4.6 Article

Phase equilibria modeling of cross-associating systems guided by a quantum chemical multi-conformational framework

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Physical

The effect of alkylation on the micro-solvation of ethers revealed by highly localized water librational motion

D. Mihrin et al.

Summary: This study investigates the non-covalent intermolecular forces involved in the micro-solvation of ether molecules using far-infrared spectroscopy. The results show that far-infrared observables can differentiate subtle effects introduced by alkyl substituents and serve as experimental benchmarks for modern quantum chemical methods.

JOURNAL OF CHEMICAL PHYSICS (2022)

Article Engineering, Chemical

Application of Quantum Chemistry Insights to the Prediction of Phase Equilibria in Associating Systems

John Towne et al.

Summary: Thermodynamic models that take association into account are important for predicting multiphase equilibria. By considering the relationship between chemical and perturbation theories, this study proposes a method for estimating association parameters using quantum chemistry calculations and statistical mechanics. The estimated parameters can be used to reduce the number of adjustable model parameters for equations of state.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2021)

Article Physics, Condensed Matter

A resummed thermodynamic perturbation theory for positive and negative hydrogen bond cooperativity in water

Bennett D. Marshall

JOURNAL OF PHYSICS-CONDENSED MATTER (2019)

Article Chemistry, Multidisciplinary

Software update: the ORCA program system, version 4.0

Frank Neese

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)

Article Engineering, Chemical

Extensive Study of the Capabilities and Limitations of the CPA and sPC-SAFT Equations of State in Modeling a Wide Range of Acetic Acid Properties

Rafael T. C. S. Ribeiro et al.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2018)

Article Chemistry, Physical

A second order thermodynamic perturbation theory for hydrogen bond cooperativity in water

Bennett D. Marshall

JOURNAL OF CHEMICAL PHYSICS (2017)

Article Chemistry, Physical

Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory

Dimitrios G. Liakos et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

Article Chemistry, Physical

The influence of large-amplitude librational motion on the hydrogen bond energy for alcohol-water complexes

J. Andersen et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)

Article Chemistry, Physical

Resummed thermodynamic perturbation theory for bond cooperativity in associating fluids

Bennett D. Marshall et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

Article Engineering, Chemical

Modeling of the Thermodynamics of the Acetic Acid-Water Mixture Using the Cubic-Plus-Association Equation of State

Martin P. Breil et al.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2011)

Article Chemistry, Physical

Intramolecular association within the SAFT framework

Ane S. Avlund et al.

MOLECULAR PHYSICS (2011)

Article Chemistry, Physical

A combined Raman- and infrared jet study of mixed methanol-water and ethanol-water clusters

Marija Nedic et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Efficient Structure Optimization with Second-Order Many-Body Perturbation Theory: The RIJCOSX-MP2 Method

Simone Kossmann et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

Article Engineering, Chemical

Phase equilibrium modelling for mixtures with acetic acid using an association equation of state

Nuria Muro-Sune et al.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2008)

Article Energy & Fuels

Solvation phenomena in association theories with applications to oil & gas and chemical industries

G. M. Kontogeorgis et al.

OIL & GAS SCIENCE AND TECHNOLOGY-REVUE D IFP ENERGIES NOUVELLES (2008)

Article Chemistry, Multidisciplinary

Hartree-Fock exchange fitting basis sets for H to Rn

Florian Weigend

JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)

Article Engineering, Chemical

Investigating models for associating fluids using spectroscopy

Nicolas von Solms et al.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2006)

Review Engineering, Chemical

Ten years with the CPA (Cubic-Plus-Association) equation of state. Part 1. Pure compounds and self-associating systems

Georgios M. Kontogeorgis et al.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2006)

Review Engineering, Chemical

Ten years with the CPA (Cubic-Plus-Association) equation of state. Part 2. Cross-associating and multicomponent systems

Georgios M. Kontogeorgis et al.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2006)

Article Engineering, Chemical

Application of the cubic-plus-association (CPA) equation of state to complex mixtures with aromatic hydrocarbons

GK Folas et al.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2006)

Article Chemistry, Physical

Accurate Coulomb-fitting basis sets for H to Rn

F Weigend

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)

Article Engineering, Chemical

Application of the cubic-plus-association (CPA) equation of state to cross-associating systems

GK Folas et al.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2005)

Article Thermodynamics

Application of the CPA equation of state to organic acids

SO Derawi et al.

FLUID PHASE EQUILIBRIA (2004)

Article Chemistry, Physical

Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations

F Weigend et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

Article Engineering, Chemical

Perturbed-chain SAFT: An equation of state based on a perturbation theory for chain molecules

J Gross et al.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2001)