, fusion technique, solvent technique, etc. Solid Dispersions has used various types of carriers to enhance the solubility of low soluble drugs. In this paper to overcome the drawback of adaptive solid diffusion methods and also to recover the bioavailability of itraconazole without crystalline change, we have used the following itraconazole, poloxamer, Sporanox, citric acid and PVP to prepare the solid diffusions. Itraconazole, poloxamer, Sporanox chemical are supplied by the various chemical supplier like Hemmi Pharma, BASF Chemical, Korea-Hanssen Pharm respectively. Solid diffusion the properties of carters on the solubility of itraconazole has experimented. Also, the dissolution and stability have been investigated and evaluated with commercial chemicals such as Sporanox which consist of 100 mg itraconazole. Hence it is crucial to show the changes in a crystalline form of the drug for a minimum of 6 months to shows the stability of the presented dispersion approach. Thus, developed formulation shows the importance of solubility without crystalline change by improving the bioavailability and increased the solubility of the drug.

A criterion to find crack-resistant aluminium alloys to avoid solidification cracking

Aluminium alloys are susceptible to solidification cracking. A criterion was derived to determine whether an aluminium alloy is susceptible to cracking utilising a recently proposed cracking index, maximum │dT/d(f S)1/2 │ near (f S)1/2 = 1 where T is the temperature and fs is the fraction of solid, and aluminium-binary phase diagrams under limited solid diffusion conditions. If the maximum │dT/d(f S)1/2 │ of an aluminium alloy is equal or less than 1423°C, it has good crack resistance to solidification cracking. The criterion was used to determine the critical amount of the filler metal 4043 Al to reduce the crack susceptibility of 6061 Al with the help of commercial thermodynamic software and database.

Effects of Alloy Composition and Solid-State Diffusion Kinetics on Powder Bed Fusion Cracking Susceptibility

Laser powder bed fusion (LPBF) has demonstrated its unique ability to produce customized, complex engineering components. However, processing of many commercial Al-alloys by LPBF remains challenging due to the formation of solidification cracking, although they are labelled castable or weldable. In order to elucidate this divergence, solidification cracking susceptibility from the steepness of the solidification curves, specifically |dT/df S 1/2 |, as the fraction solidified nears 1 towards complete solidification, was calculated via Scheil–Gulliver model as a function of solute concentration in simple binary Al-Si, Al-Mg, and Al-Cu systems. Introduction of “diffusion in solid” into Scheil–Gulliver model resulted in a drastic reduction in the cracking susceptibility (i.e., reduction in the magnitude of |dT/df S 1/2 |) and a shift in the maximum |dT/df S 1/2 | to higher concentrations of solute. Overall, the calculated solidification cracking susceptibility correlated well with experimental observation made using LPBF AA5083 (e.g., Al-Mg) and Al-Si binary alloys with varying Si concentration. Cracking susceptibility was found to be highly sensitive to the composition of the alloy, which governs the variation of |dT/df S 1/2 |. Furthermore, experimental observation suggests that the contribution of “diffusion in solids” to reduce the cracking susceptibility can be more significant than what is expected from an instinctive assumption of negligible diffusion and rapid cooling typically associated with LPBF.

Experimental and theoretical investigation of Li-ion battery active materials properties: Application to a graphite/Ni0.6Mn0.2Co0.2O2 system

The knowledge of active materials properties and their evolution with aging is crucial to simulate and predict with a high reliability the electrochemical performance of lithium-ion batteries. In view of developing more accurate physics-based Lithium Ion Battery (LIB) models, this paper aims to present a consistent framework, including both experiments and theory, in order to retrieve the active material properties of commonly used electrodes made of graphite at the negative and Ni0.6Mn0.2Co0.2O2 (NMC 622) at the positive, as function of the active materials stoichiometry. To measure the equilibrium potential and the solid diffusion coefficient, Galvanostatic Intermittent Titration Technique (GITT) measurements were used. Electrochemical impedance spectroscopy (EIS) measurements with reference electrodes were performed to determine the exchange current density using the transmission line model. The measured stoichiometry dependence of these three active material properties has been further analyzed, based on thermodynamic considerations. For the positive material, a model is proposed highlighting the non-ideal behavior of lithium inside the host material. The thermodynamic relations available in the literature are not directly transposable to the Ni0.6Mn0.2Co0.2O2 material, suggesting the necessity to account for supplementary terms. Nevertheless, the proposed stoichiometry dependent laws determined with the same stoichiometry definition go already beyond most reported values for the Ni0.6Mn0.2Co0.2O2 and can be used to increase the predictability of multi-physics lithium-ion battery models.

Recovery of Lithium from Lepidolite by Sulfuric Acid and Separation of Al/Li by Nanofiltration

The recovery and leaching kinetics of lithium from lepidolite by sulfuric acid method were investigated in this study, and a new method of nanofiltration to separate Al/Li from lepidolite leaching solution was coupled. The results indicated the optimal conditions about leaching lithium from lepidolite: leaching at 433 K for 4 h with the agitation rate of 120 r min−1, sulfuric acid concentration of 60 wt%, liquid-solid mass ratio of 2.5:1, under which the Li yield could reach at 97%. The kinetics observations revealed that the leaching process was controlled by the hybrid control of solid product layer diffusion and the chemical reaction, and dominated by chemical reaction step, which improved the conclusion of single-step control in the previous literature. A successful attempt was made to couple nanofiltration separation with sulfuric acid extraction of lithium, and DK membrane was used to separate Al/Li from lepidolite leaching solution. DK membrane has shown excellent retention of Al3+ and Ca2+ and also can effectively permeate Li+, which may bring a new inspiration for lithium extraction from lepidolite in the future.

Increase of mass transfer rates during osmotic dehydration of apples by application of moderate electric field

Abstract Osmotic dehydration (OD) is a drying process that consists in placing the food in contact with concentrated solutions of soluble solids to reduce its water activity. The use of moderate electric field (MEF) may promote increase of the mass transfer rates due to the non-thermal effects of electroporation and permeabilization of the cells. In this context, the objective of this study was to investigate the mass transfer process kinetics during apples OD assisted by MEF, evaluating the non-thermal effects of this emerging technology. The experiments were conducted with sucrose solutions (40, 50 and 60%, m/m) at 40 °C. Samples were submitted to electrical field strength (0, 5.5 and 11.0 Vcm−1), according to an experimental design. Results indicated that the application of MEF favoured water loss and solid gain. The effective mass diffusivities of water and solids increased as voltage applied increases. Moreover, MEF negatively influenced color and reducing capacity of the samples.

Internal friction evidence of phase transformations of Fe-Al elemental powders during sintering process

Internal friction combined with SEM, DSC and XRD measurements was first applied so far to investigate phase transformation behaviors of Fe-Al elemental powders. Special attentions are concentrated on the influence of mechanical ball-milling on microstructure transition during sintering process. A tailored solid solution degree of the Fe-Al powder mixture can be obtained by mechanical ball-milling for different time. Four typical internal friction peaks are observed as termed P1, P2, P3 and P4 peak respectively for Fe-Al ball-milled powder compact. While for no ball-milled one, only P2 and P4 peaks appear. It was rationalized that the four internal friction peaks are probably associated with the formation of FeAl3, Fe2Al5, FeAl2 and FeAl respectively because of solid diffusion reaction during sintering process. In addition, increasing ball-milling time results in enhancement of solid solution degree owing to refined powder particle and substructure as well as increased solid defect density and interfacial area, and thus phase transformation and corresponding internal friction peaks shift to a lower temperature. The absence of two internal friction peaks in no ball-milled one is ascribed to lower solid solution degree.

Diffusion coefficients and atomic mobilities in fcc Ni–Cu–Mo alloys: Experiment and modeling

Kinetic characteristics for Ni–Cu–Mo alloys are critically important for the establishment of the atomic mobility database in Ni-based superalloys. In the present work, the interdiffusion coefficients in fcc Ni–Cu–Mo alloys at 1273, 1373 and 1473 K have been determined from the concentration profiles across the solid–solid diffusion couples by means of EPMA (Electron Probe MicroAnalysis). The kinetic parameters for fcc Ni–Mo alloys are reassessed due to the discordance of self-diffusivity for Ni in fcc Ni–Mo and Ni–Cu phases. On the basis of the obtained interdiffusion coefficients in this work together with the thermodynamic description available in the literature, atomic mobilities of fcc Ni–Cu–Mo alloys were optimized as a function of the temperature and composition by means of CALTPP (CALculation of Thermo-Physical Properties) program. The three-dimensional surfaces for interdiffusivities, pre-exponential factor and activation energy for Cu and Mo were depicted for the purpose of understanding the variation of kinetic phenomenon. Good agreements between the calculated diffusivities, concentration profiles and diffusion paths and the experimental ones indicate that the presently obtained atomic mobilities of fcc Ni–Cu–Mo system are reliable.

Investigations of Ternary Interdiffusion in β (BCC) Phase Field of Ti-Al-Mo Alloy System

Solid–solid diffusion couples were investigated at 1100 °C for determination of ternary interdiffusion coefficients at several compositions of the BCC phase field of Ti-Al-Mo system. Some of the diffusion couples developed zero flux planes (ZFP), which indicate the presence of strong diffusional interactions in this system. The composition of ZFP corresponds to the cross-over point of the diffusion path of the couple with the iso-activity line passing through one of the terminal alloys. Ternary interdiffusion coefficients were evaluated at several compositions at which the diffusion paths of the couples intersected each other. The strong diffusional interactions were also evident in large values of cross interdiffusion coefficients. Large negative values of $$ \tilde{D}_{\text{TiAl}}^{\text{Mo}} $$ indicate that the interdiffusion flux of titanium is enhanced up the gradient of aluminum and reduced down its gradient. An empirical relation is proposed between the ternary interdiffusivities and composition. The diffusion profiles were regenerated reasonably well using finite difference method based on empirically fitted composition dependent diffusion data. Availability of such composition–diffusivity relations in ternary systems would help in more accurate predictive design of the alloys and processes as it avoids the assumptions of negligible cross effects and need of complex extrapolations from lower order systems.

Revisiting dynamics and models of microsegregation during polycrystalline solidification of binary alloy

Microsegregation formed during solidification is of great importance to material properties. The conventional Lever rule and Scheil equation are widely used to predict solute segregation. However, these models always fail to predict the exact solute concentration at a high solid fraction because of theoretical assumptions. Here, the dynamics of microsegregation during polycrystalline solidification of refined Al-Cu alloy is studied via two- and three-dimensional quantitative phase-field simulations. Simulations with different grain refinement level, cooling rate, and solid diffusion coefficient demonstrate that solute segregation at the end of solidification (i.e. when the solid fraction is close to unit) is not strongly correlated to the grain morphology and back diffusion. These independences are in accordance with the Scheil equation which only relates to the solid fraction, but the model predicts a much higher liquid concentration than simulations. Accordingly, based on the quantitative phase-field simulations, a new analytical microsegregation model is derived. Unlike the Scheil equation or the Lever rule that respectively overestimates or underestimates the liquid concentration, the present model predicts the liquid concentration in a pretty good agreement with phase-field simulations, particularly at the late solidification stage.

Mechanistic study of the effects of dynamic fluid/fluid and fluid/rock interactions during immiscible displacement of oil in porous media by low salinity water: Direct numerical simulation

Low salinity waterflooding (LSWF) is a process in which by lowering the ionic strength and/or manipulation of the composition of the injection water, the long term equilibrium in oil/brine/rock system is disturbed to reach a new state of equilibrium through which the oil production will be enhanced due to fluid/fluid and/or rock/fluid interactions. In spite of recent advances in the simulation of the LSWF at core scale and beyond, there are very few works that have modelled and simulated this process at the pore scale specially using direct numerical simulation (DNS). As a result the effects of wettability alteration and/or Interfacial Tension (IFT) change on the distribution of the phases at pore scale, as well as dynamics and mechanisms of the oil displacements in porous media are neither thoroughly investigated nor well understood. With this objective, the present study takes into account modelling both rock/fluid (dynamic contact angle) and fluid/fluid (dynamic oil/water IFT as well as diffusion between high salinity and low salinity water) interactions. Additionally, the proposed model is capable to effectively capture the time scale pertinent in the wettability alteration by LSWF via reaction rate and near solid surface diffusion coefficients. The model is developed and incorporated into OpenFOAM and both the Navier-Stokes equation for oil/water two-phase flow and the advection-diffusion equation for ion transport are solved. The developed model is validated against one dimensional (1D) sinusoidal micromodel experiments reported in the literature, and then applied to two dimensional (2D) heterogeneous micromodel to investigate the sole effect of wettability alteration as well as its coupled effect with IFT variations. Different degrees of contact angle alteration, different trends of IFT variations reported in the literature, as well as different injection scenarios (secondary or tertiary) are considered. 1D sinusoidal micromodel simulations visualize a dominant dynamic recovery mechanism which boosts the low salinity effect (LSE) via coalescence of the detached or partially detached residual oil blobs which forms a large oil ganglion towards the downstream and can effectively produce the residual oil saturation at shorter period of time compared to the case if such a coalescence didn't happen. The sensitivity analysis in 2D heterogeneous micromodel shows that the performance of the LSWF is a function of the degree of wettability alteration as well as IFT variations. Although the IFT decreasing trend with salinity can enhance the oil production through synergetic effect, the IFT increasing trend has a detrimental effect on the oil production and surpasses the effectiveness of wettability alteration interactions. The results confirm the importance of fluid/fluid interactions such as IFT variation on the LSE which has been previously ignored in numerical simulation LSWF altogether. The presented simulations shed the lights to the reasons behinds some of the discrepancies reported in the literature.