Molecule superstructures for computer-aided molecular and process design

Rehner, Philipp; Schilling, Johannes; Bardow, André

doi:10.1039/d2me00230b

Cited by 7 publications

(5 citation statements)

References 72 publications

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“…Numerous topological indices, explored within the realm of chemical graph theory, hold multiple significant applications in chemistry. This is evident from recent publications like [29,33].…”

Section: Introductionmentioning

confidence: 73%

On the Extremal General Sombor Index of Trees with Given Pendent Vertices

Maitreyi,

Elumalai,

Balachandran

2024

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Section: Introductionmentioning

confidence: 73%

On the Extremal General Sombor Index of Trees with Given Pendent Vertices

Maitreyi,

Elumalai,

Balachandran

2024

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“…By utilizing (13) first in (12) and then making use of ( 14) there, we arrive at the inequality SO red (G ⋆ ) − SO red (H ⋆ ) > 0, as desired.…”

Section: Lemma 2 [11]mentioning

confidence: 88%

“…A topological index is a numerical quantity T I that is calculated/derived from a (chemical) graph such that T I remains the same under graph isomorphism. Many topological indices being studied in chemical graph theory have several chemical applications, for example see the recent articles [13,15].…”

Section: Introductionmentioning

confidence: 99%

On Sombor Indices of Tricyclic Graphs

Hamza¹,

Raza²,

Ali³

et al. 2023

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“…With this comprehensive database of PCP-SAFT parameters, we hope to facilitate further the application of molecular equations of state in industry and academia. The binary group/group interaction parameters can be used to estimate properties of systems containing novel molecules and enhance the description of mixtures in computer-aided molecular and process design [65,66].…”

Section: Discussionmentioning

confidence: 99%

Modeling Mixtures with PCP-SAFT: Insights from Large-Scale Parametrization and Group-Contribution Method for Binary Interaction Parameters

Rehner,

Bardow,

Gross

2023

Int J Thermophys

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Vapor/liquid equilibria of mixtures are of utmost importance in the design of chemical processes. Because of the combinatorial complexity of mixtures, the available experimental data are small when considering the large molecular space. To fill this knowledge gap, molecular equations of state like PCP-SAFT show promise due to their explicit consideration of intermolecular interactions that can be transferred to mixtures. In this work, we comprehensively assess and exploit PCP-SAFT for modeling phase equilibria of mixtures. First, we provide binary interaction parameters for 7861 binary systems for which pure-component parameters and experimental data are available. Bubble and dew point pressures are described with a median deviation of 2.3 %. Secondly, we adjust a matrix of binary group/group interaction parameters for the homosegmented and heterosegmented group-contribution (GC) methods for PCP-SAFT. Among 1389 mixtures that can be described with the GC methods, the median deviation in bubble and dew point pressures are 6.4 % for the homosegmented approach and 5.1 % for the heterosegmented approach. The detailed analysis shows the importance of hydrogen bonds in mixtures of non-self-associating components with self-associating components. The parametrization is only possible by introducing a fast numerical method to calculate the derivative of bubble and dew point pressures with respect to arbitrarily many model parameters. The approach leverages reverse mode automatic differentiation (backpropagation), the same method used in machine learning to regress millions of model parameters to large datasets.

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Molecule superstructures for computer-aided molecular and process design

Abstract: A molecular design approach that incorporates the structural information of molecules to unlock property models beyond group contribution methods.

Cited by 7 publications

References 72 publications

On the Extremal General Sombor Index of Trees with Given Pendent Vertices

On the Extremal General Sombor Index of Trees with Given Pendent Vertices

On Sombor Indices of Tricyclic Graphs

Modeling Mixtures with PCP-SAFT: Insights from Large-Scale Parametrization and Group-Contribution Method for Binary Interaction Parameters

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