Integrating data and analysis technologies within leading environmental research infrastructures: Challenges and approaches

When researchers analyze data, it typically requires significant effort in data preparation to make the data analysis ready. This often involves cleaning, pre-processing, harmonizing, or integrating data from one or multiple sources and placing them into a computational environment in a form suitable for analysis. Research infrastructures and their data repositories host data and make them available to researchers, but rarely offer a computational environment for data analysis. Published data are often persistently identified, but such identifiers resolve onto landing pages that must be (manually) navigated to identify how data are accessed. This navigation is typically challenging or impossible for machines. This paper surveys existing approaches for improving environmental data access to facilitate more rapid data analyses in computational environments, and thus contribute to a more seamless integration of data and analysis. By analysing current state-of-the-art approaches and solutions being implemented by world‑leading environmental research infrastructures, we highlight the existing practices to interface data repositories with computational environments and the challenges moving forward. We found that while the level of standardization has improved during recent years, it still is challenging for machines to discover and access data based on persistent identifiers. This is problematic in regard to the emerging requirements for FAIR (Findable, Accessible, Interoperable, and Reusable) data, in general, and problematic for seamless integration of data and analysis, in particular. There are a number of promising approaches that would improve the state-of-the-art. A key approach presented here involves software libraries that streamline reading data and metadata into computational environments. We describe this approach in detail for two research infrastructures. We argue that the development and maintenance of specialized libraries for each RI and a range of programming languages used in data analysis does not scale well. Based on this observation, we propose a set of established standards and web practices that, if implemented by environmental research infrastructures, will enable the development of RI and programming language independent software libraries with much reduced effort required for library implementation and maintenance as well as considerably lower learning requirements on users. To catalyse such advancement, we propose a roadmap and key action points for technology harmonization among RIs that we argue will build the foundation for efficient and effective integration of data and analysis.This work was supported by the European Union’s Horizon 2020 research and innovation program under grant agreements No. 824068 (ENVRI-FAIR project) and No. 831558 (FAIR- sFAIR project). NEON is a project sponsored by the National Science Foundation (NSF) and managed under cooperative support agreement (EF-1029808) to Battell

UPGRADATION OF LIGHT CYCLE OIL FOR VALUE ADDITION

Light Cycle Oil (LCO) is a product from catalytic cracking of vacuum gas oil. It is normally high in sulfur, nitrogen and particularly in aromatic content. The boiling range of LCO falls in the range of diesel and is used as blending component in diesel pool. There are two options to upgrade the LCO to meet Bharat III and IV specifications; viz, hydrotreating and extraction. Hydrotreating alone will not be sufficient to upgrade LCO, since being rich in multi-ring aromatics, it will inherently produce fuel with very low cetane Index. On the other hand using extraction it is possible to reduce these aromatics making it higher in cetane and lower in sulphur content. Moreover, extract hydrocarbons recovered are rich in naphthalene, which are in great demand in the chemical industry for making insecticides, drugs, dyes, ink and precursors. In this study, we have generated mass transfer data and established that treated LCO is high in cetane Index and low in sulphur. Simultaneously, we have tried to establish BMCI value of extract hydrocarbons, which ranges from 100- 110. Since the extract hydrocarbons contain 70-80% naphthalenes, these could be very good source for naphthalene production

UPGRADATION OF TETRA ETHYLENE GLYCOL(TTEG) PROCESS USING CO-SOLVENTS

Pure aromatics like Benzene, Toluene and Xylenes are primary feed stocks for the petrochemical industry. With the growing demand for petrochemicals more and more extraction capacity will be needed. Commercial extraction units for the production of pure aromatics, worldover use Sulpholane (more than 160 units) as solvent, followed by Tetra ethylene glycol (more than 40 units). These solvents have high selectivity and optimum capacity. To enhance the capacity of these existing units, co-solvent have been tried which enhance the capacity of existing solvents. For example, CAROM process by UOP uses Tetra ethylene glycol + some glycol ethers as co-solvents. The same can be considered to enhance the capacity of Tetra ethylene glycol (TTEG) units. In this study, attempts have been made for the detailed studies on extraction of aromatics from naphtha reformate (60-90°C) fraction and model hydrocarbons (representing naphtha reformate fraction) as feedstocks with Tetra ethylene glycol (TTEG) + co-solvents under varying operating conditions followed by the solvent recovery step, with varying operating parameters i.e. co-solvent content of tetra ethylene glycol (TTEG), solvent to feed ratio, extraction temperature, etc. The results obtained in continuous extraction runs showed that S/F ratios of 2 to 3 is sufficient for extraction of aromatics in optimum yield and purity as compared to S/F ratio 4-6, in case of TETRA process

UPGRADATION OF SULFOLANE PROCESS USING COSOLVENTS

Pure aromatics like Benzene, Toluene and Xylenes are primary feed stocks for the petrochemical industry. With the growing demand for petrochemicals more and more extraction capacity will be needed. Commercial extraction units for the production of pure aromatics, worldover use Sulfolane (more than 160 units) as solvent, followed by tetra ethylene glycol (more than 40 units). These solvents have high selectivity and optimum capacity. To enhance the capacity of these existing units, co-solvent have been tried which enhance the capacity of existing solvents. For example, CAROM process by UOP uses tetra ethylene glycol + some glycol ethers as cosolvents. The same can be considered to enhance the capacity of sulfolane units. In this study, attempts have been made for the detailed studies on extraction of aromatics from naphtha reformate (60-90°C) fraction and model hydrocarbons (representing naphtha reformate fraction) as feedstocks with sulfolane+ co-solvents under varying operating conditions followed by the solvent recovery step, with varying operating parameters i.e. cosolvent content of sulfolane, solvent to feed ratio, extraction temperature, etc. The results obtained in continuous extraction runs showed that S/F ratios of 2 to 3 is sufficient for extraction of aromatics in optimum yield and purity as compared to S/F ratio 4-6, in case of Sulpholane process

RE-LOOK IN TO UPGRADING OF DIESEL FUELS BY AROMATICS SATURATION

Increasing environmental awareness is compelling the statutory bodies to make the fuel specifications more and more stringent. Meeting these dynamic specifications, particularly with respect to aromatics and sulphur, is one of the major challenges faced by the refiners. Although at present no well defined regulations about aromatics content in diesel fuel exists in European and Indian specifications, their presence is indirectly regulated by Cetane index, Cetane number and PAH specifications. For meeting these specifications the current trend is to use hydro processing technologies for desulphurisation and dearomatisation. Amongst these two, it is well established that reducing the aromatics through hydrogenation is a much tougher job than hydrodesulphurization as it requires high pressure operation and high hydrogen consumption particularly for high aromatic feed stocks. This not only results in increasing the capital and operating cost but also leads to formation of more Green House gases. Thus to meet future fuel specifications, significant capital investments are needed. On the contrary refinery margins are going down day by day posing a real challenge. In particular, small and medium size petroleum refiners will have to confront the need for a hydrogen plant, hydro treating unit, and a sulphur plant. In view of these reasons, attempts are being made world wide to evaluate alternative options to hydro processing technologies. Commercial processes by using other options e.g. adsorption, oxidation followed by extraction are already available to produce ultra low sulphur ( S< 50 ppm) middle distillates however, no such options are available for de-aromatisation. Indian Institute of Petroleum (IIP) has recently developed NMP extraction process for the dearomatisation of middle distillates. This process uses novel re-extraction route instead of conventional energy intensive distillation route for the recovery of hydrocarbons. The advantages of this technology over hydro treatment are requirement of low capital costs and production of valuable aromatic extract as by product. Experimental data were generated with model hydrocarbons and actual feedstock for extraction and re-extraction steps. UNIFAC group contribution approach was used to predict the LLE data and simulate continuous extraction runs. Process flow sheet was conceptualized and simulated on ASPEN PLUS simulator and utilities were estimated for optimum operating conditions. This paper presents the details of various steps involved in the technology development for de-aromatisation of middle distillate through re-extraction. Case studies comparing the preliminary economics of hydro dearomatisation vis a vis NMP extraction technology for up-gradation of middle distillates are also presented

SEPARATION OF CYCLOPENTANE FROM LIGHT NAPHTHA FRACTION

Light petroleum fractions like naphtha and natural gas liquid (NGL) contain valuable naphthenic products such as cyclopentane (CP) and cyclohexane (CH). Cyclopentane has emerged as the best alternative to CFCs, HCFCs and HFCs for blowing polyurethane for insulation in refrigeration industries and has been successfully used by all major European refrigerator manufacturers. Its use is now spreading rapidly in both developed and developing countries world-wide. The reasons for this choice of CP include; zero ozone depleting potential, environmental acceptance, reasonably low initial thermal conductivity, appropriate B.P. and proven availability. These factors outweighed the disadvantage of CP flammability. According to Montreal Protocol, CFCs etc. have to be phased out worldover by 2010 due to their role in ozone depleting and global warming. The separation of CP/CH from their appropriate boiling range cuts is considered to be a difficult separation step. Such appropriate cuts are generally required first to be made aromatic-free before separation of these naphthenes from their corresponding boiling range paraffins. Simple distillation can not be used as the boiling points overlap. Moreover, these components form azeotropes in between. The present study emphasis on direct separation of CP from the appropriate light naphtha cuts using extractive distillation approach. The results show that the cyclopentane yield and purity was around 80 & 78.5%, respectively. This product meets the specifications for cyclopentane used as blowing agent

Ultra low sulfur diesel by oxidative desulfuriztion of HDS diesel

Due to increasing environmental concerns developed countries have put stringent limits on sulfur levels in fuel and now these limits are being implemented in the developing countries also. The US EPA released new regulation limiting sulfur in diesel to 15ppm by 2006. In India diesel fuel with 50 ppm sulfur is to be used in 11 major cities and 350 ppm in rest of the country by 2010. The pressing needs to reduce sulfur levels to ultra low in diesel have aggressively accelerated the research and development activities in the area of diesel desulfurization. The most targeted deep hydrodesulfurization processes have inherent problems like high capital and operational costs, high energy requirements difficult to justify it for small refiners on one hand and limitations of the catalyst to desulfurize sulfur species like 4,6-dimethyl dibenzothiophene (4,6-DMDBT) on the other hand. Owing to these difficulties, alternative methods like oxidative desulfurization, biodesulfurization, liquid-liquid extraction, and selective adsorption are being investigated worldwide for desulfurization of diesel fuel. Among the alternative approaches oxidative desulfurization, which involves oxidation of sulfur compounds present in diesel to more polar sulphones/ sulphoxides followed by their removal by solvent extraction/ adsorption has attracted worldwide attention. Oxidation of sulfur compounds present in HDS diesel containing about 500ppm sulfur was extensively studied first in mixer settler and then in a continuous counter current oxidation reactor with a oxidizing solution consisting of carboxylic P-16 XII RTM, 14th – 16th NOVEMBER, 2005 HYDERABAD 540 acid (CA) and active oxygen containing species to achieve their quantitative oxidation to sulphones/ sulfoxides. This was followed by counter current extraction of sulphones/ sulphoxides from oxidized diesel with N-methyl pyrolidinone - antisolvent mixture and final finishing by passing through a bed of silica/ alumina to obtain ultra low sulfur diesel (ULSD). Oxidation of sulfur compounds present in HDS diesel was also studied in a continuous down flow fixed bed laboratory reactor with organic hydroperoxide in presence of transition metal containing heterogeneous catalyst to achieve their quantitative oxidation to sulphones/ sulphoxides. The sulphones/sulphoxides thus formed could be removed from oxidized diesel by adsorption on solid alumina / silica to obtain ultra low sulfur diesel (ULSD). Both these approaches for oxidative desulfurization (ODS) of HDS diesel were found to be efficient to obtain ultra low sulfur diesel (ULSD) with less than 10 ppm sulfur content and are discussed in detail in this article