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Transferable Potentials for Phase Equilibria. 6. United-Atom Description for Ethers, Glycols, Ketones, and Aldehydes

https://doi.org/10.1021/jp049459w
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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen
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Ueber die Anwendung des Satzes vom Virial in der kinetischen Theorie der Gase
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J. Gmehling, U. Onken, W. Arlt: Vapor‐Liquid‐Equilibrium Data Collection, in der Reihe: Chemistry Data Series, Vol. I. Parts 3 + 4 Aldehydes and Ketones Ethers, Dechema, Frankfurt 1979. 624 Seiten. Part 6a Aliphatic Hydrocarbons C4‐C6, Dechema, Frankfurt 1980, 687 Seiten. Part 6b Aliphatic…
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An all atom force field for simulations of proteins and nucleic acids
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Determining atom‐centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis
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Monte Carlo simulations of liquid alkyl ethers with the OPLS potential functions
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Computer Simulation of Liquids
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Fluid properties simulation challenge: Recommendations for problem II(f): triethylene glycol density
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Influence of Analyte Overloading on Retention in Gas−Liquid Chromatography: A Molecular Simulation View
inferredcites →https://doi.org/10.1021/ac0200116openalex-snapshot
Molecular Simulation of Concurrent Gas−Liquid Interfacial Adsorption and Partitioning in Gas−Liquid Chromatography
inferredcites →https://doi.org/10.1021/ie970740popenalex-snapshot
Intra- and Intermolecular Hydrogen Bonding of 2-Methoxyethanol and 2-Butoxyethanol in n-Hexane
inferredcites →https://doi.org/10.1021/j100151a021openalex-snapshot
Force field for simulations of 1,2-dimethoxyethane and poly(oxyethylene) based upon ab initio electronic structure calculations on model molecules
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Quantum Chemical Conformational Analysis of 1,2-Ethanediol: Correlation and Solvation Effects on the Tendency To Form Internal Hydrogen Bonds in the Gas Phase and in Aqueous Solution
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A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules
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inferredcites →https://doi.org/10.1021/je990281uopenalex-snapshot
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Transferable Potentials for Phase Equilibria. 4. United-Atom Description of Linear and Branched Alkenes and Alkylbenzenes
inferredcites →https://doi.org/10.1021/jp003882xopenalex-snapshot
Monte Carlo Calculations for Alcohols and Their Mixtures with Alkanes. Transferable Potentials for Phase Equilibria. 5. United-Atom Description of Primary, Secondary, and Tertiary Alcohols
inferredcites →https://doi.org/10.1021/jp013759lopenalex-snapshot
Aggregation in Dilute Solutions of 1-Hexanol in n-Hexane: A Monte Carlo Simulation Study
inferredcites →https://doi.org/10.1021/jp026994sopenalex-snapshot
Computer Simulation of Met-Enkephalin Using Explicit Atom and United Atom Potentials: Similarities, Differences, and Suggestions for Improvement
inferredcites →https://doi.org/10.1021/jp972543+openalex-snapshot
Transferable Potentials for Phase Equilibria. 1. United-Atom Description of n -Alkanes
inferredcites →https://doi.org/10.1021/jp984742eopenalex-snapshot
Novel Configurational-Bias Monte Carlo Method for Branched Molecules. Transferable Potentials for Phase Equilibria. 2. United-Atom Description of Branched Alkanes
inferredcites →https://doi.org/10.1021/jp990822mopenalex-snapshot
Transferable Potentials for Phase Equilibria. 3. Explicit-Hydrogen Description of Normal Alkanes
inferredcites →https://doi.org/10.1021/jp992399nopenalex-snapshot
Molecular Simulation of Poly-α-olefin Synthetic Lubricants: Impact of Molecular Architecture on Performance Properties
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Self-Adapting Fixed-End-Point Configurational-Bias Monte Carlo Method for the Regrowth of Interior Segments of Chain Molecules with Strong Intramolecular Interactions
inferredcites →https://doi.org/10.1021/ma951621topenalex-snapshot
Conformations and Structures of Poly(oxyethylene) Melts from Molecular Dynamics Simulations and Small-Angle Neutron Scattering Experiments
inferredcites →https://doi.org/10.1063/1.1318768openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.1340605openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.1516591openalex-snapshot
Role of intramolecular energy on polyolefin miscibility: Isotactic polypropylene/polyethylene blends
inferredcites →https://doi.org/10.1063/1.1743822openalex-snapshot
Monte Carlo Equation of State of Molecules Interacting with the Lennard-Jones Potential. I. A Supercritical Isotherm at about Twice the Critical Temperature
inferredcites →https://doi.org/10.1063/1.462037openalex-snapshot
Simulation of polyethylene above and below the melting point
inferredcites →https://doi.org/10.1063/1.477787openalex-snapshot
Critical point and phase behavior of the pure fluid and a Lennard-Jones mixture
inferredcites →https://doi.org/10.1073/pnas.082046199openalex-snapshot
De novo design of biomimetic antimicrobial polymers
inferredcites →https://doi.org/10.1080/00268970110097866openalex-snapshot
Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble
inferredcites →https://doi.org/10.1080/00268978700101491openalex-snapshot
Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble
inferredcites →https://doi.org/10.1080/00268978800100361openalex-snapshot
Phase equilibria by simulation in the Gibbs ensemble
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Computer simulations in the Gibbs ensemble
inferredcites →https://doi.org/10.1080/00268979000101591openalex-snapshot
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inferredcites →https://doi.org/10.1080/00268979200100061openalex-snapshot
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inferredcites →https://doi.org/10.1080/00268979809482365openalex-snapshot
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inferredcites →https://doi.org/10.1088/0953-8984/4/12/006openalex-snapshot
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inferredcites →https://doi.org/10.1093/oso/9780198803195.001.0001openalex-snapshot
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inferredcites →https://doi.org/10.1103/physreve.52.602openalex-snapshot
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inferredcites →https://doi.org/10.1103/physrevlett.61.2635openalex-snapshot
New Monte Carlo technique for studying phase transitions
inferredcites →https://doi.org/10.1103/physrevlett.63.1195openalex-snapshot
Optimized Monte Carlo data analysis
inferredcites →https://doi.org/10.1103/physrevlett.68.193openalex-snapshot
Scaling fields and universality of the liquid-gas critical point

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Machine learning-assisted exploration of covalent organic frameworks for short-chain per- and polyfluoroalkyl substances (PFAS) removal from water
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Vapour-liquid equilibrium of acetone-CO2 mixtures of different compositions at the vicinity of the critical point
inferred← citeshttps://doi.org/10.1016/j.jece.2025.120263openalex-snapshot
Interpretable machine learning assisted screening of metal-organic frameworks for methane adsorption mechanism exploration under low and high pressures
inferred← citeshttps://doi.org/10.1016/j.jece.2026.124053openalex-snapshot
Machine learning-based high-throughput screening of metal-organic frameworks for ppb-level acetone capture in semiconductor environment
inferred← citeshttps://doi.org/10.1016/j.jil.2023.100071openalex-snapshot
Molecular modeling of 1-butyl-3-methylimidazolium based ionic liquids for potential applications in the desulfurization of diesel fuel
inferred← citeshttps://doi.org/10.1016/j.jocs.2015.09.002openalex-snapshot
Solubilities of CO2, CH4, C2H6, and SO2 in ionic liquids and Selexol from Monte Carlo simulations
inferred← citeshttps://doi.org/10.1016/j.memsci.2014.06.017openalex-snapshot
Estimating gas permeability and permselectivity of microporous polymers
inferred← citeshttps://doi.org/10.1016/j.memsci.2019.117798openalex-snapshot
Screening PIM-1 performance as a membrane for binary mixture separation of gaseous organic compounds
inferred← citeshttps://doi.org/10.1016/j.micromeso.2008.01.047openalex-snapshot
MTBE adsorption and diffusion in silicalite-1
inferred← citeshttps://doi.org/10.1016/j.micromeso.2016.05.006openalex-snapshot
Experimental and computational study of ethane and ethylene adsorption in the MIL-53(Al) metal organic framework
inferred← citeshttps://doi.org/10.1016/j.micromeso.2022.112024openalex-snapshot
Diffusion behavior of gas molecules in the one-dimensional channel of AlPO4-5 molecular sieves
inferred← citeshttps://doi.org/10.1016/j.molliq.2006.12.019openalex-snapshot
Molecular simulation of the thermophysical properties of fluids: From understanding toward quantitative predictions
inferred← citeshttps://doi.org/10.1016/j.molliq.2010.10.005openalex-snapshot
Molecular dynamics simulations and femtosecond optical Kerr effect spectroscopy of methanol/acetone mixtures
inferred← citeshttps://doi.org/10.1016/j.molliq.2013.05.001openalex-snapshot
Molecular dynamics study of the volumetric and hydrophobic properties of the amphiphilic molecule C8E6
inferred← citeshttps://doi.org/10.1016/j.molliq.2014.05.025openalex-snapshot
Effect of organic solvent on mutual diffusion and ionic behavior near liquid–liquid interface by molecular dynamics simulations
inferred← citeshttps://doi.org/10.1016/j.molliq.2014.09.050openalex-snapshot
Fluid phase behavior of ethylene glycol + water mixtures (at operating conditions of the first-stage esterification reactors for PET synthesis) by molecular simulations and activity coefficient (γ–φ) method
inferred← citeshttps://doi.org/10.1016/j.molliq.2015.06.026openalex-snapshot
Extension of the TraPPE-UA force field to the simulation of vapor–liquid phase equilibria of vinyl acetate system
inferred← citeshttps://doi.org/10.1016/j.molliq.2016.12.113openalex-snapshot
Monte Carlo predictions for vapor-liquid equilibria of N-Methyl-2-pyrrolidone + benzene + thiophene
inferred← citeshttps://doi.org/10.1016/j.molliq.2017.06.074openalex-snapshot
Prediction of binary phase behavior for supercritical carbon dioxide + 1-pentanol, 2-pentanone, 1-octene or ethylbenzene via molecular simulation
inferred← citeshttps://doi.org/10.1016/j.molliq.2017.06.083openalex-snapshot
Solvation free energy of solvation of biomass model cellobiose molecule: A molecular dynamics analysis
inferred← citeshttps://doi.org/10.1016/j.molliq.2018.05.101openalex-snapshot
A review of molecular simulation applied in vapor-liquid equilibria (VLE) estimation of thermodynamic cycles
inferred← citeshttps://doi.org/10.1016/j.molliq.2018.11.075openalex-snapshot
Supra-molecular structure and rheological aspects of liquid terminal 1,n‑diols from ethylene glycol, 1,3‑propandiol, 1,4‑butanediol to 1,5‑pentanediol
inferred← citeshttps://doi.org/10.1016/j.molliq.2020.112860openalex-snapshot
Effects of salts and silica nanoparticles on oil-brine interfacial properties under hydrocarbon reservoir conditions: A molecular dynamics simulation study
inferred← citeshttps://doi.org/10.1016/j.molliq.2020.114576openalex-snapshot
United atom model via interactions with explicit water (UAMI-EW): Alcohols and ketones
inferred← citeshttps://doi.org/10.1016/j.molliq.2021.116091openalex-snapshot
Structure and single particle dynamics of the vapour-liquid interface of acetone-CO2 mixtures
inferred← citeshttps://doi.org/10.1016/j.molliq.2021.116243openalex-snapshot
A molecular dynamics study of the effect of functional groups and side chain on adsorption of alcoholic surfactant and interfacial thermal transport
inferred← citeshttps://doi.org/10.1016/j.molliq.2021.116740openalex-snapshot
Transferable potential for phase equilibrium of trialkyl borates
inferred← citeshttps://doi.org/10.1016/j.molliq.2022.119215openalex-snapshot
Effect of polymer structure and chemistry on viscosity index, thickening efficiency, and traction coefficient of lubricants
inferred← citeshttps://doi.org/10.1016/j.molliq.2022.119525openalex-snapshot
The effect of the molecular structure of alkyl ether carboxylate surfactants on the oil–water interfacial tension
inferred← citeshttps://doi.org/10.1016/j.molliq.2023.122070openalex-snapshot
Polarization-consistent force field for ketones
inferred← citeshttps://doi.org/10.1016/j.molliq.2023.123111openalex-snapshot
Intermolecular charge fluxes and terahertz spectral features of liquid methanol
inferred← citeshttps://doi.org/10.1016/j.molliq.2024.123959openalex-snapshot
Molecular mechanism of decoupling between the fluorescence anisotropy thermograms of diphenylhexatriene and the thermotropic phase transitions of biomimetic ion pair amphiphile bilayers
inferred← citeshttps://doi.org/10.1016/j.molliq.2024.125043openalex-snapshot
Exploring relaxation behaviors in Hydrogen-Bond networks within binary mixtures of propylene carbonate and primary alcohols through broadband dielectric spectroscopy and molecular dynamic simulation
inferred← citeshttps://doi.org/10.1016/j.molliq.2025.127211openalex-snapshot
Prediction of thermodynamic properties of m-cresol: Comparison of TraPPE-UA and OPLS-AA force fields
inferred← citeshttps://doi.org/10.1016/j.molliq.2026.129712openalex-snapshot
Molecular origins of surfactant synergy: integrated experiments and simulations reveal interfacial mechanisms for enhanced CO₂ foam performance
inferred← citeshttps://doi.org/10.1016/j.pmatsci.2025.101642openalex-snapshot
Organogels: Mechanistic insights, design strategies, and translational applications
inferred← citeshttps://doi.org/10.1016/j.polymdegradstab.2026.112076openalex-snapshot
Fabrication of high-expansion PLA/PPC nanocellular foam via supercritical CO2 and DFT-based nucleation kinetics analysis
inferred← citeshttps://doi.org/10.1016/j.polymer.2015.10.012openalex-snapshot
Mechanism of bubble nucleation in poly(ε-caprolactone) foaming at low temperature
inferred← citeshttps://doi.org/10.1016/j.polymer.2016.11.021openalex-snapshot
Simulation of the structure and mechanics of crystalline 4,4′-diphenylmethane diisocyanate (MDI) with n-butanediol (BDO) as chain extender
inferred← citeshttps://doi.org/10.1016/j.polymer.2026.130746openalex-snapshot
Apparent coordination-induced slowdown in PEO-based single-ion polymer electrolytes: A tracer-assisted Sticky Rouse model interpretation from molecular dynamics
inferred← citeshttps://doi.org/10.1016/j.reactfunctpolym.2026.106702openalex-snapshot
Nanofoaming behavior in chain–extended poly(lactic acid) induced by interfacial heterogeneous nucleation and insight into its foaming mechanism
inferred← citeshttps://doi.org/10.1016/j.seppur.2023.125509openalex-snapshot
A study on the vapor–liquid equilibria of vinyl acrylate-acetic acid and vinyl acetate-acetic acid with GEMC method
inferred← citeshttps://doi.org/10.1016/j.seppur.2026.137233openalex-snapshot
Vapor-liquid equilibrium and process simulation of aromatic hydrocarbon extraction using N-Formylmorpholine
inferred← citeshttps://doi.org/10.1016/j.softx.2018.11.005openalex-snapshot
GOMC: GPU Optimized Monte Carlo for the simulation of phase equilibria and physical properties of complex fluids
inferred← citeshttps://doi.org/10.1016/j.supflu.2010.08.010openalex-snapshot
Molecular dynamics simulation of the formation of pharmaceutical particles by rapid expansion of a supercritical solution
inferred← citeshttps://doi.org/10.1016/j.supflu.2014.02.012openalex-snapshot
High-pressure interfacial tensions for nitrogen + ethanol, or hexane or 2-methoxy-2-methylbutane: A comparison between experimental tensiometry and Monte Carlo simulations
inferred← citeshttps://doi.org/10.1016/j.supflu.2015.10.027openalex-snapshot
Molecular simulations of supercritical fluid systems
inferred← citeshttps://doi.org/10.1016/j.surfin.2023.103271openalex-snapshot
The role of surface thermodynamics and kinetics in the removal of PFOA from aqueous solutions
inferred← citeshttps://doi.org/10.1016/j.wear.2015.02.045openalex-snapshot
Tribo-surface charge and polar lubricant molecules on friction and lubrication under multiple 3D asperity contacts
inferred← citeshttps://doi.org/10.1016/s1574-1400(07)03004-6openalex-snapshot
Chapter 4 Alchemical Free Energy Calculations: Ready for Prime Time?
inferred← citeshttps://doi.org/10.1021/ac8005473openalex-snapshot
Molecular-Level Comparison of Alkylsilane and Polar-Embedded Reversed-Phase Liquid Chromatography Systems
inferred← citeshttps://doi.org/10.1021/acs.biomac.3c01266openalex-snapshot
Self-Assembly of Unusually Stable Thermotropic Network Phases by Cellobiose-Based Guerbet Glycolipids
inferred← citeshttps://doi.org/10.1021/acs.cgd.1c00868openalex-snapshot
Two-Fold Homointerpenetrated Metal–Organic Framework with the Potential for Anticancer Drug Loading Using Computational Simulations
inferred← citeshttps://doi.org/10.1021/acs.chemmater.2c02485openalex-snapshot
ARC–MOF: A Diverse Database of Metal-Organic Frameworks with DFT-Derived Partial Atomic Charges and Descriptors for Machine Learning
inferred← citeshttps://doi.org/10.1021/acs.chemmater.8b00843openalex-snapshot
Discovery of an Optimal Porous Crystalline Material for the Capture of Chemical Warfare Agents
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00215openalex-snapshot
A General Guidebook for the Theoretical Prediction of Physicochemical Properties of Chemicals for Regulatory Purposes
inferred← citeshttps://doi.org/10.1021/acs.chemrev.8b00384openalex-snapshot
Developing and Testing of Lipid Force Fields with Applications to Modeling Cellular Membranes
inferred← citeshttps://doi.org/10.1021/acs.energyfuels.1c03560openalex-snapshot
Wax Inhibition by Ethylene-Vinyl Acetate Using United Atom Molecular Simulations
inferred← citeshttps://doi.org/10.1021/acs.energyfuels.9b01737openalex-snapshot
Molecular Structure and Solubility Determination of Asphaltenes
inferred← citeshttps://doi.org/10.1021/acs.iecr.0c03969openalex-snapshot
Multiscale Simulation of Vinyl Acetate Systems Applied in the Industrial Gas Separation Column
inferred← citeshttps://doi.org/10.1021/acs.iecr.5b01827openalex-snapshot
Calculating the Fugacity of Pure, Low Volatile Liquids via Molecular Simulation with Application to Acetanilide, Acetaminophen, and Phenacetin
inferred← citeshttps://doi.org/10.1021/acs.iecr.5b04807openalex-snapshot
Developing a Predictive Form of MOSCED for Nonelectrolyte Solids Using Molecular Simulation: Application to Acetanilide, Acetaminophen, and Phenacetin
inferred← citeshttps://doi.org/10.1021/acs.iecr.6b00569openalex-snapshot
Molecular Dynamics Modeling and Simulation Studies of the Effects of Additive Solutes on the Dehydration and Rehydration of Polymeric Porous Media
inferred← citeshttps://doi.org/10.1021/acs.iecr.6b02182openalex-snapshot
Transferable Anisotropic United-Atom Force Field Based on the Mie Potential for Phase Equilibria: Aldehydes, Ketones, and Small Cyclic Alkanes
inferred← citeshttps://doi.org/10.1021/acs.iecr.7b01114openalex-snapshot
Phase Equilibria and Critical Point Predictions of Mixtures of Molecular Fluids Using Grand Canonical Transition Matrix Monte Carlo
inferred← citeshttps://doi.org/10.1021/acs.iecr.7b04688openalex-snapshot
Vapor Liquid Equilibria for Acetic Acid–Acetaldehyde–Crotonaldehyde System: Gibbs Ensemble Molecular Simulation for Pure Components and Binary Systems and NRTL Model Prediction for Ternary System
inferred← citeshttps://doi.org/10.1021/acs.iecr.8b02067openalex-snapshot
Vapor–Liquid Equilibria of Mixtures of Molecular Fluids Using the Activity Fraction Expanded Ensemble Simulation Method
inferred← citeshttps://doi.org/10.1021/acs.iecr.8b05899openalex-snapshot
Trace Benzene Separation from Vinyl Acetate: A Multiscale Simulation Study
inferred← citeshttps://doi.org/10.1021/acs.iecr.9b05323openalex-snapshot
Transferable Anisotropic Mie-Potential Force Field for n -Alcohols: Static and Dynamic Fluid Properties of Pure Substances and Binary Mixtures
inferred← citeshttps://doi.org/10.1021/acs.jced.0c00771openalex-snapshot
Solubility of Carbon Dioxide, Hydrogen Sulfide, Methane, and Nitrogen in Monoethylene Glycol; Experiments and Molecular Simulation
inferred← citeshttps://doi.org/10.1021/acs.jced.3c00327openalex-snapshot
High-Pressure Fluid-Phase Equilibria and Henry’s Constants of Supercritical Gases in Ammonia
inferred← citeshttps://doi.org/10.1021/acs.jced.3c00485openalex-snapshot
Density and Viscosity of (Ethyl Acetate + Diethyl Succinate) Mixtures: Experimental Measurements and Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/acs.jced.5b00469openalex-snapshot
Solubility of Natural Gas Species in Ionic Liquids and Commercial Solvents: Experiments and Monte Carlo Simulations
inferred← citeshttps://doi.org/10.1021/acs.jced.6b00539openalex-snapshot
Simulations of Vapor–Liquid Equilibria: Routine versus Thoroughness
inferred← citeshttps://doi.org/10.1021/acs.jced.7b00573openalex-snapshot
Effect of the Dielectric Constant on the Solubility of Acetone in Water
inferred← citeshttps://doi.org/10.1021/acs.jced.8b00382openalex-snapshot
Evaluation and Refinement of the General AMBER Force Field for Nineteen Pure Organic Electrolyte Solvents
inferred← citeshttps://doi.org/10.1021/acs.jced.8b01232openalex-snapshot
Histogram-Free Reweighting with Grand Canonical Monte Carlo: Post-simulation Optimization of Non-bonded Potentials for Phase Equilibria
inferred← citeshttps://doi.org/10.1021/acs.jced.9b00756openalex-snapshot
Assessing the Quality of Molecular Simulations for Vapor–Liquid Equilibria: An Analysis of the TraPPE Database
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c01484openalex-snapshot
Extension of the MolMod Database to Transferable Force Fields
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c02195openalex-snapshot
Thermal Transport through CTAB- and MTAB-Functionalized Gold Interfaces Using Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00871openalex-snapshot
Analysis of Atomistic Potentials for Poly(ethylene glycol) Ethers
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00287openalex-snapshot
Quantifying the Uncertainty of Force Field Selection on Adsorption Predictions in MOFs
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c00850openalex-snapshot
Decoding Temperature-Dependent Conformer Populations and Dipole Moments in Liquid Ethylene Glycol with Classical and Machine-Learned Potentials
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00187openalex-snapshot
A GROMOS-Compatible Force Field for Small Organic Molecules in the Condensed Phase: The 2016H66 Parameter Set
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00538openalex-snapshot
Multiscale Coarse-Graining of Polarizable Models through Force-Matched Dipole Fluctuations
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b01237openalex-snapshot
Cluster Free Energies from Simple Simulations of Small Numbers of Aggregants: Nucleation of Liquid MTBE from Vapor and Aqueous Phases
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00173openalex-snapshot
Improving the Efficiency of Configurational-Bias Monte Carlo: A Jacobian–Gaussian Scheme for Generating Bending Angle Trials for Linear and Branched Molecules
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00170openalex-snapshot
Finite-Size Effects of Binary Mutual Diffusion Coefficients from Molecular Dynamics
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b01238openalex-snapshot
Polarizable Transferable Anisotropic United-Atom Force Field Based on the Mie Potential for Phase Equilibria: Ethers, n-Alkanes, and Nitrogen
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b01106openalex-snapshot
A Force Field for Poly(oxymethylene) Dimethyl Ethers (OME n )
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b04988openalex-snapshot
Combined Experimental and Molecular Simulation Investigation of the Individual Effects of Corexit Surfactants on the Aerosolization of Oil Spill Matter
inferred← citeshttps://doi.org/10.1021/acs.jpcb.0c10764openalex-snapshot
Adsorption-Based Separation of Near-Azeotropic Mixtures—A Challenging Example for High-Throughput Development of Adsorbents
inferred← citeshttps://doi.org/10.1021/acs.jpcb.0c11279openalex-snapshot
Insights into the Thermal Response of a Poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide) Triblock Polymer in Water
inferred← citeshttps://doi.org/10.1021/acs.jpcb.1c02389openalex-snapshot
Development of a PointNet for Detecting Morphologies of Self-Assembled Block Oligomers in Atomistic Simulations
inferred← citeshttps://doi.org/10.1021/acs.jpcb.1c04187openalex-snapshot
Ion Valency and Concentration Effect on the Structural and Thermodynamic Properties of Brine–Decane Interfaces with Anionic Surfactant (SDS)
inferred← citeshttps://doi.org/10.1021/acs.jpcb.2c06993openalex-snapshot
Extension of the TraPPE Force Field for Battery Electrolyte Solvents
inferred← citeshttps://doi.org/10.1021/acs.jpcb.3c05238openalex-snapshot
Heat Transfer in Gold Interfaces Capped with Thiolated Polyethylene Glycol: A Molecular Dynamics Study
inferred← citeshttps://doi.org/10.1021/acs.jpcb.3c07540openalex-snapshot
Computing Accurate True Self-Diffusion Coefficients and Shear Viscosities Using the OrthoBoXY Approach
inferred← citeshttps://doi.org/10.1021/acs.jpcb.4c00962openalex-snapshot
Transferable Anisotropic Mie Potential Force Field for Alkanediols
inferred← citeshttps://doi.org/10.1021/acs.jpcb.4c04247openalex-snapshot
Carbon Dioxide Capture on Oxygen- and Nitrogen-Containing Carbon Quantum Dots
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5b01354openalex-snapshot
Transferable Anisotropic United-Atom Force Field Based on the Mie Potential for Phase Equilibrium Calculations: n-Alkanes and n-Olefins
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5b01806openalex-snapshot
Grand Canonical Monte Carlo Simulations Guided by an Analytic Equation of State—Transferable Anisotropic Mie Potentials for Ethers
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5c03135openalex-snapshot
Exploring the Self-Assembly of Glycolipids into Three-Dimensional Network Phases
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5c04156openalex-snapshot
Extension of Molecular Exchange Monte Carlo for the Prediction of Liquid–Liquid Equilibria in Gibbs Ensemble Monte Carlo Simulations
inferred← citeshttps://doi.org/10.1021/acs.jpcb.6b02801openalex-snapshot
Ultrathin Molecular-Layer-by-Layer Polyamide Membranes: Insights from Atomistic Molecular Simulations
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