Enthalpy of vaporization ≈ Enthalpy of vaporization
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Revisiting OPLS Force Field Parameters for Ionic Liquid Simulations Open
Our OPLS-2009IL force field parameters (J. Chem. Theory Comput. 2009, 5, 1038-1050) were originally developed and tested on 68 unique ionic liquids featuring the 1-alkyl-3-methylimidazolium [RMIM], N-alkylpyridinium [RPyr], and choline cat…
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Water Activation in Solar‐Powered Vapor Generation Open
Solar‐powered vapor evaporation (SVG), based on the liquid‐gas phase conversion concept using solar energy, has been given close attention as a promising technology to address the global water shortage. At molecular level, water molecules …
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Thermophysical Properties of the Lennard-Jones Fluid: Database and Data Assessment Open
Literature data on the thermophysical properties of the Lennard-Jones fluid, which were sampled with molecular dynamics and Monte Carlo simulations, were reviewed and assessed. The literature data were complemented by simulation data from …
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Phase Transition Enthalpy Measurements of Organic and Organometallic Compounds and Ionic Liquids. Sublimation, Vaporization, and Fusion Enthalpies from 1880 to 2015. Part 2. C11–C192 Open
The second part of this compendium concludes with a collection of phase change enthalpies of organic molecules inclusive of C11–C192 reported over the period 1880–2015. Also included are phase change enthalpies including fusion, vaporizati…
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2D MoN<sub>1.2</sub>‐rGO Stacked Heterostructures Enabled Water State Modification for Highly Efficient Interfacial Solar Evaporation Open
Improving interfacial solar evaporation performance is crucial for the practical application of this technology in solar‐driven seawater desalination. Lowering evaporation enthalpy is one of the most promising and effective strategies to s…
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Molecular interactions in nanocellulose assembly Open
The contribution of hydrogen bonds and the London dispersion force in the cohesion of cellulose is discussed in the light of the structure, spectroscopic data, empirical molecular-modelling parameters and thermodynamics data of analogue mo…
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Heat of Vaporization Measurements for Ethanol Blends Up To 50 Volume Percent in Several Hydrocarbon Blendstocks and Implications for Knock in SI Engines Open
The objective of this work was to measure knock resistance metrics for ethanol-hydrocarbon blends with a primary focus on development of methods to measure the heat of vaporization (HOV). Blends of ethanol at 10 to 50 volume percent were p…
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Vapor pressure of ionic liquids at low temperatures from AC-chip-calorimetry Open
A new method for the determination of vaporization enthalpies of ionic liquids using mass loss rates from AC-chip-calorimetry at low temperatures and a reliable estimate of the boiling temperature of [EMIm][NTf2] (Tb = (1120 ± 50) K).
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Updated versions of the generalized Soave α-function suitable for the Redlich-Kwong and Peng-Robinson equations of state Open
More than 40 years after their publication, updated versions of the generalized Soave α-function (α(Tr,ω)=[1+m(ω)(1−Tr0.5)]2) suitable for the Redlich-Kwong (RK) and Peng-Robinson (PR) equations of state (EoS) are proposed in this work. Th…
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Quantifying intermolecular interactions of ionic liquids using cohesive energy densities Open
For ionic liquids (ILs), both the large number of possible cation + anion combinations and their ionic nature provide a unique challenge for understanding intermolecular interactions. Cohesive energy density, ced , is used to quantify the …
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Energy Storage in Metallic Glasses via Flash Annealing Open
When the temperature rises in a kinetically frozen and out‐of‐equilibrium system, such as a structural glass, thermal activation usually drives a relaxation to a lower enthalpy state. This is the essence of the ubiquitous thermal ageing of…
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Molecular dynamics study on condensation/evaporation coefficients of chain molecules at liquid–vapor interface Open
The structure and thermodynamic properties of the liquid–vapor interface are of fundamental interest for numerous technological implications. For simple molecules, e.g., argon and water, the molecular condensation/evaporation behavior depe…
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Determining Students’ Conceptual Understanding Level of Thermodynamics Open
Science students find heat, temperature, enthalpy and energy in chemical reactions to be some of the most difficult subjects. It is crucial to define their conceptual understanding level in these subjects so that educators can build upon t…
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Critical assessment of water enthalpy characterization through dark environment evaporation Open
Comparative evaporation rate testing in a dark environment, commonly used to characterize a reduced vaporization enthalpy in interfacial solar evaporators, requires the assumption of equal energy input between cases. However, this assumpti…
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Thermodynamic and Physical Property Estimation of Compounds Derived from the Fast Pyrolysis of Lignocellulosic Materials Open
The development of biomass pyrolysis oil refineries is a very promising path for the production of biofuels and bioproducts from lignocellulosic materials. Given that bio-oil is a complex mixture of organic compounds, the production of val…
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Searching for Sustainable Refrigerants by Bridging Molecular Modeling with Machine Learning Open
We present here a novel integrated approach employing machine learning algorithms for predicting thermophysical properties of fluids. The approach allows obtaining molecular parameters to be used in the polar soft-statistical associating f…
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Use of 300,000 pseudo‐experimental data over 1800 pure fluids to assess the performance of four cubic equations of state: <span>SRK</span>, <span>PR</span>, <span><i>tc</i>‐RK</span>, and <span><i>tc</i>‐PR</span> Open
The guidelines to constitute a database containing, for 1800 pure fluids, more than 300,000 pseudo‐experimental vapor pressure, liquid density, enthalpy of vaporization, and liquid heat capacity data are described. Such a database provides…
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A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations Open
The quality of atomistic simulations depends decisively on the accuracy of the underlying energy function (force field). Of particular importance for condensed-phase properties are nonbonded interactions, including the electrostatic and Le…
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Accuracy Test of the OPLS-AA Force Field for Calculating Free Energies of Mixing and Comparison with PAC-MAC Open
We have calculated the excess free energy of mixing of 1053 binary mixtures with the OPLS-AA force field using two different methods: thermodynamic integration (TI) of molecular dynamics simulations and the Pair Configuration to Molecular …
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Predicting Critical Properties and Acentric Factors of Fluids Using Multitask Machine Learning Open
Machine Learning for Pharmaceutical Discovery and Synthesis Consortium, efense Advanced Research Projects Agency - Accelerated Molecular Discover
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Refinement of the Optimized Potentials for Liquid Simulations Force Field for Thermodynamics and Dynamics of Liquid Alkanes Open
Torsion and Lennard-Jones parameters of the optimized potentials for liquid simulations (OPLS) all-atom force field have been refined for describing thermodynamics and dynamics of a wide range of liquid alkanes. Monte Carlo statistical mec…
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Calculation of the Vapour Pressure of Organic Molecules by Means of a Group-Additivity Method and Their Resultant Gibbs Free Energy and Entropy of Vaporization at 298.15 K Open
The calculation of the vapour pressure of organic molecules at 298.15 K is presented using a commonly applicable computer algorithm based on the group-additivity method. The basic principle of this method rests on the complete breakdown of…
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Assessing the performance of non‐associating <span>SAFT</span>‐type equations of state to reproduce vapor pressure, liquid density, enthalpy of vaporization, and liquid heat capacity data of 1800 pure fluids Open
The performance of the PC‐SAFT and I ‐PC‐SAFT EoS in correlating , , , , and critical coordinates of 1800 pure compounds that consist of 1252 non‐self‐associating and 548 self‐associating compounds is evaluated. The PC‐SAFT equation is abl…
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A Deep Potential model for liquid–vapor equilibrium and cavitation rates of water Open
Computational studies of liquid water and its phase transition into vapor have traditionally been performed using classical water models. Here, we utilize the Deep Potential methodology—a machine learning approach—to study this ubiquitous …
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Prediction of thermodynamic properties: centerpiece approach—how do we avoid confusion and get reliable results? Open
The absolute vapor pressures of three amino-alcohols were measured using the transpiration method. The consistent set of standard molar enthalpies of vaporization for eighteen amino-alcohols was evaluated using empirical and structure–prop…
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Predicting the Thermodynamics of Ionic Liquids: What to Expect from PC-SAFT and COSMO-RS? Open
Peer-reviewed manuscript of our computational study devoted to the illustration of the predictive power of PC-SAFT and COSMO-RS for the thermodynamic properties of ionic liquids. Find the published version at https://doi.org/10.1021/acs.jp…
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A five-parameter cubic equation of state for pure fluids and mixtures Open
A five parameter cubic equation of state, named 5PGDN is presented for the prediction of thermodynamic properties of pure fluids and mixtures. A new alpha function is proposed with two compound specific parameters which are estimated by ma…
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A Polarization-Consistent Model for Alcohols to Predict Solvation Free Energies Open
Classical nonpolarizable models, normally based on a combination of Lennard-Jones sites and point charges, are extensively used to model thermodynamic properties of fluids, including solvation. An important shortcoming of these models is t…
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Webbing a network of reliable thermochemistry around lignin building blocks: tri-methoxy-benzenes Open
Methoxy-substituted benzenes are the simplest fragments from the lignin separation feedstock.
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Perfluoropolyethers: Development of an All-Atom Force Field for Molecular Simulations and Validation with New Experimental Vapor Pressures and Liquid Densities Open
A force field for perfluoropolyethers (PFPEs) based on the general optimized potentials for liquid simulations all-atom (OPLS-AA) force field has been derived in conjunction with experiments and ab initio quantum mechanical calculations. V…