Estimation of Thermodynamic Properties of Polysaccharides

Lobanova, Olga; Müller, Karsten; Mokrushina, Liudmila; Arlt, Wolfgang

doi:10.1002/ceat.201000554

Cited by 7 publications

(6 citation statements)

References 32 publications

(34 reference statements)

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“…The formation quantities that are needed for the calculation of the chemical exergy can be taken from databases like DIPPR, or calculated by means of group contribution methods [9,24]. The chemical exergy is a quantity that on the one hand does not depend on the process and on the other hand often contributes the major part to the exergy of a material stream.…”

Section: Exergy Balances For Evaluation Of Synthesis Pathwaysmentioning

confidence: 99%

Biomass as Feedstock in the Chemical Industry – An Examination from an Exergetic Point of View

et al. 2013

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Crude oil is the most important raw material for the chemical industry. Due to the continually rising price of crude oil, alternative carbon sources are becoming increasingly important. Biomass is basically the only available renewable carbon source. Because the chemical composition of biomass differs from fossil raw materials, the raw‐material change also offers many chances for new product properties and applications. At the same time, the chemical processes have to be redesigned if the feedstock changes to biomass. Here, the effects of a raw‐material change are examined on a rather generic level. The study is based on exergy balances and indicates that it is exergetically advisable to reconsider the previously established system of platform and basic chemicals. In general, exergy losses can be minimized if the synthesis pathways leading to the final products are adapted to the chemical structure of biomass.

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Section: Exergy Balances For Evaluation Of Synthesis Pathwaysmentioning

confidence: 99%

Biomass as Feedstock in the Chemical Industry – An Examination from an Exergetic Point of View

et al. 2013

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“…This method uses the chemical structure of the compound in which atoms, bonds, groups of atoms in the molecule, topological indices, and molecular descriptors are used for the estimation of properties. Over the year's different empirical relationships based on group contribution (GC) methods such as Joback and Reid, Lydersen, Klincewicz and Reid, Constantino and Gani, and Marrero and Gani has been reported for the estimation of properties of pure organic, inorganic, organometallic, polysaccharides, polymers, and lipid compounds and their mixtures [12] , [13] , [14] , [15] , [16] , [17] , [18] , [19] , [20] . This property includes critical properties [21] , [22] , [23] , parameters of state equations [24] , [25] acentric factor [26] , [27] , activity coefficients [28] , vapour pressure [29] , [30] , liquid viscosity [31] , gas viscosity [32] , heat capacity [33] , enthalpy of vaporization [34] , entropy of vaporization [34] , normal boiling temperature [20] , [21] , liquid thermal conductivity [35] , gas thermal conductivity [36] , gas permeability and diffusion coefficients [37] , liquid density [38] , [39] , surface tension [40] and flash temperatures [41] .…”

Section: Introductionmentioning

confidence: 99%

Thermodynamic properties of active pharmaceutical ingredients that are of interest in COVID-19

Nagar

Ingle

Munagala

et al. 2022

Chemical Data Collections

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The pure component properties are estimated for active pharmaceutical ingredients that are related or proposed for the treatment of severe acute respiratory syndrome-CoronaVirus-2. These include Baricitinib, Camostat, Chloroquine, Dexamethasone, Hydroxychloroquine, Fingolimod, Favipiravir, Thalidomide, and Umifenovir. The estimations are based on group contribution + (GC) models that contain combined group contribution and atom connectivity index with uncertainties in the estimated property values. The thermodynamic properties that are reported include boiling point, critical temperature, critical pressure, critical volume, melting point, standard Gibb's energy of formation, standard enthalpy of formation, enthalpy of fusion, enthalpy of vaporization at 298 K, enthalpy of vaporization at boiling point, entropy of vaporization at boiling point, flash point, Hildebrand solubility parameter, octanol/water partition coefficient, acentric factor, and liquid molar volume at 298 K. The reported properties are not available in the literature and thereby is an incremental development for reliable process engineering.

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“…The most acceptable way of studying a process is by experimentally obtaining the properties of its components; nevertheless, this information is not always available for all chemical compounds and the processes involving them are costly and sometimes difficult to implement in the laboratory. Thus, it is relevant and pertinent to estimate the physicochemical and thermodynamic properties through computational simulation using mathematical models and empirical correlations based on group contribution methods (GCMs) instead of (or in combination with) experimental evaluations. − Thermodynamics plays an important role in the understanding of chemical reactions, and it gives state parameters such as enthalpy, Gibbs free energy, entropy, internal energy, among others, which provide information on whether a particular reaction is energetically possible in one direction, spontaneous, and gives the composition of the reaction system at equilibrium. The knowledge of ideal gas thermochemistry is also crucial for calculating several thermochemical properties in fluids, including the changes of phases, and different interactions such as solute–solvent, solvent–solvent, among others …”

Section: Introductionmentioning

confidence: 99%

Thermodynamics of the Isomerization of Monoterpene Epoxides

et al. 2021

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In this contribution, the thermodynamic analysis of α- and β-pinene epoxide isomerization over Fe and Cu supported on MCM-41 is presented using computational chemistry and group contribution methods (GCMs). Some physical–chemical data ( T c , P c , v c , Z c , ω, T b , T fus ) and thermodynamic ( S ° 298.15 , C p,298.15 ° , C v,298.15 ° , Δ H f,298.15 ° , Δ G f,298.15 ° , Δ H vb ° , Δ H fus , C pL ) properties obtained by different GCMs are reported for several monoterpenes and monoterpenoids, which significantly contribute to the knowledge of the properties of these compounds. Density functional theory (DFT), PBE-D3/6-311G(d,p), was employed for determining the Gibbs free energy and the heat of reaction associated with the transformation of monoterpene epoxides into aldehydes, ketones, and related oxygenated compounds in the presence of different solvents and at several temperatures. The calculations were compared with available data reported and the experimental results of the catalytic reactions. The transformation of α- and β-pinene epoxides into aldehydes appears to be more spontaneous and favorable than their transformations into alcohols in a wide range of temperatures. These results are in agreement with the experiments over Fe/MCM-41 and Cu/MCM-41, where α-pinene epoxide isomerization yields campholenic aldehyde (50–80% selectivity) as the main product. The 1.7Fe/MCM-41 material was more active in all solvents than 1.3Cu/MCM-41 for both α- and β-pinene epoxide isomerization. However, perillyl alcohol (20–70% selectivity) was the most favored for the isomerization reaction, except when ethyl acetate was the solvent. Enthalpy and Gibbs free energy of the studied reactions estimated by both GCMs and DFT calculations did not show large differences for most of the reactions at evaluated temperatures.

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Estimation of Thermodynamic Properties of Polysaccharides

Cited by 7 publications

References 32 publications

Biomass as Feedstock in the Chemical Industry – An Examination from an Exergetic Point of View

Biomass as Feedstock in the Chemical Industry – An Examination from an Exergetic Point of View

Thermodynamic properties of active pharmaceutical ingredients that are of interest in COVID-19

Thermodynamics of the Isomerization of Monoterpene Epoxides

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