1-stage CoMT-CAMD: An approach for integrated design of ORC process and working fluid using PC-SAFT

scholarly article by Johannes Schilling et al published February 2017 in Chemical Engineering Science

A Density Functional Theory for Vapor–Liquid Interfaces of Mixtures Using the Perturbed-Chain Polar Statistical Associating Fluid Theory Equation of State

A Modified Shifted Force Approach to the Wolf Summation

scientific article published on 17 December 2018

A classical density functional theory for vapor-liquid interfaces consistent with the heterosegmented group-contribution perturbed-chain polar statistical associating fluid theory

A critical evaluation of perturbation theories by Monte Carlo simulation of the first four perturbation terms in a Helmholtz energy expansion for the Lennard-Jones fluid

scientific article published in July 2017

A density functional theory for vapor-liquid interfaces using the PCP-SAFT equation of state

scientific article published in November 2009

A new equation of state for linear hard chains: Analysis of a third-order expansion of Wertheim's Thermodynamic Perturbation Theory

A new perturbation theory for electrolyte solutions

scientific article published in August 2014

A non-equilibrium thermodynamics approach to model mass and heat transport for water pervaporation through a zeolite membrane

article

A third and fourth order perturbation theory for dipolar hard spheres

scientific article published on 01 July 2018

Adsorption and Diffusion of Water, Methanol, and Ethanol in All-Silica DD3R: Experiments and Simulation

Adsorption and Diffusion of Water, Methanol, and Ethanol in All-Silica DD3R: Experiments and Simulations

An analytical approximation for the orientation-dependent excluded volume of tangent hard sphere chains of arbitrary chain length and flexibility

scientific article published in July 2012

An analytical equation of state for describing isotropic-nematic phase equilibria of Lennard-Jones chain fluids with variable degree of molecular flexibility

scientific article published in June 2015

An equation of state contribution for polar components: Polarizable dipoles

An equation of state for Stockmayer fluids based on a perturbation theory for dipolar hard spheres

scientific article published on 01 September 2019

An equation of state for the isotropic phase of linear, partially flexible and fully flexible tangent hard-sphere chain fluids

An equation-of-state contribution for polar components: Dipolar molecules

An equation-of-state contribution for polar components: Quadrupolar molecules

An improved group contribution method for PC-SAFT applied to branched alkanes: Data analysis and parameterization

Analysis of Interfacial Transport Resistivities of Pure Components and Mixtures Based on Density Functional Theory

Application of Infinite Dilution Activity Coefficients for Determining Binary Equation of State Parameters

Application of perturbation theory to a hard-chain reference fluid: an equation of state for square-well chains

article

Application of the Perturbed-Chain SAFT Equation of State to Associating Systems

Basic parameter study for the separation of a isopropanol–water mixture by using FricDiff technology

Bayesian Model Selection Helps To Choose Objectively between Thermodynamic Models: A Demonstration of Selecting a Viscosity Model Based on Entropy Scaling

article

Chemical osmosis in two-phase flow and salinity-dependent capillary pressures in rocks with microporosity

article by K. S. Schmid et al published February 2014 in Water Resources Research

Chemical potential of model electrolyte solutions consisting of hard sphere ions and hard dipoles from molecular simulations

Classical Density Functional Theory for Liquid–Fluid Interfaces and Confined Systems: A Functional for the Perturbed-Chain Polar Statistical Associating Fluid Theory Equation of State

Comparison between a Homo- and a Heterosegmented Group Contribution Approach Based on the Perturbed-Chain Polar Statistical Associating Fluid Theory Equation of State

article published in 2014

Computer-aided Molecular Design of ORC Working Fluids using PC-SAFT

Computer-aided molecular design in the continuous-molecular targeting framework using group-contribution PC-SAFT

Continuous Molecular Targeting–Computer-Aided Molecular Design (CoMT–CAMD) for Simultaneous Process and Solvent Design for CO2 Capture

Continuous-Molecular Targeting for Integrated Solvent and Process Design

Dehydration performance of a hydrophobic DD3R zeolite membrane

Density Functional Theory for Liquid–Liquid Interfaces of Mixtures Using the Perturbed-Chain Polar Statistical Associating Fluid Theory Equation of State

Density functional theory for calculating surface tensions with a simple renormalization formalism for the critical point

article by Xiaohua Tang et al published December 2010 in Journal of Supercritical Fluids

Detailed pedagogical review and analysis of Wertheim's thermodynamic perturbation theory

article

Detemplation of DDR type zeolites by ozonication

Detemplation of [B]MFI zeolite crystals by ozonication

article published in 2009

Determining force field parameters using a physically based equation of state

scientific article published on 31 May 2011

Developments in the pre-combustion CO2 capture pilot plant at the Buggenum IGCC

Different ways of looking at the force between two nanocrystals ⬇️

scientific article published on December 2015

Dipolar Hard Spheres: Comprehensive Data from Monte Carlo Simulations

Effective potentials between gold nano crystals – functional dependence on temperature ⬇️

scholarly article by G. Bauer et al published 17 September 2014 in Molecular Simulation

Efficient Conversion of Thermal Energy into Hydrogen: Comparing Two Methods to Reduce Exergy Losses in a Sulfuric Acid Decomposition Reactor

Equation of state for aqueous electrolyte systems based on the semirestricted non-primitive mean spherical approximation

Erratum: “On the vapor-liquid equilibrium of attractive chain fluids with variable degree of molecular flexibility” [J. Chem. Phys. 142, 224504 (2015)]

scientific article published on 01 December 2016

Estimation of the binary interaction parameter kij of the PC-SAFT Equation of State based on pure component parameters using a QSPR method

Extension of Wertheim's thermodynamic perturbation theory to include higher order graph integrals

scientific article published on 01 June 2019

FeO_s: An Open-Source Framework for Equations of State and Classical Density Functional Theory

scientific article published in 2023

From molecules to dollars: integrating molecular design into thermo-economic process design using consistent thermodynamic modeling

article by Johannes Schilling et al published 2017 in Molecular systems design & engineering

Grand Canonical Monte Carlo Simulations Guided by an Analytic Equation of State-Transferable Anisotropic Mie Potentials for Ethers

scientific article published on 11 May 2015

Grand canonical Monte Carlo simulations of vapor-liquid equilibria using a bias potential from an analytic equation of state

scientific article published in June 2013

Group Contribution Method for Viscosities Based on Entropy Scaling Using the Perturbed-Chain Polar Statistical Associating Fluid Theory

Identifying Pure-Component Parameters of an Analytic Equation of State Using Experimental Surface Tension or Molecular Simulations with a Transferable Force Field

Individualized force fields for alkanes, olefins, ethers and ketones based on the transferable anisotropic Mie potential

Integrated design of ORC process and working fluid using process flowsheeting software and PC-SAFT

Integrated thermo-economic design of ORC process, working fluid and equipment using PC-SAFT

article published in 2017

Integrating working fluid design into the thermo-economic design of ORC processes using PC-SAFT

article by Johannes Schilling et al published September 2017 in Energy Procedia

Integration of process and solvent design towards a novel generation of CO2 absorption capture systems

Investigating mass transport in zeolite pores by tuning the framework polarity

Modeling Copolymer Systems Using the Perturbed-Chain SAFT Equation of State

article

Modeling Polymer Systems Using the Perturbed-Chain Statistical Associating Fluid Theory Equation of State

article

Modeling of interfacial properties of multicomponent systems using density gradient theory and PCP-SAFT

Modeling of polymer phase equilibria using Perturbed-Chain SAFT

Modeling properties of the one-dimensional vapor-liquid interface: Application of classical density functional and density gradient theory

Modeling the phase equilibria of CO2 and H2S in aqueous electrolyte systems at elevated pressure

article published in 2009

Modeling the phase equilibria of hydrogen sulfide and carbon dioxide in mixture with hydrocarbons and water using the PCP-SAFT equation of state

Modification of the Wolf Method and Evaluation for Molecular Simulation of Vapor–Liquid Equilibria

scientific article published on 08 March 2018

Non-Equilibrium Thermodynamics for Engineers

Non-Equilibrium Thermodynamics for Engineers

Nonequilibrium thermodynamics of interfaces using classical density functional theory

scientific article published on 01 November 2008

Numerical aspects of classical density functional theory for one-dimensional vapor-liquid interfaces

On the Driving Force of Methanol Pervaporation through a Microporous Methylated Silica Membrane

On the Treatment of Electrostatic Interactions of Non-spherical Molecules in Equation of State Models

On the use of transport properties to discriminate Mie-type molecular models for 1-propanol optimized against VLE data

On the vapor-liquid equilibrium of attractive chain fluids with variable degree of molecular flexibility

scientific article

One-stage approach for the integrated design of ORC processes and working fluid using PC-SAFT

Particle methods in natural science and engineering

Performance and stability of multi-channel MFI zeolite membranes detemplated by calcination and ozonication in ethanol/water pervaporation

Perturbation approaches for describing dipolar fluids and electrolyte solutions

scientific article published on 01 July 2020

Perturbed-Chain SAFT: An Equation of State Based on a Perturbation Theory for Chain Molecules

Perturbed-Chain-SAFT

Phase Behavior of the System Linear Polyglycerol + Methanol + Carbon Dioxide

Phase Equilibria of Solid and Fluid Phases from Molecular Dynamics Simulations with Equilibrium and Nonequilibrium Free Energy Methods

scientific article published on 17 May 2019

Phase behavior of hyperbranched polymer systems: experiments and application of the perturbed-chain polar SAFT equation of state.

scientific article published in January 2009

Phase behavior of the system hyperbranched polyglycerol+methanol+carbon dioxide

Phase equilibria of binary mixtures with alkanes, ketones, and esters based on the Transferable Anisotropic Mie force field

Physically-based Thermodynamic Models in Integrated Process and Molecular Design

Polarizable Transferable Anisotropic United-Atom Force Field Based on the Mie Potential for Phase Equilibria: Ethers, n-Alkanes, and Nitrogen

scientific article published on 22 March 2019

Prediction of Adsorption Isotherms and Selectivities: Comparison between Classical Density Functional Theory Based on the Perturbed-Chain Statistical Associating Fluid Theory Equation of State and Ideal Adsorbed Solution Theory

scientific article published on 26 August 2019

Prediction of Contact Angles and Density Profiles of Sessile Droplets Using Classical Density Functional Theory Based on the PCP-SAFT Equation of State

Predictive density gradient theory based on nonlocal density functional theory

Publisher's Note: “A new perturbation theory for electrolyte solutions” [J. Chem. Phys. 141, 054103 (2014)]

Pure Substance and Mixture Viscosities Based on Entropy Scaling and an Analytic Equation of State

article published in 2018

Reactive Phase Equilibria in Silica Aerogel Synthesis: Experimental Study and Prediction of the Complex Phase Behavior Using the PC-SAFT Equation of State

Renormalization-Group Corrections to the Perturbed-Chain Statistical Associating Fluid Theory for Binary Mixtures

Reply to Comment on “Perturbed-Chain SAFT: An Equation of State Based on a Perturbation Theory for Chain Molecules”

Self-Diffusion Coefficients from Entropy Scaling Using the PCP-SAFT Equation of State

Simultaneous Optimization of Working Fluid and Process for Organic Rankine Cycles Using PC-SAFT

article

Surface tension of droplets and Tolman lengths of real substances and mixtures from density functional theory

scientific article published on 01 April 2018

The isotropic-nematic and nematic-nematic phase transition of binary mixtures of tangent hard-sphere chain fluids: an analytical equation of state

scientific article published in January 2014

The isotropic-nematic phase transition of tangent hard-sphere chain fluids--pure components

scientific article published in July 2013

Theory of model electrolyte solutions: Assessing the short- and long-ranged contributions by molecular simulations

Thermal Conductivity of Real Substances from Excess Entropy Scaling Using PCP-SAFT

Thermodynamic modeling of complex systems using PC-SAFT

Three-body effects in triplets of capped gold nanocrystals

Transferability of cross-interaction pair potentials: Vapor-liquid phase equilibria of n-alkane/nitrogen mixtures using the TAMie force field

Transferable Anisotropic United-Atom Force Field Based on the Mie Potential for Phase Equilibria: Aldehydes, Ketones, and Small Cyclic Alkanes

Transferable Anisotropic United-Atom Force Field Based on the Mie Potential for Phase Equilibrium Calculations: n-Alkanes and n-Olefins

scientific article published on 14 August 2015

Tuning the framework polarity in MFI membranes by deboronation: Effect on mass transport

Two performance indicators for the characterization of the entropy production in a process unit

Using an Analytic Equation of State to Obtain Quantitative Solubilities of CO2 by Molecular Simulation

Vapor-liquid equilibria simulation and an equation of state contribution for dipole-quadrupole interactions.

scientific article published on 12 December 2007