Cover Image

Thermophysical Properties and Phase Behavior of CO2 with Impurities: Insight from Molecular Simulations

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Raju, Darshan, Ramdin, Mahinder, Vlugt, Thijs J. H.
Format:	Preprint
Published:	2025
Subjects:	Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Finite-size effects of the excess entropy computed from integrating the radial distribution function
by: Raju, Darshan, et al.
Published: (2025)

Vapor‐liquid equilibrium, thermodynamic properties, process simulation and economic evaluation of CPME and methanol system
by: Kedar Joshi, et al.
Published: (2025)

Accurate Thermophysical Properties of Water using Machine-Learned Potentials
by: Hilpert, Tobias, et al.
Published: (2026)

Effect of Dispersity on Dynamic Properties of Polymer Melts: Insights from Coarse-Grained Molecular Dynamics Simulations
by: Tejuosho, Taofeek, et al.
Published: (2024)

Computation of Electrical Conductivities of Aqueous Electrolyte Solutions: Two Surfaces , One Property
by: Blazquez, S., et al.
Published: (2024)

$[C_{2}mim][CH_{3}SO_{3}]$ -- A Suitable New Heat Transfer Fluid? Part 2: Thermophysical Properties of Its Mixtures with Water
by: Bioucas, Francisco E. B., et al.
Published: (2024)

Thermophysical properties of argon gas from improved two-body interaction potential
by: Lang, Jakub, et al.
Published: (2023)

Solvation Lies Within: Simulating Condensed-Phase Properties from Local Electronic Structures
by: Schaltz, Kasper F., et al.
Published: (2026)

Understanding How Synthetic Impurities Affect Glyphosate Solubility and Crystal Growth Using Free Energy Calculations and Molecular Dynamics Simulations
by: Castro, Alejandro, et al.
Published: (2025)

Multiple Adsorption of CO Molecules on Transition Metal Substitutional Impurities in Copper Surfaces
by: Christiansen, Magnus A. H., et al.
Published: (2025)

Enhanced Excitation Energy Transfer under Strong Light-Matter Coupling: Insights from Multi-Scale Molecular Dynamics Simulations
by: Sokolovskii, Ilia, et al.
Published: (2022)

The Association of Zn$^{2+}$-SO$_4^{2-}$ and Mg$^{2+}$-SO$_4^{2-}$ in Aqueous MgSO$_4$/ZnSO$_4$ Hybrid Electrolytes: Insights from All-Atom Molecular Dynamics Simulations Molecular Dynamics Simulations
by: Dixit, Mayank, et al.
Published: (2024)

Exploring the Electronic and Mechanical Properties of TPDH-Nanotube: Insights from Ab initio and Classical Molecular Dynamics Simulations
by: Quispe, Juan Gomez, et al.
Published: (2024)

Thermophysical properties of hydrogen mixtures relevant for the development of the hydrogen economy: Review of available experimental data and thermodynamic models
by: Lozano-Martín, Daniel, et al.
Published: (2024)

A Guide to Molecular Properties from the Bethe-Salpeter Equation
by: Holzer, Christof, et al.
Published: (2025)

Uncertainties in the Transport Properties of Helium Gas at Cryogenic Temperatures Determined Using Molecular Dynamics Simulation
by: Ramkumar, Kaanapuli, et al.
Published: (2022)

Refining Potential Energy Surface through Dynamical Properties via Differentiable Molecular Simulation
by: Han, Bin, et al.
Published: (2024)

Electronic Strong Coupling of Gas-Phase Molecular Iodine
by: Nelson, Jane C., et al.
Published: (2026)

Intrinsic Dimensionality of Molecular Properties
by: Banjafar, Ali, et al.
Published: (2025)

Molecular integral equations theory in the near critical region of CO2
by: Mohamed, Mohamed Houssein, et al.
Published: (2023)

Thermodynamic Descriptors from Molecular Dynamics as Machine Learning Features for Extrapolable Property Prediction
by: Espejo, Nuria H., et al.
Published: (2026)

Insights into $CO_{2}$ activation on defective ZnS surfaces
by: de Oliveira, P. R. A, et al.
Published: (2026)

Fluorographene with Impurities as a Biomimetic Light-Harvesting Medium
by: Sláma, Vladislav, et al.
Published: (2018)

A Systematic Evaluation of Molecular Mixture Behavior Prediction
by: Leenhouts, Roel J., et al.
Published: (2026)

i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations
by: Kapil, Venkat, et al.
Published: (2018)

Simulation of Pump-Push Molecular Dynamics in the Heptazine-H2O Complex
by: Pios, Sebastian V., et al.
Published: (2025)

Insights into Dermal Permeation of Skin Oil Oxidation Products from Enhanced Sampling Molecular Dynamics Simulation
by: Thomas, Rinto, et al.
Published: (2024)

Asymmetry and coverage dependence in two-pulse correlation measurements of CO photodesorption from Pd(111): Insights from theory
by: Bombín, Raúl, et al.
Published: (2025)

Improved Treatment of 1-4 interactions in Force Fields for Molecular Dynamics Simulations
by: Abdullah, Aalim S., et al.
Published: (2025)

Resolving Discrepancies in Disjoining Pressure Predictions for Liquid Nanofilms from Molecular Simulations
by: Yang, Yafan, et al.
Published: (2026)

Thermodynamic Insights into the Self-assembly of Zeolitic Imidazolate Frameworks from Computer Simulations
by: Méndez, Emilio, et al.
Published: (2024)

Mesoscale Molecular Simulations of Fabry-Pérot Vibrational Strong Coupling
by: Li, Tao E.
Published: (2024)

Explicit, Machine-Learned Two-Body Potentials for Molecular Simulations
by: Chaton, Kham Lek, et al.
Published: (2026)

Molecular Control of Floquet Topological Phase in Non-adiabatic Thouless Pumping
by: Zhou, Ruiyi, et al.
Published: (2025)

MixPI: Mixed-Time Slicing Path Integral Software for Quantized Molecular Dynamics Simulations
by: Johnson, Britta A., et al.
Published: (2024)

Molecular Insights into Yb(III) Speciation in Sulfate-Bearing Hydrothermal Fluids from X-ray Absorption Spectra Informed by ab initio Molecular Dynamics
by: Zhao, Xiaodong, et al.
Published: (2025)

Accuracy and Efficiency Benchmarks of Pretrained Machine Learning Potentials for Molecular Simulations
by: Eastman, Peter, et al.
Published: (2026)

Selective Excitation of IR-Inactive Modes via Vibrational Polaritons: Insights from Atomistic Simulations
by: Ji, Xinwei, et al.
Published: (2025)

Performing Path Integral Molecular Dynamics Using Artificial Intelligence Enhanced Molecular Simulation Framework
by: Fan, Cheng, et al.
Published: (2025)

A Multimer Embedding Approach for Molecular Crystals up to Harmonic Vibrational Properties
by: Hoja, Johannes, et al.
Published: (2022)