Nor Alafiza Yunus

A systematic methodology for design of tailor-made blended products

Abstract A systematic methodology for design of tailor-made blended products has been developed. In tailor-made blended products, one identifies the product needs and matches them by blending different chemicals. The systematic methodology has four main tasks. First, the design problem is defined: the product needs are identified, translated into target properties and the bounds for each target property are defined. Secondly, target property models are retrieved from a property model library. Thirdly, a mixture/blend design algorithm is applied to obtain the mixtures/blends that match the design targets. The result is a set of blends that match the constraints, the composition of the chemicals present in the blend, and the values of the target properties. Finally, the mixture target property values are verified by means of rigorous models for the properties and the mixtures. In this paper, the methodology is highlighted through two case studies involving gasoline blends and lubricant base oils.

An Integrated Methodology for Design of Tailor-Made Blended Products

Abstract A computer-aided methodology has been developed for the design of blended (mixture) products. Through this methodology, it is possible to identify the most suitable chemicals for blending, and “tailor” the blend according to specified product needs. The methodology has three stages: 1) product design, 2) process identification, and 3) experimental verification. The principle problem, which is the product design stage is divided into four sub-problems and solved with a decomposition-based approach. In stage two, the ability to produce the chemicals used as building blocks in the blends is analyzed. Finally, experimental work (or detailed model-based verification) is conducted in stage three to validate the selected blend candidates. In this study, the product design stage is highlighted through a case study of gasoline blends with bio-based chemicals. The objective of this study is to identify blended gasoline products that match (or improve) the performance of the conventional gasoline.

Herbal Processing and Extraction Technologies

Herbs are widely utilized in food and health industries. Their beneficial effects to the human body have been attributed to the presence of active phytochemical ingredients with some efficiency for disease treatment as well as for beauty and health enhancement. Public awareness on the adverse effects of synthetic chemical products also increased the demand for herbal products. Highly efficient herbal processing and extraction technologies have been developed to obtain the optimal amounts of active ingredients from herbs and cope with the rising demands for herbal products. This article reviews the state-of-the-art development in herbal processing and extraction methods from the year 1991 until 2015. We start with a brief history of herbal usage, followed by descriptions of 10 types of extraction processes and critical analysis of their relative advantages and disadvantages. Scale-up considerations of the extraction methods are shared, and a highlight of the current and future challenges facing the herbal industry is presented.

Design of Sustainable Blended Products using an Integrated Methodology

Abstract This paper presents a systematic methodology for designing blended products consisting of three stages; product design, process identification and experimental verification. The product design stage is considered in this paper. The objective of this stage is to screen and select suitable chemicals to be used as building blocks in the mixture design, and then to propose the blend formulations that fulfill the desired product attributes. The result is a set of blends that match the constraints, the compositions, values of the target properties and information about their miscibility. The methodology has been applied to design several blended products. A case study on design of blended lubricants is highlighted. The objective is to identify blended products that satisfy the product attributes with at least similar or better performance compared to conventional products.

Design of tailor-made chemical blend using a decomposition-based computer-aided approach

Computer aided techniques form an efficient approach to solve chemical product design problems such as the design of blended liquid products (chemical blending). In chemical blending, one tries to find the best candidate, which satisfies the product targets defined in terms of desired product attributes (properties). The systematic computer-aided technique first establishes the search space, and then narrows it down in subsequent steps until a small number of feasible and promising candidates remain. At this point, experimental work may be conducted to verify if any or all the candidates satisfy the desired product attributes. Alternatively, rigorous modeling could also be used in this final step. In other words, the candidates are quickly generated and screened until a small number is left for final selection and evaluation by experiments and/or rigorous modeling. This paper presents a design methodology for blended liquid products that identifies a set of feasible chemical blends. The blend design problem is formulated as a Mixed Integer Nonlinear Programming (MINLP) model where the objective is to find the optimal blended gasoline or diesel product subject to types of chemicals and their compositions and a set of desired target properties of the blended product as design constraints. This blend design problem is solved using a decomposition approach, which eliminates infeasible and/or redundant candidates gradually through a hierarchy of (property) model based constraints. This decomposition method reduces the search space in a systematic manner and the general blend design problem is decomposed into two stages. The first stage investigates the mixture stability where all unstable mixtures are eliminated and the stable blend candidates are retained for further testing (note that all blends must be stable liquid mixture). In the second stage, the blend candidates have to satisfy a set of target properties that are ranked according to a specified priority. Finally, a short list of candidates, ordered in terms of specified performance criteria, is produced for final testing and selection. The application of this systematic and computer-aided approach is illustrated through a case study involving the design of blends of gasoline with oxygenated compounds resulting from degradation and fermentation of biomass for use in internal combustion engines. Emphasis is given here on the concepts used and on the validation of the property models, mainly, the Reid vapor pressure model and the liquid phase stability tests.

The Virtual Product-Process Design Laboratory for Structured Chemical Product Design and Analysis

Abstract The objective of this paper is to present new methods for design of chemicals based formulated products and their implementation in the software, the Virtual Product-Process Design Laboratory. The new products are tailor-made blended liquid products and emulsion-based products. The new software employs a template approach, where each template follows the same common steps in the workflow for design of formulated products, but has the option to employ different product specific property models, data and calculation routines, when necessary. With the new additions, the software is able to support the design and analysis of a wide range of homogeneous formulated products: tailor-made blends, single phase liquid formulations and emulsion-based products. The decision making process is supported by dedicated property models and structured databases, specifically developed for each design problem scenario. Output from the software is a small set of most promising product candidates and a short list of recommended experiments that can validate and further fine-tune the product composition. The application of the new features is highlighted through two case studies relative to an emulsion-based product and a tailor-made blend.

Selection of optimum ionic liquid solvents for flavonoid and phenolic acids extraction

Phytochemicals are important in improving human health with their functions as antioxidants, antimicrobials and anticancer agents. However, the quality of phytochemicals extract relies on the efficiency of extraction process. Ionic liquids (ILs) have become a research phenomenal as extraction solvent due to their unique properties such as unlimited range of ILs, non-volatile, strongly solvating and may become either polarity. In phytochemical extraction, the determination of the best solvent that can extract highest yield of solute (phytochemical) is very important. Therefore, this study is conducted to determine the best IL solvent to extract flavonoids and phenolic acids through a property prediction modeling approach. ILs were selected from the imidazolium-based anion for alkyl chains ranging from ethyl > octyl and cations consisting of Br, Cl, [PF6], BF4], [H2PO4], [SO4], [CF3SO3], [TF2N] and [HSO4]. This work are divided into several stages. In Stage 1, a Microsoft Excel-based database containing available solubility parameter values of phytochemicals and ILs including its prediction models and their parameters has been established. The database also includes available solubility data of phytochemicals in IL, and activity coefficient models, for solid-liquid phase equilibrium (SLE) calculations. In Stage 2, the solubility parameter values of the flavonoids (e.g. kaempferol, quercetin and myricetin) and phenolic acids (e.g. gallic acid and caffeic acid) are determined either directly from database or predicted using Stefanis and Marrero-Gani group contribution model for the phytochemicals. A cation-anion contribution model is used for IL. In Stage 3, the amount of phytochemicals extracted can be determined by using SLE relationship involving UNIFAC-IL model. For missing parameters (UNIFAC-IL), they are regressed using available solubility data. Finally, in Stage 4, the solvent candidates are ranked and five ILs, ([OMIM] [TF2N], [HeMIM] [TF2N], [HMIM] [TF2N], [HeMIM] [CF3SO3] and [HMIM] [CF3SO3]) were identified and selected.

Optimal Solvent Design for CO2 Capture Process

Development of alternative CO2 capture, utilization and storage (CCUS) have become important for sustainable and environmental reasons. Various promising solvents are used to capture CO2 such as MEA, DEA, potassium carbonate and recently co-blending of solvents. However, the major drawbacks of using these solvents are degenerative issue, energy intensive for regeneration process and environmental impact. Traditionally, designing a solvent for carbon capture involves a trial and error approach where potential candidates are subjected to laboratory testing. However, this process is time-consuming and often has no guarantee that the tested solvent properties adhere to the desired property range. Hence, a systematic framework for optimal solvent design for CO2 capture is discussed in this paper. The solvent design problem has been formulated using model-based approach to meet specified target properties such as density, solubility, viscosity, vapour pressure, CO2 absorption capacity and thermal stability. The number of blend solvent was then systematically ranked according to a desired process performance, cost and environmental friendliness.

Resource Planning for Sustainable Production of Tailor-made Green Diesel

Producing energy from biomass and other organic waste residues is essential for sustainable development. Like biodiesel, green diesel is a next generation biofuels emerging due to the need for a renewable replacement of petrodiesel. Green diesel is a mixture of carbon chains which are derived from lignocellulosic biomass and the fuel properties are naturally similar to the petrodiesel. This paper discussed an integrated green diesel production route from non-food biomass resources. A systematic literature for lignocellulosic biomass resources has been developed. The systematic literature focuses on hydrodeoxygenation or catalytic hydrothermal liquefaction.

Ionic liquid screening for solvent design of herbal phytochemical extraction

Ionic liquids (ILs) have been used in many applications and currently have been a favourable solvent in separation technology due to their solvation power compared to organic solvent. A development of IL solvent design approach is necessary in order to apply the most optimal solvents in herbal phytochemical extraction. In this study, solvent design utilised a systematic approach combined with property predictive model rather than trial-and-error experimental approach to reduce the amount of solvent waste and extraction time. This work focus on the screening of ILs as phytochemical extraction solvents of phenolic acids (e.g. gallic acid and caffeic acid) where we used property models of solubility and toxicity as part of solvent design. The methodology consisted of several stages. Stage 1 specifies the user needs of an extraction solvent, problems and constraints of new solvent design. Stage 2 involved in the development of a comprehensive Excel-based database of ionic liquid properties (e.g. solubility, heat capacity etc.) and factors that affect phytochemical extraction (e.g. extraction time, particle size etc.). In Stage 3, property library was assembled by collecting property models relevance for ILs from other studies to identify the most suitable models and estimate property values for solvent design. In Stage 4, ILs available in the database were first screened based on four factors: toxicity, heat capacity, density and viscosity (properties which represent characteristics of solvent and which affect the extraction). Only those ILs which have acceptable value range of each properties were selected. Finally, the ILs candidates were further screened down based on their solvation performance by using a solubility parameter-solid-liquid equilibrium approach involving UNIFAC-IL models to select most optimal solvent that can extract highest amount of phytochemicals. From the screening process, 16 best IL solvent candidates for the phenolic acid extraction were obtained from a database of 880 imidazolium-based IL.