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A machine learning approach for predicting osmotic coefficients and deriving activity coefficients in alkyl ammonium salts
(2026-12-01)
Chawuthai, R.
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Murathathunyaluk, S.
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Saengsuradech, S.
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Nukaew, A.
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Simasatitkul, L.
Quaternary Ammonium Salts (Quats) have diverse applications across various domains. They are extensively used as phase-transfer catalysts (PTCs) in chemical reactions, facilitating the transfer of reactants between aqueous and organic phases. Their unique structure enables the formation of ion pairs, enhancing reaction rates at phase boundaries. This research develops a novel method for predicting Quats’ osmotic coefficients using Simplified Molecular Input Line Entry System (SMILES) notation and supervised machine learning. A comprehensive dataset of 1,654 data points from 52 distinct Quats was compiled. The structural characteristics were encoded using SMILES notation. The data was evaluated using random splitting and Leave-One-Group-Out (LOGO) validation to train seven machine learning algorithms. Gaussian Process (GP) emerged as the optimal algorithm. The GP model achieved a mean absolute percentage error (MAPE) of 5.29% and root mean square error (RMSE) of 0.034. Comparisons with Electrolyte-NRTL and Extended UNIQUAC models demonstrate that this data-driven approach offers competitive accuracy while enabling generalization to structurally similar compounds. This work marks a significant starting point for the machine learning-enhanced prediction of activity coefficients, with considerable potential for future refinement and application.
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Supporting Clean Energy in the ASEAN: Policy Opportunities from Sustainable Aviation Fuels Initiatives in Indonesia and Malaysia
(2021-12-14)
Atmowidjojo, A.
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Rianawati, E.
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Chin, B. L.F.
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Yusup, S.
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Quitain, A. T.
Sustainable aviation fuels is a strategic long-term solution for zero-carbon aviation industry by 2050, thus underscoring the need to accelerate the deployment through reforms in the relevant key areas. Aligned to the agenda, this paper aims to study the policy opportunities for drop-in sustainable aviation fuel (SAF) deployment in the ASEAN by considering the initiatives undertaken. by Indonesia and Malaysia. Four areas are used as coding framework to assess the current status, challenges, and policy opportunities, namely (1) policy, strategy, and reforms; (2) standards and certification system; (3) economic instruments; and (4) international integration. First, the current status and challenges within each country is assessed. Indonesia has shown a more command-and-control approach with an upfront SAF blending mandate. However, it needs to be supported by several compliance measures. Malaysia, on the other hand, has conducted country assessments but no SAF-specific policy has been issued yet. Both countries still lack the economic instruments, while international integration is still relatively under-explored with only limited inter-regional partnerships. As the biggest palm-oil producing countries, Indonesia and Malaysia possess enormous potentials to lead the region in deploying SAF, thus more initiatives are urged.
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Structure development of Thailands kaolin by mechanochemical technique
(2020-10-26)
Tanwongwan, W.
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Wongkitikun, T.
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Onpecht, K.
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Srilai, S.
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Assabumrungrat, S.
Metakaolin was known as high potential starting material for zeolite production by it was obtained by the calcination process of kaolin. However, contaminants such as muscovite were still found in the structure of metakaolin. The mechanochemical technique has been applied for the development of metakaolin structure after the calcination process by kaolin from Lampang province in Thailand was chosen as a starting material. Important factors include rotation speeds (300-500rpm) and weight ratios of grinding balls per metakaolin (4:1, 8:1, 12:1, and 16:1) were studied in this research. The result from many characterization techniques includes X-ray diffraction, Raman spectroscopy, Particle size analysis, and Scanning electron microscopy was demonstrated that contaminants of metakaolin, relative crystallinity, crystallite size, and particle size have a tendency to decreased with increasing of rotation speed and a weight ratio of grinding balls per metakaolin. The most effective condition for the structure development of metakaolin is using the weight ratio of grinding balls per metakaolin at 16:1 and 500rpm speed. The structure of metakaolin was changed to silica-rich phases with the lowest crystallization, the smallest crystallite size, the smallest particle size, and the structure of muscovite was completely destroyed which these properties are good for application of metakaolin for the synthesis of zeolite.
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Performance of ethanol-fuelled solid oxide fuel cells: Proton and oxygen ion conductors
(2007-09-15)
Jamsak, W.
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Assabumrungrat, S.
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Douglas, P. L.
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Laosiripojana, N.
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Suwanwarangkul, R.
This paper investigates the performance of ethanol-fuelled solid oxide fuel cells (SOFCs) with two types of solid electrolytes, namely oxygen ion-conducting (SOFC-O2-) and proton-conducting electrolytes (SOFC-H+). Our previous work reported that the SOFC-H+ shows superior theoretical performance over the SOFC-O2- electrolyte. However, in this work when all resistances are taken into account, the actual performance of the SOFC-O2- (Ni-YSZ|YSZ|YSZ-LSM) becomes significantly better than that of SOFC-H+ (Pt|SCY|Pt). The maximum power density of the SOFC-O2- is about 34 times higher than that of the SOFC-H+ when operated at an inlet H<inf>2</inf>O:EtOH ratio of 3, a fuel utilization factor of 80% and a temperature of 1200 K. Then the required values of the total resistance of the SOFC-H+ to achieve the same power density as the SOFC-O2- were determined. It was found that due to the superior theoretical performance of the SOFC-H+, it is not necessary to reduce the SOFC-H+ total resistance to the same values as the one for SOFC-O2-. The study also indicates that reduction of only the electrolyte resistance is not sufficient to improve the SOFC-H+ performance and, therefore, the other resistances including activation, electrodes and interconnect resistances need to be reduced simultaneously. Finally, the improvement of the electrolyte resistance by changing its resistivity and thickness is discussed. © 2007 Elsevier B.V. All rights reserved.

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