A5012444623- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Phase Equilibria and Thermodynamics
- Chemical Thermodynamics and Molecular Structure
- Thermodynamic properties of mixtures
- Crystallography and molecular interactions
- Spectroscopy and Quantum Chemical Studies
- Advanced Chemical Physics Studies
- Refrigeration and Air Conditioning Technologies
- Advanced Thermodynamics and Statistical Mechanics
- Protein Structure and Dynamics
- Material Dynamics and Properties
- nanoparticles nucleation surface interactions
- Ionic liquids properties and applications
- Atmospheric Ozone and Climate
- Catalysis for Biomass Conversion
- Computational Drug Discovery Methods
- Inorganic Fluorides and Related Compounds
- Electrocatalysts for Energy Conversion
- Spacecraft and Cryogenic Technologies
- Analytical Chemistry and Chromatography
- Advanced Physical and Chemical Molecular Interactions
- Free Radicals and Antioxidants
- Chemical and Physical Properties in Aqueous Solutions
- Carbon Dioxide Capture Technologies
Technische Universität Braunschweig
2016-2025
RWTH Aachen University
2016
Swinburne University of Technology
2005-2011
University of Notre Dame
2009-2010
The University of Western Australia
2001
Westfälische Hochschule
2000
A. N. Nesmeyanov Institute of Organoelement Compounds
1996
University of Freiburg
1968
Different fluoropropenes are currently considered as refrigerants, either pure compounds or components in low GWP (global warming potential) refrigerant mixtures. However, experimental data for the thermophysical properties of and their mixtures general rare, which hampers exploration performance technical applications. In our earlier work [Raabe, G.; Maginn, E. J. Phys. Chem. B2010, 114, 10133–10142; Raabe, G. B2012, 116, 5744–5751], we introduced a transferable force field that enables...
The role of bond flexibility on the dielectric constant water is investigated via molecular dynamics simulations using a flexible intermolecular potential SPC/Fw [Y. Wu, H. L. Tepper, and G. A. Voth, J. Chem. Phys. 128, 024503 (2006)]. Dielectric constants densities are reported for liquid phase at temperatures 298.15 K 473.15 supercritical 673.15 pressures between 0.1 MPa 200 MPa. Comparison with both experimental data other rigid potentials indicates that introducing significantly improves...
The European Union (EU) legislation 2006/40/EC bans from January 2011 the cooperative marketing of new car types that use refrigerants in their heating, ventilation, and air conditioning (HVAC) systems with global warming potentials (GWP) higher than 150. Thus, phase-out presently used tetrafluoroethane refrigerant R134a necessitates adoption alternative refrigerants. Fluoropropenes such as 2,3,3,3-tetrafluoro-1-propene (HFO-1234yf) are currently regarded promising low GWP refrigerants, but...
Thermodynamic properties are often modeled by classical force fields which describe the interactions on atomistic scale. Molecular simulations used for retrieving thermodynamic data from such models, and many simulation techniques computer codes available that purpose. In present round robin study, following fundamental question is addressed: Will different user groups working with obtain coinciding results within statistical uncertainty of their data? A set 24 simple tasks defined solved...
Different fluoropropenes are currently considered as refrigerants, either pure compounds or components in low GWP (global warming potential) refrigerant mixtures. Due to their limited commercial production, experimental data for the thermophysical properties of and mixtures general rare, which hampers exploration performance technical applications. In principle, molecular simulation can be used predict relevant refrigerants blends, provided that adequate intermolecular potential functions...
Molecular dynamics simulations for the shear viscosity and self-diffusion coefficient of pure water were performed to investigate effect including intramolecular degrees freedom in simple point charge (SPC) models over a wide range state points. Results are reported flexible SPC/Fw model, its rigid SPC counterpart, widely used SPC/E model. The covered liquid phase from 277.15 363.15 K supercritical at 673.15 pressures up 200 MPa. flexibility exhibited by model results slowing down dynamics....
Hydrofluoroolefins (HFO) are considered as the fourth generation of working fluids they exhibit a low Global Warming Potential, though at moment, only few members HFO family commercialized. For most compounds, experimental data for their thermophysical properties rare, which hampers exploration performance in technical applications. In our earlier work [Raabe, G.; Maginn, E. J. Phys. Chem. B 2010, 114, 10133−10142; Raabe, G. 2012, 116, 5744–5751], we have introduced transferable force field...
Intermolecular parameters in force fields for molecular simulation studies of thermophysical properties are typically derived through an iterative fitting process to experimental data. However, this approach suffers from extremely high computational cost because the necessity perform simulations a multitude parameter values. While machine learning approaches have emerged recent years bottom-up derivation interatomic potentials quantum chemical simulations, their application top-down methods...
We have performed molecular dynamics simulations to determine the densities and heat of vaporization as well structural information for 1-alkyl-3-methyl-imidazolium based ionic liquids [amim][Cl] [amim][BF(4)] in temperature range from 298 363 K. In this simulation study, we used an united atom model Liu et al. [Phys. Chem. Phys. 8, 1096 (2006)] [emim(+)] [bmim(+)] cations, which extended [hmim]-ILs combined with parameters Canongia Lopes [J. B 108, 2038 (2004)] [Cl(-)] anion. Our results...
Hydrofluoroolefines (HFOs) are considered as fourth generation of working fluids, either pure compounds or components in refrigerant blends. However, limited information on the thermophysical properties newly introduced hydrofluoroolefine and their mixtures impedes exploration performance technical applications. Molecular simulation studies have proven to yield reliable predictions phase behavior transport hydrofluoroolefines also hydrochlorofluoroolefine mixture with "conventional...
The European Union legislation 2006/40/EC results in a phase-out of the presently used tetrafluoroethane refrigerant R134a from automotive heating ventilation and air conditioning systems. This necessitates adoption alternative refrigerants, 2,3,3,3-tetrafluoro-1-propene (HFO-1234yf) is currently regarded as most promising refrigerant. However, lack experimental data hampers independent studies on its performance technical applications. We have developed force field for HFO-1234yf that...
Electrocatalytic hydrogenation of furfural on metal surfaces has become an important research subject due to the potential reaction product 2-methylfuran as a renewable energy resource. Identifying effective determinants in this process requires thorough investigation complex electrode-electrolyte interactions, which considers variety influential components. In work, operando electrochemical Raman Spectroscopy and Molecular Dynamics simulations were utilized investigate different...
The authors performed Gibbs ensemble simulations on the vapor-liquid equilibrium of water to investigate influence incorporating intramolecular degrees freedom in simple point charge (SPC) model. Results for vapor pressures, saturation densities, heats vaporization, and critical two different flexible models are compared with data corresponding rigid SPC SPC/E models. They found that introduction internal vibrations, also their parametrization, has an observable effect prediction coexistence...
The ternary mixture of CO2, the tetrafluoroethane R-134a, and trans-1,3,3,3-tetrafluoro-1-propene (R-1234ze(E)) has recently been proposed as refrigerant blend R-445A for mobile air conditioning (MAC) systems. However, lack experimental data thermophysical properties this hampers studies on its performance in MAC systems or other potential technical applications. In our earlier work [Raabe, G.; Maginn, E. J., J. Phys. Chem. B 2010, 114, 10133–10142; Raabe, G. B. 2012, 116, 5744–5751], we...
The vapor–liquid coexistence properties of mercury are determined from molecular simulation using empirical intermolecular potentials, ab initio two-body and an effective multibody potential. Comparison with experiment shows that pair-interactions alone inadequate to account for the mercury. It is shown very good agreement between theory can be obtained by combining accurate potential addition empirically contribution. As a consequence this contribution, we reliably predict mercury’s phase...
We have performed molecular dynamics simulations to determine the densities, excess energies of mixing, and structural properties binary mixtures 1-alkyl-3-methylimidazolium chloride ionic liquids (ILs) [amim][Cl] ethanol 1-propanol in temperature range from 298.15to363.15K. As our previous work [J. Chem. Phys. 128, 154509 (2008)], simulation studies are based on a united atom model Liu et al. [Phys. 8, 1096 (2006)] for 1-ethyl- 1-butyl-3-methylimidazolium cations [emim+] [bmim+], which we...
Fluoropropenes such as R-1234yf or R-1234ze(E) have attracted attention low GWP (global warming potential) refrigerants, both pure compounds but also to an increasing extent components in refrigerant blends. In our earlier work [Raabe, G.; Maginn, E. J. Phys. Chem. B 2010, 114, 10133–10142 and Raabe, G. 2012, 116, 5744–5751], we introduced a transferable force field for different fluoropropene compounds. This molecular model has already been applied predictive simulation studies on the...
The calculation of solvation free energies ΔGsolv by molecular simulations is great interest as they are linked to other physical properties such relative solubility, partition coefficient, and activity coefficient. However, shortcomings in models can lead deviations from experimental data. Various studies have demonstrated the impact partial charges on energy results. Consequently, methods for aimed at more accurate predictions subject various literature. Here we compare two derive general...
New experimental data are presented for the vapor−liquid equilibria in binary systems nitrogen + methane, ethane, and methane ethane including saturated liquid densities covering a temperature range of 130 K to 270 pressures up 10.1 MPa. On basis new these mixtures, which may be regarded as model performance widely used group contribution equations state VTPR PSRK was investigated. These studies focused on equations' ability represent accurately over wide temperatures when constant volume...