Uranium Extraction Process Research Articles

Uranium electrolytic deposition with regenerable Se2− active sites at low cell voltage

The electrochemical extraction of uranium from wastewater represents an effective strategy for the sustainable supply of fuel and the protection of the environmental. However, the rational design of high-efficiency electrocatalysts remains a significant challenge, largely due to the lack of research on the structure–activity relationship. In this study, we developed a novel electrocatalysis based method for the extraction of uranium in solution, combining the redox of selenium (Se2-/Se4+) and uranium extraction. This method enables the high-efficiency extraction uranium in solution, even at relatively low cell voltages of 1 V. The Co3Se4-based electrocatalyst exhibits excellent UO22+ capture properties, endowing it with an electrolytic deposition capacity of 2264 mg g−1 at the concentration of 560 mg L−1 within 48 h. Even in a low concentration uranium solution (5 mg L−1), the extraction capacity can still reach 199.2 mg g−1. X-ray powder diffraction (XRD) and X-ray photoelectron spectroscopy (XPS) revealed that the main active sites of Co3Se4 were renewable Se2- sites. The absorbed UO22+ can be spontaneously reduced to the unstable U(V) intermediate by reversible electron transfer, and then re-oxidized to (UO2)O2·2H2O in the presence of hydrogen peroxide (H2O2). The significant discovery provides a novel electrochemical medium, elucidates the mechanism of the uranium extraction process, and introduces a novel strategy for harvesting U from wastewater.

ОПРЕДЕЛЕНИЕ ЗОН ТЕХНОЛОГИЧЕСКОГО ЗАКИСЛЕНИЯ НА УРАНОВЫХ МЕСТОРОЖДЕНИЯХ КАЗАХСТАНА С ПРИМЕНЕНИЕМ МЕТОДОВ МАШИННОГО ОБУЧЕНИЯ

The determination of technological acidification zones in uranium deposits during leaching is necessary for precise control and optimization of the uranium extraction process. Incorrect determination of the technological acidification zone can lead to excessive use of acidic reagents, which not only increases costs, but also can cause undesirable environmental consequences. The paper proposes an approach to solving issues related to the manual determination of zones of technological acidification in uranium deposits in Kazakhstan. The approach includes the study of machine learning algorithms to automate the identification of these critical areas. The use of artificial neural network (ANN) models and the extreme gradient boosting (XGB) model has shown its effectiveness in automating and improving the identification of these important zones during the mining of uranium deposits by underground borehole leaching. Thus, the accuracy of acidification intervals according to the F1-score metric for the ANN model is 0,75, and for the XGB model it is 0,80.

Development of Technology for the Bioleaching of Uranium in a Solution of Bacterial Immobilization

This study presents findings regarding the kinetics of ferrous iron oxidation in solution mediated by Acidithiobacillus ferrooxidans bacteria within a continuous-flow bioreactor employing diverse types of immobilizers. The objective is to augment the rate of ferrous iron oxidation in solutions utilizing an immobilizer for Acidithiobacillus ferrooxidans strains. Immobilization represents a promising avenue for enhancing the efficiency of Fe2⁺ oxidation via acidophilic ferrooxidizing bacteria, leading to a several-fold increase in oxidation rate. A comparative analysis was conducted to evaluate the efficacy of different types of immobilizer in facilitating iron oxidation within a continuous-flow bioreactor, including the application of wood chips coated with Fe(OH)3. The results indicate that wood chips coated with iron hydroxide serve as effective type of immobilizer, facilitating the robust attachment of Acidithiobacillus ferrooxidans via electrostatic interactions between negatively charged bacteria and positively charged surfaces. Experimental investigations were conducted using novel immobilization matrices in pilot-scale tests simulating the underground borehole leaching (UBL) of uranium. The bioactivation of leaching solutions enhances the efficiency and environmental compatibility of UBL compared to conventional chemical oxidation methods. The relationships between redox potential and ferric iron content in bioactivated solutions during the UBL of uranium were delineated. The significance of this study lies in its elucidating the pivotal role of Fe2⁺ oxidation in uranium extraction processes, particularly in the context of UBL. By employing bioactivation mediated by Acidithiobacillus ferrooxidans, the study demonstrates not only enhanced uranium extraction efficiency, but also markedly improved environmental sustainability compared to traditional chemical oxidation methods. The findings reveal crucial correlations between redox potential and ferric iron concentration in bioactivated solutions.

Uranium extraction by metal-organic frameworks: advanced materials for new sorption possibilities.

This review examines the advances and applications of metal-organic frameworks (MOFs) in the field of the extraction of uranium from various sources, focusing on their potential to address critical issues in nuclear fuel cycles. MOFs, characterized by their high surface area, tunable porosity, and chemical versatility, offer a promising alternative to traditional extraction methods. The review paper provides a comprehensive analysis of the synthesis strategies, functionalization techniques, and adsorption mechanisms of MOFs tailored for uranium capture. Furthermore, the review discusses the challenges and future directions in the field, emphasizing the need for scalable production, real-world application testing, and environmental impact assessment. This review aims to highlight the potential of MOFs to improve the sustainability and efficiency of uranium extraction processes.

Enhancing uranium in-situ leaching efficiency through the well reverse technique: A study of the effects of reversal time on production efficiency and cost

In this study, the application of the Well Reversal Technique (WRT) and the impact of reversal time on the efficiency of uranium mining via In-Situ Leaching (ISL) were investigated. A prevalent issue in ISL mineral extraction is the formation of stagnant zones caused by limited access of the lixiviant, which leads to increased operating expenditures. The WRT, which involves altering the function of some wells from injection to production or vice versa, is a potential solution to this problem. The efficiency of WRT is heavily dependent on the well pattern and reversal time. Two commonly used well patterns in ISL are the 9-spot (row arrangement) and 7-spot (hexagonal arrangement). The objective of this study was to determine the optimal reversal time for a 9-spot well pattern through mathematical modeling of hydrodynamic and physico-chemical processes and subsequent economic assessment. A mathematical model of uranium extraction processes was developed using the principles of mass conservation, Darcy's, and mass action laws. The results obtained for a 9-spot well pattern without reversal, with two reversal options, and a 7-spot scheme were analyzed comparatively. The 7-spot scheme without reversal was found to be the most effective of the options examined. The application of WRT on a 9-spot well pattern allows to enhance production efficiency to a level comparable to that of a 7-spot well pattern. Additionally, the effect of reversal time on recovery was studied based on two well reversal options. The results from calculation revealed that the optimal scenario was when the well reversal is conducted immediately after the time point at which the average concentration of the pregnant solution in the production wells reaches its peak value. The overall efficiency of WRT application was determined through economic calculations of capital (CAPEX) and operating (OPEX) expenditures. Based on economic calculations, it was determined that the utilization of WRT results in a 3–18% increase in mineral production efficiency for a 9-point scheme, depending on the chosen reversal method.

Evaluation of the operating parameters impact on hydrodynamic parameters of horizontal pulsed sieve-plate column using response surface methodology

The uranium extraction process from leach liquor solution of Bandar Abbas ore with Alamine 336 in a horizontal pulsed sieve-plate column has been evaluated numerically. In this study; Alamine 336 with a concentration of 0.125 mol L−1, isodecanol with a concentration of 5% (v/v), and kerosene were used as the organic phase. The aqueous phase was a leach liquor solution containing 0.25 g L−1 uranium and 0.22 mol L−1 sulfate. In this study, the response surface methodology (RSM) was used to investigate the effect of three effective operating parameters in the pulsed column as pulse intensity and the continuous and dispersed phases flow rates on the hydrodynamic parameters such as dispersed phase holdup, slip and characteristics velocities. The obtained results show that the hydrodynamic parameters are strongly dependent on the pulse intensity and turbulence degree of the system. In addition, three new practical correlations based on operating parameters of a column are presented to predict the dispersed phase holdup, slip, and characteristics velocities by the RSM. The correlations presented by the response surface method showed a good prediction of the experimental data with a maximum R2 value of 0.98.

LED based optical dip-probe spectrophotometer for in situ monitoring of uranyl and uranous ions in aqueous process stream

A miniature setup for the “transmission absorption spectrophotometry” was developed for in situ monitoring of U(VI) and U(IV) concentrations in the aqueous process streams of extraction, conversion, reprocessing, refinement and electro-chemical production of U(IV). The miniature setup used in the present work consisted of a LED light source (λmax = 471.5 nm for U(VI) and 665 nm for U(IV)), miniature spectrophotometer, mirror fitted and PEEK sheath protected dip-probe assembly or flow cell, and optical fibers with connectors. The characteristics absorbance peaks of U(VI) were used for concentration monitoring in the samples taken from the aqueous feed of uranium extraction process. There was a reasonable good agreement in the sensitivity values obtained by using the flow cell, dip probe and cuvette at 415, 466, and 485 nm having upper measurement limits of 25, 100 and 400 g/L of U(VI), respectively, in 2 mol/L HNO3. The absorbance peak at 485 nm did not exhibit any significant dependency on the HNO3 concentrations ranging from 0.5 to 3 mol/L. However, other absorbance peaks varied with the HNO3 concentrations. The various parameters such as effect of variation in HNO3 concentration and analytical range of the uranium concentration in the feed were studied. The robustness and analytical performance of the present method were studied by statistically analyzing the results of the real off-line samples from different batches of the feed of uranium extraction plant. From the results of statistical analyses, it could be seen that the measured U(VI) concentrations were in the good agreement with the other off-line methods such as gamma spectrometry, EDXRF and ICP-AES, and all the measured U(VI) concentrations results obtained were within ± 3σ values. There was no observable bias in the results with respect to concentration, acidity, date of experiment etc. This setup was also studied for the continuous monitoring of the production of U(IV) from the electrolytic reduction of U(VI) by monitoring 665 nm absorbance peak using a LED light source.

Highly Efficient Electrocatalytic Uranium Extraction from Seawater over an Amidoxime-Functionalized In-N-C Catalyst.

Seawater contains uranium at a concentration of ≈3.3 ppb, thus representing a rich and sustainable nuclear fuel source. Herein, an adsorption–electrocatalytic platform is developed for uranium extraction from seawater, comprising atomically dispersed indium anchored on hollow nitrogen‐doped carbon capsules functionalized with flexible amidoxime moieties (In–N x –C–R, where R denotes amidoxime groups). In–N x –C–R exhibits excellent uranyl capture properties, enabling a uranium removal rate of 6.35 mg g−1 in 24 h, representing one of the best uranium extractants reported to date. Importantly, In–N x –C–R demonstrates exceptional selectivity for uranium extraction relative to vanadium in seawater (8.75 times more selective for the former). X‐ray absorption spectroscopy (XAS) reveals that the amidoxime groups serve as uranyl chelating sites, thus allowing selective adsorption over other ions. XAS and in situ Raman results directly indicate that the absorbed uranyl can be electrocatalytically reduced to an unstable U(V) intermediate, then re‐oxidizes to U(VI) in the form of insoluble Na2O(UO3·H2O) x for collection, through reversible single electron transfer processes involving InN x sites. These results provide detailed mechanistic understanding of the uranium extraction process at a molecular level. This work provides a roadmap for the adsorption–electrocatalytic extraction of uranium from seawater, adding to the growing suite of technologies for harvesting valuable metals from the earth's oceans.

High-strength and anti-biofouling nanofiber membranes for enhanced uranium recovery from seawater and wastewater

Ultrathin fibers can increase the contact area between adsorbents and seawater during the uranium extraction process; however, their construction usually aggravates the complex spinning technology and lowers their mechanical strength. Meanwhile, high strength and antifouling ability are essential for ocean adsorbents to withstand the complex natural environment and microbial systems. Herein, we design high-strength and anti-biofouling poly(amidoxime) nanofiber membranes (HA-PAO NFMs) via a supramolecular crosslinking. Bacterial cellulose supplies the NFMs with ultrathin fiber structure, and large amounts of adsorption ligands are immobilized on the framework via the crosslinking with antibacterial ions. Thus, different from other fibers, HA-PAO NFMs achieve ultrathin diameter (20–30 nm), high BET area (51 m2 g−1), and excellent mechanical strength (13.6 MPa). The uranium adsorption capacity reaches to 409 mg-U/g-Ads in the simulated seawater, 99.2% uranium can be removed from the U-contained wastewater, and the adsorption process can be observed by the naked eye due to the significant color changes. The inhibition zones indicate their excellent anti-biofouling ability, which contributes to 1.83 times more uranium extraction amount from natural seawater than the non-antifouling adsorbents. Furthermore, they display a long service life and can be large-scale prepared, and the HA-PAO NFMs have potential in the massive uranium recovery.

Led Based Optical Dip-Probe Sensor for in Situ Monitoring of Uranyl and Uranous Ions in Uranium Extraction Process Stream

Led Based Optical Dip-Probe Sensor for in Situ Monitoring of Uranyl and Uranous Ions in Uranium Extraction Process Stream

Полупромышленные испытания применения окислителей при скважинном выщелачивании гидрогенных руд месторождений Хиагдинского рудного поля

When extracting natural uranium from hydrogenic deposits, one of the problems of development efficiency is the low rate of conversion of a useful component into a productive solution during underground well leaching, which significantly lengthens the life of the field and increases the total cost of obtaining finished products [1; 2]. The object of the research is technological installations for in-situ borehole leaching of hydrogenous ores. The purpose of the research is to consolidate the knowledge obtained in laboratory studies under industrial operating conditions and to develop modes of application of this technology in the development of reserves of hydrogenous ores of Khiagda type. Research objective is to establish the most effective modes of hydrogen peroxide application as an oxidizer. Research methodology is presented by the collection of accumulated information, its mathematical and statistical processing, and development of regulations of the leaching process with hydrogen peroxide; conducting research work and establishing the relationship between the mining, geological, hydrogeological and technological Research methods: mathematical and statistical analysis, semi-industrial tests. The reasons for the low intensity of leaching are both complex mining, geological and hydrogeological conditions for the localization of hydrogenic ores and low groundwater temperature. One of the effective technological techniques for increasing leaching efficiency is the use of chemical activators of the uranium extraction process from ore minerals [10‒14]. Laboratory studies [7] of the use of chemical oxidizers in the ores of the Khiagdinsky ore field deposits have shown that hydrogen peroxide is the most effective activator of leaching. To verify the results of laboratory tests in situ at one of the ore deposits of the Khiagdinskoye deposit, pilot tests of the results of these studies were carried out. As a result of the work performed, it has become possible to establish the optimal modes of sulfuric acid leaching of chiagdin ores using hydrogen peroxide as an activator.

Deciphering the curved profile of uranyl ions at the aqueous-organic interface by atomistic simulations

The acceptance of nuclear energy is due to the safe and clean operation of the reactor along with the proper reprocessing of the aqueous nuclear waste. In that context, extraction of uranyl ion form aqueous solution has an immense importance in the field of fuel reprocessing. The extraction of uranyl ion is the key step on which the efficiency of the reprocessing depends. Tri-isoamyl phosphate (TiAP) is proven to be a potential alternative of Tri-butyl phosphate (TBP) in the Plutonium Uranium Extraction (PUREX) process. Therefore, understanding of PUREX process at the atomistic level using molecular dynamics simulations is of immense practical significance. Therefore, extensive molecular dynamics simulations have been conducted using calibrated all-atom optimized potentials. The simulation studies have been performed for a wide range of nitric acid concentration from 1 M to 8 M. MD studies reveal the importance of interfacial properties on the extraction of uranyl ions. The predicted interface thickness is seen to be increased with acidity whereas the calculated interfacial tension shows the opposite behavior. From the calculated results, it is observed that the capillary part of the total interface thickness is suppressed whereas the intrinsic part is expanded due to the packing of uranyl ions. The uranyl complexes remain adsorbed at the close proximity of the aqueous-organic interface. The predicted distribution constant of uranyl ion with increasing acidity exhibits a “curved profile“ as observed in the experiment. The computed interaction energy using DFT displays that the TiAP-UO22+ interaction energy is much higher compared to the TiAP-HNO3 and TiAP-H2O interaction energies thus support the higher distribution constant of uranyl ion. The high value of negative free energy difference, ΔΔG (ΔGSolvation - ΔGHydration) of uranyl ion in the organic and aqueous phase confirms that the partitioning of uranyl ion to the organic phase through complexation reaction is thermodynamically feasible process.

Does uranyl-TBP complex formation happen at the aqueous-organic interface? Revelation by molecular dynamics simulations

In addition to solvent extraction experiments, the extensive molecular dynamics simulations have been performed for aqueous (water + uranyl ion + nitrate ion + nitric acid) organic (tributyl phosphate (TBP) + dodecane) biphasic systems in order to gain molecular insights of uranium extraction process. The simulation results well corroborate with the experimental observations. An attempt has been made to uncover the location of uranyl-TBP complexation by systematically studying the distribution of the complexes at the interface, mixed phase and the bulk phases. From the distribution constant profile, the extraction of UO2+2 ions to the organic phase was predicted to increase with increase in UO2+2 ion concentration. The experimentally observed bell shaped profile of distribution constant for uranyl extraction vs. acid concentration was first time captured by the MD simulations. The interface thickness was seen to be increased with increase in uranyl concentration. On the other hand, the inverse bell-shaped curve of interfacial thickness was noticed with increasing acid concentration. The extraction of uranyl ions was predicted to be proportional to the interface thickness. Finally, the stoichiometry distribution of UO2+2ions and UO2+2-TBP complex, their hydration characteristics, and structural orientation was explored in the different zones of biphasic system. The MD results show that the UO2+2-TBP complexation happens at the interface not in the organic phase as recently reported by the vibrational sum frequency generation experiment. However, reorganization of UO2+2-TBP complex was observed while migration from interface to the bulk organic phase. More, simulations and experimental studies are needed further to resolve the issue of uranyl ion complexation at the interface.

Morphological Variations During Carbonate Leaching of Uranium from Indian Alkaline Host Rocks

Leaching plays a pivotal role in uranium extraction process. The intrinsic behavior of the industrial-scale leaching process is governed by microscopic phenomena such as microstructure of uranium and gangue minerals in the ore, diffusion and chemical reactions between molecules of solvent and solid phase during leaching. The present study includes in-depth microscopic investigations on morphological changes that occur during leaching of pure materials and synthetic mixture representing Indian uranium ores hosted in alkaline rocks vis-a-vis actual ores. Leaching phenomenon was analyzed with the aid of extensive characterization studies carried out on several feed and leached samples using optical microscope, X-ray diffractometer and scanning electron microscope. The dissimilar leaching behavior of Tummalapalle and Gogi uranium ores in carbonate media could be attributed to the nature of uranium mineralization and the association of uranium values with pyrite, a reactive gangue mineral, present in the ores. Leaching efficiencies and morphological changes observed were corroborated.

Process intensification applied to spent nuclear fuel reprocessing: An alternative flowsheet using small channels

Commercial plants for spent nuclear fuel reprocessing rely on the Plutonium Uranium Extraction (PUREX) process, based on traditional liquid–liquid extraction technologies. In this paper, an alternative flowsheet for spent nuclear fuel reprocessing is proposed, based on small-scale extractors to overcome some of the issues related to the conventional technologies, such as solvent degradation, size and nuclear criticality control. The main goal of the process is to preclude the risk of nuclear proliferation, hence a mixed uranium/plutonium oxide is produced instead of pure plutonium.A superstructure optimisation based framework has been used to identify a process with several benefits over the conventional process. Novel flow configurations and organic solvent composition have been investigated. A large number of components and chemical reactions are included in the framework. The resulting model is a mixed integer nonlinear optimisation problem, implemented in the General Algebraic Modeling System (GAMS).The most promising flowsheet identified is more cost effective than the conventional one. Furthermore, advantages in terms of safety and separation efficiency have been achieved. It was found that increasing the inner diameter of the small channels up to 2.5 mm, as well as increasing the tributyl phosphate fraction in the organic solvent, are advantageous.

Life-cycle assessment of solar integrated mining processes: A sustainable future

The negative impact of the mining industries on climate change, human health and ecosystems, arises from extensive use of fossil fuels. This could be mitigated by the integration of solar energy systems into mining processes, such as the use of solar industrial process heating systems in low-temperature mining processes. This paper estimates the resultant environmental impacts, which could result from the partial use of solar process heating in the aluminum, copper, ilmenite, rutile, lead, nickel, and uranium mining and extraction processes. The extensive analysis presented here contains multiple scenarios such as using flat plate solar collector and evacuated tube solar collector for process heat generation, including the base case scenario using fossil fuels. The novel analysis has quantified the overall reduction of environmental impacts on different categories of aquatic ecotoxicity, terrestrial ecotoxicity, carcinogens, non-carcinogens, and global warming. The analysis is done using SimaPro (version 8.5) utilising the IMPACT 2002 + method for 15 midpoints indicator-based categories and four endpoint indicator-based categories. The analysis results reveal valuable information regarding comparative impacts between the two types of solar collector considered and show that evacuated tube collectors would be more beneficial for environmental emission reduction.

Dissolution behaviour of simulated MOX nuclear fuel pellets in nitric acid medium

Data on the kinetics of dissolution of (U, Pu) mixed oxide (MOX) fuel pellets in nitric acid is an essential information required for the design of continuous dissolution system for the reprocessing of fast reactor spent fuel employing the plutonium uranium extraction (PUREX) process. In this article, the results obtained from a systematic investigation carried out on the dissolution of solid solutions of simulated (U, Ce) MOX pellets in nitric acid, with Ce as the non-radioactive surrogate of Pu, is presented. The influence of initial concentration of nitric acid, rate of mixing and temperature have been studied under typical PUREX process conditions. The apparent activation energy was found to be about 26 kJ/mol/K. The composition of the gases liberated (NOX) during dissolution was measured which is required for understanding the mechanism of the reaction.

Comparative life-cycle assessment of uranium extraction processes

This study assessed the environmental impacts of uranium extraction through three different mining process namely open-pit, underground, and in-situ leaching. The study is carried out through life-cycle impact assessment by using the International Reference Life Cycle Data System (ILCD) method, for 14 significant impact categories; the major categories with significant results are ionizing radiation, climate change, human toxicity, ecotoxicity, and eutrophication. Impact assessment through the Cumulative Energy Demand (CED) method is also carried out to assess the usage of renewable and non-renewable sources of energy in uranium extraction processes. All analysis is carried out for 1 kg uranium production through three different processes by using heavy fuel and diesel as the energy source. The comparative impact-assessment results for the open-pit mining method, underground mining, and in-situ leaching mining methods are presented and discussed in detail. Furthermore, a sensitivity analysis has been carried out to rationalize the linear relationship between the materials or fuels responsible for environmental impacts and sustainability. Three different scenarios are assessed including the base case scenario of the uranium extraction process. Sensitivity analysis results reveal the effect of fossil fuel based energy generation sources is the primary factor for causing environmental impacts during the uranium extraction routes.

Investigations on the complete removal of iron(III) interference on the uranium(VI) extraction from sulfate leach liquor using Alamine 336 in kerosene

Abstract Uranyl sulfate obtained by uranium ore leaching of an industrial sample deposit of Gachin site was used for uranium separation by the solvent extraction technique. The presence of other elements in the sulfate leach liquors has a negative impact on the uranium extraction process using Alamine 336; therefore, the operating costs are increased. In this study, the separation of uranium(VI) and iron(III) by Alamine 336 and kerosene have been examined as an extractant and a diluent, respectively. For this purpose, the effects of operating parameters on the extraction process such as Alamine 336 concentration, modifier concentration, contact time, initial aqueous pH, sulfate ion concentration, temperature, and stripping agents were investigated. Also, the complete removal of iron(III) interference from the sulfate leach liquor before the extraction step has been studied with reducing agents. The equilibrium constants and stoichiometric coefficients for uranium and iron extraction with Alamine 336 in the sulfate leach liquors were calculated. Likewise, the values of the thermodynamic parameters such as Gibbs energy, enthalpy and entropy were determined to prove the exothermic and spontaneous reactions. The mentioned procedure is proposed for the uranium separation from the impurities in the sulfate ores using tertiary amine for production of purified uranium.

Molecular dynamics simulation for the test of calibrated OPLS-AA force field for binary liquid mixture of tri-iso-amyl phosphate and n-dodecane.

Tri-isoamyl phosphate (TiAP) has been proposed to be an alternative for tri-butyl phosphate (TBP) in the Plutonium Uranium Extraction (PUREX) process. Recently, we have successfully calibrated and tested all-atom optimized potentials for liquid simulations using Mulliken partial charges for pure TiAP, TBP, and dodecane by performing molecular dynamics (MD) simulation. It is of immense importance to extend this potential for the various molecular properties of TiAP and TiAP/n-dodecane binary mixtures using MD simulation. Earlier, efforts were devoted to find out a suitable force field which can explain both structural and dynamical properties by empirical parameterization. Therefore, the present MD study reports the structural, dynamical, and thermodynamical properties with different mole fractions of TiAP-dodecane mixtures at the entire range of mole fraction of 0-1 employing our calibrated Mulliken embedded optimized potentials for liquid simulation (OPLS) force field. The calculated electric dipole moment of TiAP was seen to be almost unaffected by the TiAP concentration in the dodecane diluent. The calculated liquid densities of the TiAP-dodecane mixture are in good agreement with the experimental data. The mixture densities at different temperatures are also studied which was found to be reduced with temperature as expected. The plot of diffusivities for TiAP and dodecane against mole fraction in the binary mixture intersects at a composition in the range of 25%-30% of TiAP in dodecane, which is very much closer to the TBP/n-dodecane composition used in the PUREX process. The excess volume of mixing was found to be positive for the entire range of mole fraction and the excess enthalpy of mixing was shown to be endothermic for the TBP/n-dodecane mixture as well as TiAP/n-dodecane mixture as reported experimentally. The spatial pair correlation functions are evaluated between TiAP-TiAP and TiAP-dodecane molecules. Further, shear viscosity has been computed by performing the non-equilibrium molecular dynamics employing the periodic perturbation method. The calculated shear viscosity of the binary mixture is found to be in excellent agreement with the experimental values. The use of the newly calibrated OPLS force field embedding Mulliken charges is shown to be equally reliable in predicting the structural and dynamical properties for the mixture without incorporating any arbitrary scaling in the force field or Lennard-Jones parameters. Further, the present MD simulation results demonstrate that the Stokes-Einstein relation breaks down at the molecular level. The present methodology might be adopted to evaluate the liquid state properties of an aqueous-organic biphasic system, which is of great significance in the interfacial science and technology.