Juan A. Labarta

University of Alicante | UA · Departamento de Ingeniería Química. Instituto de Ingerienía de Procesos Químicos

The analysis of residue curve maps is essential to know the VLE behavior of a ternary mixture, the possible existence of distillation boundaries and therefore different distillation regions in the ternary composition diagram, and the corresponding areas where the different distillation products are located. All this knowledge is necessary for the c...

The adequate correlation of experimental phase equilibrium data by using any thermodynamic model represents a key point for the rigorous design of the chemical processes. However, this data correlation process remains a challenging problem, due to the high nonlinearity of the models used and the consequent problems of convergence. The present work...

Similar to previous MatLab Graphical User Interfaces (GUI’s) developed to systematically check the consistency of LLE data correlation results, GMcal_TieLinesLL (v.2.2) [http://rua.ua.es/dspace/handle/10045/51725], or Boundaries_LL_NRTL [http://hdl.handle.net/10045/121471] for the analysis of the miscibility boundaries that the NRTL model present,...

TOPOLOGICAL ANALYSIS OF THE GM FUNCTION IN LIQUID-LIQUID EQUILIBRIUM CORRELATION DATA FOR TERNARY AND BINARY SYSTEMS (NEW VERSION 2.2). RUA 2022: http://hdl.handle.net/10045/51725 A single and very easy to use Graphical User Interface (GMcal_TieLinesLL) based on the topological information contained in the Gibbs energy of mixing function has bee...

In a similar way to the previous Graphical User Interface (GUI) developed to systematically check the consistency of LLE data correlation results, GMcal_TieLinesLL v.2.2 [http://rua.ua.es/dspace/handle/10045/51725], this second Graphical User Interface (Boundaries_LL_NRTL: http://hdl.handle.net/10045/121471) has been developed as a friendly tool fo...

The separation of multiple feed streams with some common components using sequences of distillation columns produces a rich space of alternatives that must be considered. In this work, we present the main structural characteristics of sequences generated when we want to take advantage of the synergies of common components in multiple feed streams t...

Wastewater management is one of the main hurdles encountered by the shale gas industry for boosting overall process cost-effectiveness while reducing environmental impacts. In this light, this paper introduces a new multi-objective model for the thermo-economic and environmental optimization of solar-based zero-liquid discharge (ZLD) desalination s...

Three pyridinium-based ionic liquids (ILs) were adopted to extract isopropanol (IPA) from its aqueous mixture for investigating the potential of these ILs in the separation of a (water + IPA) azeotropic mixture. The liquid-liquid equilibrium values for the mixtures (water + IPA + ILs) was determined at 298.15 K. The selectivity and distribution coe...

To separate the azeotropic mixture n-butyl acetate and n-butanol by liquid-liquid extraction, three ionic liquids (ILs) 1-ethyl-3-methylimidazolium dihydrogen phosphate ([Emim]H2PO4), 1-butyl-3-methylimidazolium dihydrogen phosphate ([Bmim]H2PO4) and 1-hexyl-3-methylimidazolium dihydrogen phosphate ([Hmim]H2PO4) were adopted as extractants. The liq...

In this work, LLE data at different temperatures have been correlated for 30 binary systems that presented different miscibility behaviour: 15 upper critical solution temperature (UCST), 5 critical solution temperature (LCST) and 10 closed loop LLE region systems. The NRTL model along with an expression frequently used in literature for the tempera...

As valuable chemical materials, the heterocyclic nitrogen compounds are widely found in nature, and they are in common use. In this paper, the multiscale interaction mechanisms between 1-ethyl-3-methylimidazolium nitrate ([emim][NO3]) and representative heterocyclic nitrogen compounds (pyrrole and indole) during the extraction process are investiga...

This paper introduces a comprehensive study of the Life Cycle Impact Assessment (LCIA) of water management in shale gas exploitation. First, we present a comprehensive study of wastewater treatment in the shale gas extraction, including the most common technologies for the pretreatment and three different desalination technologies of recent interes...

In this work, we address the problem of synthesizing sequences of distillation columns to sharply separate the components of multiple feeds of zeotropic mixtures in which each feed share at least one component with at least another feed. We show that the space of feasible alternatives can be characterized by extending the concept of basic separatio...

For separating azeotropic mixture 2,2,3,3-tetrafluoro-1-propanol (TFP) and water, two kinds of imidazolium-based ionic liquids 1-hexyl-3-methylimidazolium trifluoromethanesulfonate ([HMIM][OTf]) and 1-octyl-3-methylimidazolium trifluoromethanesulfonate ([OMIM][OTf]) were adopted to separate TFP and water. The liquid-liquid equilibrium behavior for...

Animal by-products consist in parts of animals or products of animal origin not intended for human consumption. The recovery and treatment of this kind of waste is a challenging problem due to their high volume and heterogeneous nature. In this sense, previous studies have shown that hydrothermal liquefaction (HTL) can be a viable technology for tr...

Ionic liquids (ILs) can be recycled as extractants for their low vapor pressure and volatility. More and more applications are applied to the separation of industrial organic matter. The industrial production of ILs has gradually been realized, which also widens the way for the application of ILs. In this work, the liquid-liquid extraction of cyclo...

In this work, a mixed‐integer linear programming (MILP) model is developed to address optimal shale gas‐water management strategies among shale gas companies that operate relatively close. The objective is to compute a distribution of water‐related costs and profit among shale companies to achieve a stable agreement on cooperation among them that a...

The necessity of using a pressure (P) or temperature (T) dependence in the Gibbs energy of mixing of the liquid phase (g M,L ) for some isothermal (or isobaric) VLE data sets, respectively, is discussed in this paper. A graphical representation, directly obtained from the experimental data, is proposed as a method to clearly classify the behaviour...

Thermal membrane distillation (MD) is an emerging technology to desalinate high-salinity wastewaters, including shale gas produced water to reduce the corresponding water footprint of fracturing operations. In this work, we introduce a rigorous optimization model with energy recovery for the synthesis of multistage direct contact membrane distillat...

Shale gas has drawn increasing investments as an unconventional primary resource to renovate the global energy market. Over the last decade, factors linked to supply reliability and the recent developments in horizontal drilling and hydraulic fracturing—or “fracking”—technologies have boosted the natural gas production from tight shale formations....

For separating the azeotrope of dimethyl carbonate (DMC) and ethanol, four imidazolium-based ionic liquids were selected as extractants. The liquid-liquid equilibrium data for the ternary systems DMC + ethanol + ILs were determined at 298.15 K under pressure of 101.3 kPa. The effect of ILs anions and the alkyl chain length of the cations on the liq...

To address water planning decisions in shale gas operations, we present a novel water management optimization model that explicitly takes into account the effect of high concentration of total dissolved solids (TDS), and its temporal variation in the impaired water. The model comprises different water management strategies: a) direct wastewater reu...

Running vapor-liquid equilibrium (VLE) data correlation with interaction parameters independent of temperature is a common practice that may lead to incongruous situations, which may remain unnoticed. A non-negligible number of VLE data sets for binary systems appear very poorly correlated in literature by using any of the existing models with cons...

Natural gas exploration from unconventional shale formations, known as "shale gas," has recently arisen as an appealing energy supply to meet the increasing worldwide demand. During the last decade, development of horizontal drilling and hydraulic fracturing ("fracking") technologies have allowed the cost-effective gas exploration from previously i...

The recovery and purification of methanol from its mixtures is of great importance; to this end, liquid-liquid extraction is an effective method for the separation of azeotropes. In this work, three imidazolium-based ionic liquids were used to separate a hexane-methanol azeotropic mixture, and the ternary liquid-liquid equilibria (LLE) data for the...

In this work, we introduce a non-convex MINLP optimization model for water management in shale gas production. The superstructure includes: reuse/recycle in the same or neighboring wellpad, treatment in mobile units or in centralized water treatment (CWT) facility, or transport to Class II disposal wells. We consider four different water qualities:...

Environmental impacts related to increasing greenhouse gas emissions and depletion of fossil-fuel reserves and water resources are major global concerns. In this work, we introduce a new multi-objective optimization model for simultaneous synthesis of zero-emission desalination plants driven by renewable energy. The system is particularly developed...

Optimal flowback water desalination is critical to improve overall efficiency and sustainability of shale gas production. Nonetheless, great uncertainty in well data from shale plays strongly hinders the design task. In this work, we introduce a new stochastic multiscenario optimization model for the robust design of desalination systems under unce...

In this work, we analyze the effect of shale gas well data uncertainty on the multi-objective optimization of a multistage direct contact membrane distillation (DCMD) model. The uncertain parameters, flowrate and salt concentration of the flowback water, are modelled by a set of correlated scenarios. A bi-criterion stochastic MINLP was formulated t...

One of the challenges for the future of the shale gas production industry is the water management due to the large demand of water for wells drilling and fracturing and the high volumes of liquid effluent produced. On-site treatment is a convenient option for the reuse of the shale wastewater as drilling water for subsequent wells, which simultaneo...

Life Cycle Assessment (LCA) and Life Cycle Cost (LCC) for an Animal By Products (ABP) hydrothermal liquefaction (HTL) plant and conventional pyrolysis plant have been developed from the experimental data obtained at laboratory scale. The costs of the plants as well as the environmental impacts produced have been compared.

The correlation of experimental equilibrium data by using any thermodynamic model is an essential task in order to allow the optimal design or simulation of the equipment or processess where that equilibrium is present. In this sense, the quality of the calculations made, especially in liquid-liquid equilibrium systems, depends strongly on the accu...

Sustainable and efficient desalination is required to treat the large amounts of high-salinity flowback water from shale gas extraction. Nevertheless, uncertainty associated with well data (including water flowrates and salinities) strongly hampers the process design task. In this work, we introduce a new optimization model for the synthesis of zer...

Shale gas has emerged as a potential resource to transform the global energy market. Nevertheless, gas extraction from tight shale formations is only possible after horizontal drilling and hydraulic fracturing, which generally demand large amounts of water. Part of the ejected fracturing fluid returns to the surface as flowback water, containing a...

In this work we present a methodology that transform insights from the conceptual design of intensified thermally coupled distillation in a set of logical expressions and mathematical models that can be integrated in a mathematical programming environment with the objective of systematically generate column sequences with a reduced number of actual...

http://hdl.handle.net/10045/5990 El presente trabajo pretende mostrar la utilización de una herramienta gráfica para consolidar, por ejemplo en estudios de Ingeniería Química y Química, los aspectos fundamentales del cálculo del equilibrio entre fases condensadas y el criterio de isoactividad, necesarios para la correcta utilización de cualquier mo...

Repositorio Institucional RUA: http://hdl.handle.net/10045/60589

Repositorio Institucional RUA: http://hdl.handle.net/10045/59927

This paper introduces a new optimization model for the single and multiple-effect evaporation (SEE/MEE) systems design, including vapor recompression cycle and thermal integration. The SEE/MEE model is especially developed for shale gas flowback water desalination. A superstructure is proposed to solve the problem, comprising several evaporation ef...

The review of a representative number of papers published in recent years that include the correlation of experimental liquid-liquid equilibrium (LLE) data has been carried out, after detecting serious inconsistencies in some of the parameters recently published. The result of this analysis shows that surprisingly many published parameters and calc...

Shale gas has recently emerged as a promising energy source to face the increasing global demand. This paper introduces a new rigorous optimization model for the simultaneous synthesis of single and multiple-effect evaporation (SEE/MEE) systems, considering mechanical vapor recompression (MVR) and energy recovery. The proposed model has been especi...

In this paper, we describe a nonlinear programming model to determine the optimal balance of feedstocks to manufacture multiple polymer grades in a polypropylene production facility. The main units of the process are a distillation column and a polymerization reactor, for which accurate short-cut process models were developed. Both a single and mul...

The difficulty in achieving a good thermodynamic description of phase equilibria is finding a model that can be extended to a large variety of chemical families and conditions. This problem worsens in the case of systems containing more than two phases or involving complex compounds such as ionic liquids. However, there are interesting applications...

En estos años de impartición de los grados, todos los miembros de la red docente hemos comprobado cómo, curso a curso, el nivel del alumnado, sobre todo en áreas como Física, Química y Matemáticas iba disminuyendo y cada vez era más difícil conseguir que asimilaran conceptos complejos y que mantuvieran un alto nivel de motivación para el aprendizaj...

Ponchon-Savarit is a classical graphical method for the design of binary distillation columns. This method is still widely used, mainly with didactical purposes, though it is also valid for preliminary calculations. Nevertheless, no complete description has been found in books and situations such as different thermal feed conditions, multiple feeds...

The analysis has been carried out of the possible theoretical types of ternary systems regarding the distillation boundaries, for systems involving up to three binary azeotropes and one ternary azeotrope. The study reveals that there are some of these theoretical behaviors that classical activity coefficient models such as NRTL cannot predict. The...

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Simultaneous correlation of vapour–liquid–liquid equilibrium (VLLE) data is hardly ever attempted in literature with one common set of parameters for all the equilibrium regions present in the systems. It is common practice to obtain different sets of parameters for VLE, LLE and VLLE regions when experimental equilibrium data for ternary systems ar...

URL: http://hdl.handle.net/10045/51725

A method for quantitative mineralogical analysis by ATR-FTIR has been developed. The method relies on the use of the main band of calcite as a reference for the normalization of the IR spectrumof a mineral sample. In this way, the molar absorptivity coefficient in the Lambert–Beer law and the components of a mixture in mole percentage can be calcul...

URI: http://hdl.handle.net/10045/50110

A sequential design method is presented for the design of thermally coupled distillation sequences. The algorithm starts by selecting a set of sequences in the space of basic configurations in which the internal structure of condensers and reboilers is explicitly taken into account and extended with the possibility of including divided wall columns...

In this work, we analyze the effect of incorporating life cycle inventory (LCI) uncertainty on the multi-objective optimization of chemical supply chains (SC) considering simultaneously their economic and environmental performance. To this end, we present a stochastic multi-scenario mixed-integer linear programming (MILP) coupled with a two-step tr...

URI: http://hdl.handle.net/10045/42101

http://hdl.handle.net/10045/53405

In the present work, we provide a systematic analysis about all the streams involved in the zone connecting two consecutive sections for the design of distillation columns with different thermal feed conditions, product extractions and heat additions or withdrawals. This analysis allows a better understanding of what happens on a feed or side draw...

Repositorio Institucional RUA: http://rua.ua.es/dspace/handle/10045/25861

https://aiche.confex.com/aiche/2012/webprogram/Paper267695.html http://www.scopus.com/inward/record.url?eid=2-s2.0-84871763702&partnerID=MN8TOARS

This work addresses the optimization of ammonia–water absorption cycles for cooling and refrigeration applications with economic and environmental concerns. Our approach combines the capabilities of process simulation, multi-objective optimization (MOO), cost analysis and life cycle assessment (LCA). The optimization task is posed in mathematical t...

RUA: http://hdl.handle.net/10045/24718

The cross-linking and foaming processes of ethylene vinyl acetate (EVA) copolymer with different concentrations of polyethylene (PE), cross-linking agent (α-α′-bis(tert-butylperoxy)-m/p-diisopropylbenzene), and azodicarbonamide (as foaming agent and using additionally ZnO as accelerating agent) have been studied. The extent of the reactions has bee...

This work introduces a systematic and analytical tray by tray method for the optimal and rigorous design of multicomponent distillation columns where, for a given feasible separation, convergence is almost always guaranteed in calculation times comparable to those used by commercial simulation packages. However, in this case the total number of sta...

This work reviews the thermodynamic criteria for incipient immiscibility at the plait point in ternary systems, and also shows its application to singular LL equilibria, such as different type 3 ternary systems (Treybal classification), where an inadequate use of the criteria could yield to ambiguities.

RUA 2012: http://hdl.handle.net/10045/23195 The McCabe-Thiele method is a classical approximate graphical method for the conceptual design of binary distillation columns which is still widely used, mainly for didactical purposes, though it is also valuable for quick preliminary calculations. Nevertheless, no complete description of the method has...

A hybrid simulation-optimization design method is proposed and applied to analyze the advantages and benefits of using internal heat exchangers in the distillation columns. The effect of the overall internal heat transfer on the energy requirements is determined for a defined heat-integrated distillation columns (HIDiC) configuration. HIDiC configu...

RUA: http://hdl.handle.net/10045/22655

RUA: http://hdl.handle.net/10045/22116

This work introduces a systematic method for the optimization of absorption cycles by combining the capabilities of simulation packages and optimization tools. The case presented is a mixed-integer nonlinear programming (MINLP) problem that is decomposed following the outer-approximation schema. The primal level entails the solution of the nonlinea...

The Open Thermodynamics Journal - Special Issue (DOI: 10.2174/1874396X01105010048) http://www.benthamscience.com/open/totherj/articles/V005/SI0016TOTHERJ/48TOTHERJ.pdf Repositorio Institucional RUA: http://hdl.handle.net/10045/19865

El objetivo de este estudio es analizar la participación así como el rendimiento académico de los alumnos de la Facultad de Ciencias que han cursado estudios dentro de los programas docentes de movilidad tanto nacionales (programas SICUE y DRAC) como extranjeros (programa ERASMUS y programa de movilidad no europea) durante los 5 últimos cursos acad...

The different transitions involved in the thermal processing and decomposition of cross-linked ethylene vinyl acetate–polyethylene (EVA–PE) mixtures, with different concentrations of PE and peroximon (cross-linking agent), have been analyzed and simultaneously modeled by the application of a mechanistic pseudokinetic model. The model suggested invo...

As it is very well known, especially when dealing with the simulation and design of distillation processes and columns, it is essential to know the limitations defined by the vapor–liquid equilibrium (VLE) of the system under consideration. This paper uses a new straightforward algorithm to calculate and completely define the distillation boundarie...

http://library.iated.org/view/MARTINEZESPINOSA2011STU ISSN: 2340-1079

As it is very well known, especially when dealing with the planning and operation of distillation processes and equipment, it is essential to characterise the intrinsic limitations due to the VL equilibrium of the system under consideration. This paper addresses a new approach to directly and numerically calculate the distillation boundaries presen...