A non-additive repulsive contribution in an equation of state: The development for homonuclear square well chains equation of state validated against Monte Carlo simulation

International audienceThis work consists of the adaptation of a non-additive hard sphere theory inspired by Malakhov and Volkov, Polym. Sci. Ser. A. 2007;49(6):745-756 to a square-well chain. Using the thermodynamic perturbation theory, an additional term is proposed that describes the effect of perturbing the chain of square well spheres by a non-additive parameter. In order to validate this development, NPT Monte Carlo simulations of thermodynamic and structural properties of the non-additive square well (NASW) for a pure chain and a binary mixture of chains are performed. Good agreements are observed between the compressibility factor originating from the theory and those from molecular simulations

Modeling of mixed-solvent electrolyte systems

International audienceModels for mixed-solvent strong electrolytes, using an equation of state (EoS) are reviewed in this work. Through the example of ePPC-SAFT (that includes a Born term and ionic association), the meaning and the effect of each contribution to the solvation energy and the mean ionic activity coefficient are investigated. The importance of the dielectric constant is critically reviewed, with a focus on the use of a salt-concentration dependent function. The parameterization is performed using two adjustable parameters for each ion: a minimum approach distance () and an association energy (). These two parameters are optimized by fitting experimental activity coefficient and liquid density data, for all alkali halide salts simultaneously, in the range 298K to 423K. The model is subsequently tested on a large number of available experimental data, including salting out of Methane/Ethane/CO 2 /H 2 S. In all cases the deviations in bubble pressures were below 20% AADP. Predictions of vapor-liquid equilibrium of mixed solvent electrolyte systems containing methanol, ethanol are also made where deviations in bubble pressures were found to be below 10% (AADP)

HMOE: Hypernetwork-based Mixture of Experts for Domain Generalization

Due to domain shift, machine learning systems typically fail to generalize well to domains different from those of training data, which is what domain generalization (DG) aims to address. Although various DG methods have been developed, most of them lack interpretability and require domain labels that are not available in many real-world scenarios. This paper presents a novel DG method, called HMOE: Hypernetwork-based Mixture of Experts (MoE), which does not rely on domain labels and is more interpretable. MoE proves effective in identifying heterogeneous patterns in data. For the DG problem, heterogeneity arises exactly from domain shift. HMOE uses hypernetworks taking vectors as input to generate experts' weights, which allows experts to share useful meta-knowledge and enables exploring experts' similarities in a low-dimensional vector space. We compare HMOE with other DG algorithms under a fair and unified benchmark-DomainBed. Our extensive experiments show that HMOE can divide mixed-domain data into distinct clusters that are surprisingly more consistent with human intuition than original domain labels. Compared to other DG methods, HMOE shows competitive performance and achieves SOTA results in some cases

A-UNIFAC modelling of binary and multicomponent phase equilibria of fatty esters+water+methanol+glycerol

The production of methyl and ethyl esters of fatty acids is of great industrial interest, considering the direct application of these esters as biodiesel. For biodiesel purification and by-products recovery processes design and optimization, the prediction of the phase behaviour of mixtures containing fatty esters, alcohols, glycerol and water is of utmost importance. In this work we show the capability of a A-UNIFAC to correlate and predict phase behaviour of these mixtures. This GE model is an extension of UNIFAC that explicitly includes association effects between groups based on the statistical Wertheim theory [1]. For the water-esters binary systems, the residual and association parameters have been previously estimated using low pressure VLE data [1]. The use of these parameters to predict liquid-liquid equilibrium results in good agreement with experimental information on binaries of water with acetic, octanoic or dodecanoic acids methyl esters. The association effect in methanol and glycerol are represented with the same hydrogen bonding hydroxyl groups (OH) with two associating sites, one group in methanol and three in glycerol. For the residual contribution, both molecules are considered as molecular groups (CH3OH and C3H8O3). The residual interaction parameters between CH3OH and C3H8O3 were obtained by fitting isothermal liquid-liquid equilibrium data on the ternary system dodecanoic acid methyl ester-methanol–glycerol [2]. The glycerol/paraffin (C3H8O3/CH2) and glycerol/ester (C3H8O3/CCOO) interaction parameters were estimated by fitting experimental data on liquid-liquid equilibrium and infinite dilution activity coefficients of the binary systems dodecanoic acid methyl ester-glycerol and hexanoic acid methyl ester-glycerol between 320-438 K [2]. A-UNIFAC with the final set of parameters is able to predict with good agreement experimental data on binary and ternary liquid-liquid equilibria of glycerol + methanol + fatty esters as well as infinite dilution activity coefficient for this system. References [1] O. Ferreira, E.A. Macedo, S.B. Bottini, Fluid Phase Equilib. 227 (2005) 165-176. [2] F.M. Korgitzsch, Study of Phase Equilibria as a Fundament for the Refinement of Vegetable and Animal Fats and Oils. Ph.D. Dissertation, TU Berlin, 1993

A multi-layered view of chemical and biochemical engineering

The contents of this article are based on the results of discussions the corresponding author has had since 2015 with the co-authors, who are members of academia and industry in Europe, on the scope and significance of chemical and biochemical engineering as a discipline. The result is a multi-layered view of chemical and biochemical engineering where the inner-layer deals with the fundamental principles and their application; the middle-layer deals with consolidation and expansion of the principles through a combination of science and engineering, leading to the development of sustainable technologies; and the outer-layer deals with integration of knowledge and collaboration with other disciplines to achieve a more sustainable society. Through this multi-layered view several important issues with respect to education, research and practice are highlighted together with current and future challenges and opportunities