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  • 1.
    Ahuja, Dipali
    et al.
    Univ Limerick, Synth & Solid State Pharmaceut Ctr, Bernal Inst, Dept Chem Sci, Castletroy, Co Limerick, Ireland..
    Svärd, Michael
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemical Engineering, Transport Phenomena. Univ Limerick, Synth & Solid State Pharmaceut Ctr, Bernal Inst, Dept Chem Sci, Castletroy, Co Limerick, Ireland..
    Rasmuson, Åke C.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemical Engineering, Transport Phenomena. Univ Limerick, Synth & Solid State Pharmaceut Ctr, Bernal Inst, Dept Chem Sci, Castletroy, Co Limerick, Ireland..
    Investigation of solid-liquid phase diagrams of the sulfamethazine-salicylic acid co-crystal2019In: CrystEngComm, ISSN 1466-8033, E-ISSN 1466-8033, Vol. 21, no 18, p. 2863-2874Article in journal (Refereed)
    Abstract [en]

    The influence of temperature and solvent on the solid-liquid phase diagram of the 1 : 1 sulfamethazinesalicylic acid co-crystal has been investigated. Ternary phase diagrams of this co-crystal system have been constructed in three solvents: methanol, acetonitrile and a 7 : 3 (v/v) dimethylsulfoxide-methanol mixture, at three temperatures. The system exhibits congruent dissolution in acetonitrile and the co-crystal solubility has been determined by a gravimetric technique. The Gibbs energy of co-crystal formation from the respective solid components has been estimated from solubility data, together with the corresponding enthalpic and entropic component terms. The Gibbs energy of formation ranges from -5.7 to -7.7 kJ mol -1, with the stability increasing with temperature. In methanol and the DMSO-methanol mixture, the co-crystal dissolves incongruently. It is shown that the solubility ratio of the pure components cannot be used to predict with confidence whether the co-crystal will dissolve congruently or incongruently. The size of the region where the co-crystal is the only stable solid phase is inversely related to the pure component solubility ratio of salicylic acid and sulfamethazine.

  • 2.
    Alemrajabi, Mahmood
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemical Engineering, Transport Phenomena.
    Recovery of Rare Earth Elements from an Apatite Concentrate2018Doctoral thesis, comprehensive summary (Other academic)
    Abstract [en]

    Rare earth elements (REE) are a group of 17 elements including lanthanides, yttrium and scandium; which are found in a variety of classes of minerals worldwide. The criticality of the application, lack of high grade and economically feasible REE resources and a monopolistic supply situation has raised significant attention in recovery of these metals from low grade ores and waste materials. In this thesis, the recovery of REE from an apatite concentrate, containing 0.5 mass% of REE, within the nitrophosphate route of fertilizer production has been investigated. Most of the REE (≥ 95%) content can be recovered into a phosphate precipitate with almost 30 mass% REE. Different processes have been developed to convert the REE phosphate precipitate into a more soluble form to obtain a solution suitable for further REE purification and individual separation. It has been shown that after reprecipitation of the REE phosphate concentrate as REE sodium double sulphate and then transformation into a REE hydroxide concentrate, a solution containing 45g/L REE free of Ca, Fe and P can be obtained. The results suggest that the apatite waste after processing of iron ore have the potential to be a very important source for REE in Europe and that the economy is strongly supported by the simultaneous extraction of phosphorous.

    The potential of using hollow fiber supported liquid membrane (HFSLM) extraction in individual and group separation of REE has been investigated. A hollow fiber supported liquid membrane plant in pilot scale has been operated according to the three main configurations: standard hollow fiber supported liquid membrane technology (HFSLM); hollow fiber renewal liquid membrane technology (HFRSLM) and emulsion pertraction technology (EPT). The standard HFSLM operation is more selective than HFRSLM and EPT, while higher metal transport rate is observed in EPT followed by HFRSLM and HFSLM. The HFRLM configuration helps to maintain the performance of the liquid membrane.

  • 3.
    Ashour, Radwa
    et al.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemical Engineering. Nuclear Materials Authority, P.O. Box 530, 11381 El Maadi, Cairo, Egypt.
    Samouhos, Michail
    Swedish University of Agricultural Sciences, Department of Molecular Sciences, Uppsala BioCentre.
    Polido Legaria, Elizabeth
    Swedish University of Agricultural Sciences, Department of Molecular Sciences, Uppsala BioCentre.
    Svärd, Michael
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemical Engineering, Transport Phenomena.
    Högblom, Joakim
    AkzoNobel, Pulp and Performance Chemicals AB.
    Forsberg, Kerstin
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemical Engineering.
    Palmlöf, Magnus
    Kessler, Vadim G.
    Swedish University of Agricultural Sciences, Department of Molecular Sciences, Uppsala BioCentre.
    Seisenbaeva, Gulaim A.
    Swedish University of Agricultural Sciences, Department of Molecular Sciences, Uppsala BioCentre.
    Rasmuson, Åke C.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemical Engineering.
    DTPA-Functionalized Silica Nano- and Microparticles for Adsorption and Chromatographic Separation of Rare Earth Elements2018In: ACS Sustainable Chemistry & Engineering, ISSN 2168-0485, Vol. 6, no 5, p. 6889-6900Article in journal (Refereed)
    Abstract [en]

    Silica nanoparticles and porous microparticles have been successfully functionalized with a monolayer of DTPA-derived ligands. The ligand grafting is chemically robust and does not appreciably influence the morphology or the structure of the material. The produced particles exhibit quick kinetics and high capacity for REE adsorption. The feasibility of using the DTPA-functionalized microparticles for chromatographic separation of rare earth elements has been investigated for different sample concentrations, elution modes, eluent concentrations, eluent flow rates, and column temperatures. Good separation of the La(III), Ce(III), Pr(III), Nd(III), and Dy(III) ions was achieved using HNO3 as eluent using a linear concentration gradient from 0 to 0.15 M over 55 min. The long-term performance of the functionalized column has been verified, with very little deterioration recorded over more than 50 experiments. The results of this study demonstrate the potential for using DTPA-functionalized silica particles in a chromatographic process for separating these valuable elements from waste sources, as an environmentally preferable alternative to standard solvent-intensive processes.

  • 4.
    Croker, Denise
    et al.
    Chemical and Environmental Science, University of Limerick, Ireland.
    Foreman, Michael
    University of Cork, Ireland.
    Hogan, Bridget
    University of Cork, Ireland.
    Maguire, Nuala
    University of Cork, Ireland.
    Curtis, Elcoate
    University of Cork, Ireland.
    Hodnett, Kieran
    Chemical and Environmental Science, University of Limerick, Ireland.
    Maguire, Anita
    University of Cork, Ireland.
    Rasmuson, Åke C.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemical Engineering, Transport Phenomena. Univ Limerick, Ireland.
    Lawrence, Simon
    University of Cork, Ireland.
    Understanding the p-toluenesulfonamide / triphenylphosphine oxide crystal chemistry: a new 1:1 cocrystal and ternary phase diagram2012In: Crystal Growth & Design, ISSN 1528-7483, E-ISSN 1528-7505, Vol. 12, no 2, p. 869-875Article in journal (Refereed)
    Abstract [en]

    A novel 1:1 cocrystal between p-toluenesulfonamide and triphenylphosphine oxide has been prepared and structurally characterized. This 1:1 cocrystal was observed to form during solid state grinding experiments, with subsequent formation of a known 3:2 cocrystal in the presence of excess sulfonamide. Both cocrystals are stable in the solid state. The ternary phase diagram for the two coformers was constructed in two different solvents: acetonitrile and dichloromethane. Examination of these diagrams clarified solution crystallization of both the newly discovered 1:1 cocrystal and the previously reported 3:2 cocrystal, and identified regions of stability for each cocrystal in each solvent. The choice of solvent was found to have a significant effect on the position of the solid state regions within a cocrystal system.

  • 5.
    Korkmaz, Kivanc
    et al.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemical Engineering, Transport Phenomena.
    Alemrajabi, Mahmood
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemical Engineering, Transport Phenomena.
    Rasmuson, Åke C.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemical Engineering.
    Forsberg, Kerstin
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemical Engineering, Resource recovery.
    Recoveries of Valuable Metals from Spent Nickel Metal Hydride Vehicle Batteries via Sulfation, Selective Roasting, and Water Leaching2018In: Journal of Sustainable Metallurgy, ISSN 2199-3823, Vol. 4, no 3, p. 313-325Article in journal (Refereed)
    Abstract [en]

    The recoveries of rare earth elements (REEs), nickel, and cobalt from hybrid electric vehicle batteries by sulfation, selective roasting, and water leaching have been studied. The cathode and anode materials of a Panasonic Prismatic Module nickel metal hydride (NiMH) battery were used in the study. The optimal conditions for each step of the process were determined by performing lab-scale experiments. It was found that 8 mol/L of sulfuric acid was sufficient for the sulfation with a solid-to-liquid ratio of 1/5. The optimal roasting conditions was determined to be 850 °C for 2 h. Under optimal conditions, 96% of the REEs could be obtained in the aqueous phase with negligible contamination of Ni and Co. The Ni and Co remained in solid phase as oxides together with traces of aluminum, zinc, and iron oxides. This method provides a way for the separation of the REEs from nickel, cobalt, and other elements present in the NiMH battery, into a leachate suitable for further processing.

  • 6.
    Soto, Rodrigo
    et al.
    Univ Limerick, Dept Chem & Environm Sci, Synth & Solid State Pharmaceut Ctr SSPC, Bernal Inst, Limerick V94 T9PX, Ireland..
    Rasmuson, Åke C.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemical Engineering, Transport Phenomena. Univ Limerick, Dept Chem & Environm Sci, Synth & Solid State Pharmaceut Ctr SSPC, Bernal Inst, Limerick V94 T9PX, Ireland.
    Crystal Growth Kinetics of Piracetam Polymorphs in Ethanol and Isopropanol2019In: Crystal Growth & Design, ISSN 1528-7483, E-ISSN 1528-7505, Vol. 19, no 8, p. 4273-4286Article in journal (Refereed)
    Abstract [en]

    The crystal growth kinetics of two different polymorphs of Piracetam have been investigated in ethanol and isopropanol. Isothermal seeded desupersaturation experiments were carried out at supersaturation ratios below 1.2 within the range of temperature 283-308 K. Liquid concentration was determined by in situ ATR-FTIR spectroscopy by a calibration-free method using principal component analysis. The power law equation and the BCF and B+S models were fitted to the experimental desupersaturation data by nonlinear optimization. The growth rates ranged 10(-7)-10(-8) m/s, the growth rate order is clearly higher than unity, and the activation energies are in the range 39-66 kJ/mol for all the systems studied suggesting surface integration control. The growth of the metastable polymorph is faster than that of the stable form in both solvents. The crystal growth proceeds faster in ethanol than in isopropanol for both polymorphs. The solid-liquid interfacial energy is lower for the metastable form and is for both forms lower in ethanol than in isopropanol. The surface diffusion mass transfer rate is higher for the metastable form compared to the stable form and higher in ethanol than in isopropanol.

  • 7.
    Svärd, Michael
    et al.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemical Engineering, Transport Phenomena.
    Krishna, Gamidi Rama
    Rasmuson, Åke C.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemical Engineering, Transport Phenomena.
    Synthesis, crystallisation and thermodynamics of two polymorphs of a new derivative of meglumine: 1-(2,2,3-trimethyl-1,3-oxazolidin-5-yl)-butane-1,2,3,4-tetrol2018In: CrystEngComm, ISSN 1466-8033, E-ISSN 1466-8033, Vol. 20, no 1, p. 88-95Article in journal (Refereed)
    Abstract [en]

    A new compound, 1-(2,2,3-trimethyl-1,3-oxazolidin-5-yl)-butane-1,2,3,4-tetrol, has been discovered, described, and its crystal polymorphism investigated. The crystal structures of two polymorphs have been solved with single-crystal X-ray diffraction. The molecule is chiral with four stereo centers, and both polymorphs crystallise in the non-centrosymmetric orthorhombic, chiral P2(1)2(1)2(1) space group, with one molecule in the asymmetric unit. In both structures the molecules are arranged three dimensionally in an interlocked manner, stabilized by strong O-H center dot center dot center dot O and weaker C-H center dot center dot center dot O and pi center dot center dot center dot pi interactions. The polymorphs have been characterized by X-ray powder diffraction (XRPD) and infrared spectroscopy (IR). The thermodynamic stability relationship between the polymorphs from 280 K up to the melting points has been quantitatively determined by differential scanning calorimetry (DSC), through measurement of melting points, heats of fusion, and heat capacities of the solid phases and the supercooled melt. It is established that the relationship is most likely monotropic, with one polymorph (FI) stable throughout the entire evaluated temperature range. The stability relationship at room temperature has been confirmed by a slurry conversion experiment.

  • 8.
    Svärd, Michael
    et al.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemical Engineering, Transport Phenomena.
    Zeng, Lai
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemical Engineering, Transport Phenomena.
    Valavi, M.
    Krishna, G. R.
    Rasmuson, Åke C.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemical Engineering, Transport Phenomena.
    Solid and Solution State Thermodynamics of Polymorphs of Butamben (Butyl 4-Aminobenzoate) in Pure Organic Solvents2019In: Journal of Pharmaceutical Sciences, ISSN 0022-3549, E-ISSN 1520-6017, Vol. 108, no 7, p. 2377-2382Article in journal (Refereed)
    Abstract [en]

    The solubility of butamben has been measured gravimetrically in pure methanol, 1-propanol, 2-propanol, 1-butanol, and toluene over the temperature range 268-298 K. Polymorph transition and melting temperatures, associated enthalpy changes, and the heat capacity of the solid forms and the supercooled melt have been measured by differential scanning calorimetry. Based on extrapolated calorimetric data, the Gibbs energy, enthalpy and entropy of fusion, and the activity of solid butamben (the ideal solubility) have been calculated from below ambient temperature up to the melting point. Activity coefficients of butamben at equilibrium in the different solvents have been estimated from solubility data and the activity of the solid, revealing that all investigated systems exhibit positive deviation from Raoult's law. Solubility data are well correlated by a semiempirical regression model. On a mass basis, the solubility is clearly higher in methanol than in the other solvents, but mole fraction solubilities are very similar across all 5 solvents. The 2 known polymorphs are enantiotropically related, and the transition point is located at 283 K. Polymorph interconversions occur within 0.3 K of the transition point even in the solid state, and the 2 forms exhibit strong similarities in investigated properties.

  • 9.
    Zeglinski, Jacek
    et al.
    Univ Limerick, Synth & Solid State Pharmaceut Ctr, Bernal Inst, Dept Chem Sci, Limerick V94 T9PX, Ireland..
    Kuhs, Manuel
    Univ Limerick, Synth & Solid State Pharmaceut Ctr, Bernal Inst, Dept Chem Sci, Limerick V94 T9PX, Ireland..
    Devi, K. Renuka
    Univ Limerick, Synth & Solid State Pharmaceut Ctr, Bernal Inst, Dept Chem Sci, Limerick V94 T9PX, Ireland..
    Khamar, Dikshitkumar
    Univ Limerick, Synth & Solid State Pharmaceut Ctr, Bernal Inst, Dept Chem Sci, Limerick V94 T9PX, Ireland..
    Hegarty, Avril C.
    Univ Limerick, Dept Math & Stat, MACSI, Limerick, Ireland..
    Thompson, Damien
    Univ Limerick, Synth & Solid State Pharmaceut Ctr, Bernal Inst, Dept Chem Sci, Limerick V94 T9PX, Ireland.;Univ Limerick, Dept Phys & Energy, Limerick, Ireland..
    Rasmuson, Åke C.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemical Engineering, Transport Phenomena.
    Probing Crystal Nucleation of Fenoxycarb from Solution through the Effect of Solvent2019In: Crystal Growth & Design, ISSN 1528-7483, E-ISSN 1528-7505, Vol. 19, no 4, p. 2037-2049Article in journal (Refereed)
    Abstract [en]

    Induction time experiments, spectroscopic and calorimetric analysis, and molecular modeling were used to probe the influence of solvent on the crystal nucleation of fenoxycarb (FC), a medium-sized, flexible organic molecule. A total of 800 induction times covering a range of supersaturations and crystallization temperatures in four different solvents were measured to elucidate the relative ease of nucleation. To achieve similar induction times, the required thermodynamic driving force, RT In S, increases in the order: ethyl acetate < toluene < ethanol < isopropanol. This is roughly matched by the order of interfacial energies calculated using the classical nucleation theory. Solvent solute interaction strengths were estimated using three methods: solvent-solute enthalpies derived from calorimetric solution enthalpies, solvent-solute interactions from molecular dynamics simulations, and the FTIR shifts in the carbonyl stretching corresponding to the solvent solute interaction. The three methods gave an overall order of solvent solute interactions increasing in the order toluene < ethyl acetate < alcohols. Thus, with the exception of FC in toluene, it is found that the nucleation difficulty increases with stronger binding of the solvent to the solute.

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