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Continuous Fractional Component Monte Carlo: An Adaptive Biasing Method for Open System Atomistic Simulations

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What this work says

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

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Crystallization of Flexible Chains of Tangent Hard Spheres under Full Confinement

inferred← citeshttps://doi.org/10.1021/acs.jpcb.2c05774openalex-snapshot

Effect of Branching on Mutual Solubility of Alkane–CO2 Systems by Molecular Simulations

inferred← citeshttps://doi.org/10.1021/acs.jpcb.2c06381openalex-snapshot

A New Force Field for OH– for Computing Thermodynamic and Transport Properties of H2 and O2 in Aqueous NaOH and KOH Solutions

inferred← citeshttps://doi.org/10.1021/acs.jpcb.2c07902openalex-snapshot

Alchemical Osmostat for Monte Carlo Simulation: Sampling Aqueous Electrolyte Solution in Open Systems

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.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.5c06005openalex-snapshot

Parametrized, Transferable Classical Density Functional Theory for Alkane/Alkene Separation in Cationic Zeolites

inferred← citeshttps://doi.org/10.1021/acs.jpcb.6b04121openalex-snapshot

Scaling Laws and Critical Properties for fcc and hcp Metals

inferred← citeshttps://doi.org/10.1021/acs.jpcb.6c00108openalex-snapshot

Predicting Absorption and Diffusion of Plasma-Generated O( 3 P), O( 1 D), and Other RONS in Aqueous Environments Using Molecular Simulations

inferred← citeshttps://doi.org/10.1021/acs.jpcb.7b03071openalex-snapshot

Phase Diagram of Methane and Carbon Dioxide Hydrates Computed by Monte Carlo Simulations

inferred← citeshttps://doi.org/10.1021/acs.jpcb.7b06547openalex-snapshot

Thermodynamic and Transport Properties of Crown-Ethers: Force Field Development and Molecular Simulations

inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c06096openalex-snapshot

Adsorption of Aromatics in MFI-Type Zeolites: Experiments and Framework Flexibility in Monte Carlo Simulations

inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c07184openalex-snapshot

High-Pressure Infiltration–Expulsion of Aqueous NaCl in Planar Hydrophobic Nanopores

inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c08054openalex-snapshot

Effects of Framework Flexibility on the Adsorption and Diffusion of Aromatics in MFI-Type Zeolites

inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c09411openalex-snapshot

Competitive Adsorption of Xylenes at Chemical Equilibrium in Zeolites

inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c10773openalex-snapshot

Metal–Organic Frameworks for Xylene Separation: From Computational Screening to Machine Learning

inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c11082openalex-snapshot

Improving Computational Assessment of Porous Materials for Water Adsorption Applications via Flat Histogram Methods

inferred← citeshttps://doi.org/10.1021/acs.jpcc.1c09259openalex-snapshot

Computational Prediction of Water Sorption in Facilitated Transport Membranes

inferred← citeshttps://doi.org/10.1021/acs.jpcc.2c00086openalex-snapshot

1-Bromopropane Capture with Hydrophobic Zeolites: Force Field Development and Molecular Simulations

inferred← citeshttps://doi.org/10.1021/acs.jpcc.2c05476openalex-snapshot

Solubility of CO2 in Aqueous Formic Acid Solutions and the Effect of NaCl Addition: A Molecular Simulation Study

inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b05806openalex-snapshot

Molecular Simulations of CO2, H2, H2O, and H2S Gas Absorption into Hydrophobic Poly(dimethylsiloxane) (PDMS) Solvent: Solubility and Surface Tension

inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b11607openalex-snapshot

Optimization of Particle Transfers in the Gibbs Ensemble for Systems with Strong and Directional Interactions Using CBMC, CFCMC, and CB/CFCMC

inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b06810openalex-snapshot

Molecular Simulations of the Thermophysical Properties of Polyethylene Glycol Siloxane (PEGS) Solvent for Precombustion CO2 Capture

inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b05347openalex-snapshot

Quasi-Equilibrated Thermodesorption Combined with Molecular Simulation for Adsorption and Separation of Hexane Isomers in Zeolites MFI and MEL

inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b06405openalex-snapshot

Computational Study of Water Adsorption in the Hydrophobic Metal–Organic Framework ZIF-8: Adsorption Mechanism and Acceleration of the Simulations

inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b07315openalex-snapshot

A Molecular Simulation Study of Carbon Dioxide Uptake by a Deep Eutectic Solvent Confined in Slit Nanopores

inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b09476openalex-snapshot

An Innovative Approach for Molecular Simulation of Nanostructured Adsorption Isotherms via the Ant Colony Method

inferred← citeshttps://doi.org/10.1021/acs.jpcc.8b00014openalex-snapshot

Role of Structural Defects in the Water Adsorption Properties of MOF-801

inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b05366openalex-snapshot

Improving Ammonia Production Using Zeolites

inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b07936openalex-snapshot

Ensemble Learning of Partition Functions for the Prediction of Thermodynamic Properties of Adsorption in Metal–Organic and Covalent Organic Frameworks

inferred← citeshttps://doi.org/10.1021/acs.jpclett.4c00428openalex-snapshot

Accurate Free Energies of Aqueous Electrolyte Solutions from Molecular Simulations with Non-polarizable Force Fields

inferred← citeshttps://doi.org/10.1021/acs.jpclett.8b02304openalex-snapshot

Reaction Ensemble Monte Carlo Simulations of CO2 Absorption in the Reactive Ionic Liquid Triethyl(octyl)phosphonium 2-Cyanopyrrolide

inferred← citeshttps://doi.org/10.1021/acs.langmuir.5b00363openalex-snapshot

Entropic Separation of Styrene/Ethylbenzene Mixtures by Exploitation of Subtle Differences in Molecular Configurations in Ordered Crystalline Nanoporous Adsorbents

inferred← citeshttps://doi.org/10.1021/acs.langmuir.5c01303openalex-snapshot

Expanding Cluster, Enhancing Adsorption: Investigating the Role of Electrostatic Configurations on Water Vapor Adsorption

inferred← citeshttps://doi.org/10.1021/acs.langmuir.7b02058openalex-snapshot

Discrete Fractional Component Monte Carlo Simulation Study of Dilute Nonionic Surfactants at the Air–Water Interface

inferred← citeshttps://doi.org/10.1021/acs.macromol.8b00604openalex-snapshot

Understanding the Molecular Weight Dependence of χ and the Effect of Dispersity on Polymer Blend Phase Diagrams

inferred← citeshttps://doi.org/10.1021/acs.nanolett.6c02805openalex-snapshot

Low Confinement and Strong Pore Hydrophilicity Drive Intrinsic Water Permeability Inside Cage-Like Metal–Organic Frameworks

inferred← citeshttps://doi.org/10.1021/acsami.3c02713openalex-snapshot

Closer Look at Adsorption of Sarin and Simulants on Metal–Organic Frameworks

inferred← citeshttps://doi.org/10.1021/acsami.3c10481openalex-snapshot

Metal–Organic Frameworks for Phthalate Capture

inferred← citeshttps://doi.org/10.1021/acsami.4c10678openalex-snapshot

The Impact of Metal Centers in the M-MOF-74 Series on Formic Acid Production

inferred← citeshttps://doi.org/10.1021/acsami.9b11343openalex-snapshot

The Origin of p -Xylene Selectivity in a DABCO Pillar-Layered Metal–Organic Framework: A Combined Experimental and Computational Investigation

inferred← citeshttps://doi.org/10.1021/acsengineeringau.5c00017openalex-snapshot

Solvent Extraction of Levulinic Acid from Its Aqueous Solution: A Monte Carlo Simulation Study

inferred← citeshttps://doi.org/10.1021/acsmacrolett.1c00013openalex-snapshot

Molecularly Informed Field Theories from Bottom-up Coarse-Graining

inferred← citeshttps://doi.org/10.1021/acsnano.6c02484openalex-snapshot

Computationally Guided Discovery of Metal–Organic Frameworks with One-Dimensional Channels for Highly Selective Adsorption of Xylene Isomers

inferred← citeshttps://doi.org/10.1021/acsomega.1c03909openalex-snapshot

Reactive Grand-Canonical Monte Carlo Simulations for Modeling Hydration of MgCl 2

inferred← citeshttps://doi.org/10.1021/ar700163copenalex-snapshot

Atomistic Simulation of the Thermodynamic and Transport Properties of Ionic Liquids

inferred← citeshttps://doi.org/10.1021/ct100615jopenalex-snapshot

Reaction Ensemble Monte Carlo Simulation of Complex Molecular Systems

inferred← citeshttps://doi.org/10.1021/ct400074popenalex-snapshot

Monte Carlo Simulation Methods for Computing Liquid–Vapor Saturation Properties of Model Systems

inferred← citeshttps://doi.org/10.1021/ct4009766openalex-snapshot

A Comparison of Advanced Monte Carlo Methods for Open Systems: CFCMC vs CBMC

inferred← citeshttps://doi.org/10.1021/ie301009vopenalex-snapshot

Fick Diffusion Coefficients in Ternary Liquid Systems from Equilibrium Molecular Dynamics Simulations

inferred← citeshttps://doi.org/10.1021/ie503086zopenalex-snapshot

A Monte Carlo Simulation Study To Predict the Solubility of Carbon Dioxide, Hydrogen, and Their Mixture in the Ionic Liquids 1-Alkyl-3-methylimidazolium bis(trifluoromethanesulfonyl)amide ([Cnmim+][Tf2N–], n = 4, 6)

inferred← citeshttps://doi.org/10.1021/ie503488nopenalex-snapshot

Validation of the CO2/N2O Analogy Using Molecular Simulation

inferred← citeshttps://doi.org/10.1021/ie800843uopenalex-snapshot

Determining the Accuracy of Classical Force Fields for Ionic Liquids: Atomistic Simulation of the Thermodynamic and Transport Properties of 1-Ethyl-3-methylimidazolium Ethylsulfate ([emim][EtSO4]) and Its Mixtures with Water

inferred← citeshttps://doi.org/10.1021/ie9019006openalex-snapshot

Progress and Outlook in Monte Carlo Simulations

inferred← citeshttps://doi.org/10.1021/jacs.5c01749openalex-snapshot

A Systematic Approach for Incorporating Structural Flexibility in High-Throughput Computational Screening of Metal–Organic Frameworks for Xylene Separation

inferred← citeshttps://doi.org/10.1021/jp077223xopenalex-snapshot

Atomistic Simulation of the Absorption of Carbon Dioxide and Water in the Ionic Liquid 1-n-Hexyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide ([hmim][Tf2N]

inferred← citeshttps://doi.org/10.1021/jp101897bopenalex-snapshot

Molecular Simulations and Experimental Studies of Solubility and Diffusivity for Pure and Mixed Gases of H2, CO2, and Ar Absorbed in the Ionic Liquid 1-n-Hexyl-3-methylimidazolium Bis(Trifluoromethylsulfonyl)amide ([hmim][Tf2N])

inferred← citeshttps://doi.org/10.1021/jp106500popenalex-snapshot

Molecular Simulations of CO2 and H2 Sorption into Ionic Liquid 1-n-Hexyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)amide ([hmim][Tf2N]) Confined in Carbon Nanotubes

inferred← citeshttps://doi.org/10.1021/jp202054dopenalex-snapshot

Molecular Simulation of Aqueous Electrolyte Solubility. 2. Osmotic Ensemble Monte Carlo Methodology for Free Energy and Solubility Calculations and Application to NaCl

inferred← citeshttps://doi.org/10.1021/jp208360sopenalex-snapshot

Fick Diffusion Coefficients of Liquid Mixtures Directly Obtained From Equilibrium Molecular Dynamics

inferred← citeshttps://doi.org/10.1021/jp307319uopenalex-snapshot

Characterization and Comparison of the Performance of IRMOF-1, IRMOF-8, and IRMOF-10 for CO2Adsorption in the Subcritical and Supercritical Regimes

inferred← citeshttps://doi.org/10.1021/jp500577topenalex-snapshot

Thermodynamics of Phase Coexistence and Metal–Nonmetal Transition in Mercury: Assessment of Effective Potentials via Expanded Wang–Landau Simulations

inferred← citeshttps://doi.org/10.1021/jp502425aopenalex-snapshot

Contribution of the Acetate Anion to CO 2 Solubility in Ionic Liquids: Theoretical Method Development and Experimental Study

inferred← citeshttps://doi.org/10.1021/jp504497topenalex-snapshot

Enantiomeric Adsorption of Lactic Acid Mixtures in Achiral Zeolites

inferred← citeshttps://doi.org/10.1021/jp5080434openalex-snapshot

Solubility of the Precombustion Gases CO2, CH4, CO, H2, N2, and H2S in the Ionic Liquid [bmim][Tf2N] from Monte Carlo Simulations

inferred← citeshttps://doi.org/10.1021/jp509282hopenalex-snapshot

Molecular Simulation and Experimental Study of CO2Absorption in Ionic Liquid Reverse Micelle

inferred← citeshttps://doi.org/10.1021/jp8075782openalex-snapshot

Molecular Simulation and Regular Solution Theory Modeling of Pure and Mixed Gas Absorption in the Ionic Liquid 1-n-Hexyl-3-methylimidazolium Bis(Trifluoromethylsulfonyl)amide ([hmim][Tf2N])

inferred← citeshttps://doi.org/10.1021/jp900403qopenalex-snapshot

Absorption of CO2 in the Ionic Liquid 1-n-Hexyl-3-methylimidazolium Tris(pentafluoroethyl)trifluorophosphate ([hmim][FEP]): A Molecular View by Computer Simulations

inferred← citeshttps://doi.org/10.1021/jp9055285openalex-snapshot

Temperature Dependence of the Solubility of Carbon Dioxide in Imidazolium-Based Ionic Liquids

inferred← citeshttps://doi.org/10.1021/jp9095634openalex-snapshot

1 H NMR and Molecular Dynamics Evidence for an Unexpected Interaction on the Origin of Salting-In/Salting-Out Phenomena

inferred← citeshttps://doi.org/10.1021/la400226gopenalex-snapshot

Enhanced Gas Absorption in the Ionic Liquid 1-n-Hexyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)amide ([hmim][Tf2N]) Confined in Silica Slit Pores: A Molecular Simulation Study

inferred← citeshttps://doi.org/10.1039/d2sc03351hopenalex-snapshot

Machine learning accelerated high-throughput screening of zeolites for the selective adsorption of xylene isomers

inferred← citeshttps://doi.org/10.1039/d3ea00140gopenalex-snapshot

The molecular scale mechanism of deposition ice nucleation on silver iodide

inferred← citeshttps://doi.org/10.1039/d4lf00354copenalex-snapshot

High-efficiency prediction of water adsorption performance of porous adsorbents by lattice grand canonical Monte Carlo molecular simulation

inferred← citeshttps://doi.org/10.1039/d5cp00784dopenalex-snapshot

Modeling nitric oxide and its dimer: force field development and thermodynamics of dimerization

inferred← citeshttps://doi.org/10.1039/d5cp02630jopenalex-snapshot

Prediction of Henry's law constants for CO 2 and CH 4 in levulinic acid via different Monte Carlo approaches

inferred← citeshttps://doi.org/10.1039/d6ta04739dopenalex-snapshot

Computer vision-based recognition of pore shapes in metal–organic frameworks for shape-matching ultraselective adsorption

inferred← citeshttps://doi.org/10.1063/1.4907639openalex-snapshot

Isotropic-nematic phase equilibria of hard-sphere chain fluids—Pure components and binary mixtures

inferred← citeshttps://doi.org/10.1063/1.4914461openalex-snapshot

Electrolyte pore/solution partitioning by expanded grand canonical ensemble Monte Carlo simulation

inferred← citeshttps://doi.org/10.1063/1.4922921openalex-snapshot

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

inferred← citeshttps://doi.org/10.1063/1.4967336openalex-snapshot

Evaluation of the grand-canonical partition function using expanded Wang-Landau simulations. V. Impact of an electric field on the thermodynamic properties and ideality contours of water

inferred← citeshttps://doi.org/10.1063/1.4968231openalex-snapshot

Free energy calculations along entropic pathways. I. Homogeneous vapor-liquid nucleation for atomic and molecular systems

inferred← citeshttps://doi.org/10.1063/1.5025184openalex-snapshot

Molecular exchange Monte Carlo: A generalized method for identity exchanges in grand canonical Monte Carlo simulations

inferred← citeshttps://doi.org/10.1063/1.5037098openalex-snapshot

A new approach for the prediction of partition functions using machine learning techniques

inferred← citeshttps://doi.org/10.1063/1.5094170openalex-snapshot

Molecular polarizability in open ensemble simulations of aqueous nanoconfinements under electric field

inferred← citeshttps://doi.org/10.1063/1.5123683openalex-snapshot

Improving the efficiency of Monte Carlo simulations of ions using expanded grand canonical ensembles

inferred← citeshttps://doi.org/10.1063/5.0062408openalex-snapshot

Vapor pressures and vapor phase compositions of choline chloride urea and choline chloride ethylene glycol deep eutectic solvents from molecular simulation

inferred← citeshttps://doi.org/10.1063/5.0080540openalex-snapshot

Brownian bridges for stochastic chemical processes—An approximation method based on the asymptotic behavior of the backward Fokker–Planck equation

inferred← citeshttps://doi.org/10.1063/5.0099790openalex-snapshot

Calculating adsorption isotherms using the two-phase thermodynamic method and molecular dynamics simulations

inferred← citeshttps://doi.org/10.1063/5.0168878openalex-snapshot

Grand-canonical molecular dynamics simulations powered by a hybrid 4D nonequilibrium MD/MC method: Implementation in LAMMPS and applications to electrolyte solutions

inferred← citeshttps://doi.org/10.1063/5.0220913openalex-snapshot

Donnan equilibrium in charged slit-pores from a hybrid nonequilibrium molecular dynamics/Monte Carlo method with ions and solvent exchange

inferred← citeshttps://doi.org/10.1063/5.0221004openalex-snapshot

Effect of dissolved KOH and NaCl on the solubility of water in hydrogen: A Monte Carlo simulation study

inferred← citeshttps://doi.org/10.1063/5.0226249openalex-snapshot

RASPA3: A Monte Carlo code for computing adsorption and diffusion in nanoporous materials and thermodynamics properties of fluids

inferred← citeshttps://doi.org/10.1063/5.0243895openalex-snapshot

Density fluctuations, solvation thermodynamics, and coexistence curves in grand canonical molecular dynamics simulations

inferred← citeshttps://doi.org/10.1063/5.0271346openalex-snapshot

Scalable free energy computation of polymers in explicit solvent using TMMC and pre-generated conformation libraries

inferred← citeshttps://doi.org/10.1063/5.0341344openalex-snapshot

Precomputed grid potential (PGP) method: Exact reciprocal-space acceleration of particle mesh Ewald for Monte Carlo simulations

inferred← citeshttps://doi.org/10.1073/pnas.2204414119openalex-snapshot

A data-driven and topological mapping approach for the a priori prediction of stable molecular crystalline hydrates

inferred← citeshttps://doi.org/10.1080/00268976.2010.482067openalex-snapshot

Grand canonical simulation of phase behaviour in highly size-asymmetrical binary fluids

inferred← citeshttps://doi.org/10.1080/00268976.2015.1134824openalex-snapshot

Liquid-crystal phase equilibria of Lennard-Jones chains

inferred← citeshttps://doi.org/10.1080/00268976.2018.1451663openalex-snapshot

Computation of partial molar properties using continuous fractional component Monte Carlo

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