☆ 4.2 Article

Solubilities and Self-Diffusion Coefficients of Light n-Alkanes in NaCl Solutions at the Temperature Range (278.15-308.15) K and Pressure Range (1-300) bar and Thermodynamics Properties of Their Corresponding Hydrates at (150-290) K and (1-7000) bar

JOURNAL OF CHEMICAL AND ENGINEERING DATA (2023)

Related references

Note: Only part of the references are listed.

Article Thermodynamics

Interfacial Tensions ,Solubilities ,and Transport Properties of the H2/H2O/NaCl System: A Molecular Simulation Study

W. A. van Rooijen et al.

Summary: In this study, molecular dynamics and continuous fractional component Monte Carlo simulations were conducted to fill in the gaps in thermodynamic and transport property data for hydrogen technologies. New data sets were obtained for interfacial tensions, self-diffusivities, and solubilities of hydrogen in aqueous sodium chloride solutions. The simulation results showed excellent agreement with available experimental data, with average deviations lower than 10%.

JOURNAL OF CHEMICAL AND ENGINEERING DATA (2023)

Add to Collection

Article Energy & Fuels

Effects of nanobubbles on methane hydrate dissociation: A molecular simulation study

Bin Fang et al.

Summary: Hydrate dissociation is often accompanied by the formation of nanobubbles. Knowledge of the effects of nanobubbles on hydrate dissociation is essential for understanding the dynamic behavior of the hydrate phase change and improving the gas production efficiency.

FUEL (2023)

Add to Collection

Article Chemistry, Physical

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

Dominika O. Wasik et al.

Summary: The study found that the solubility of CO2 in aqueous solutions increases with increasing concentration of HCOOH until a certain point, after which the NaCl concentration has no significant effect on the solubility. This suggests a complex interplay between HCOOH concentration, NaCl concentration, and CO2 solubility in the system.

JOURNAL OF PHYSICAL CHEMISTRY C (2022)

Add to Collection

Article Multidisciplinary Sciences

Modeling the solubility of light hydrocarbon gases and their mixture in brine with machine learning and equations of state

Mohammad-Reza Mohammadi et al.

Summary: Knowledge of the solubilities of hydrocarbon components of natural gas in pure water and aqueous electrolyte solutions is important and this study proposed machine-learning algorithms to estimate their solubilities. A huge database of hydrocarbon gases solubility and three famous equations of state were used for comparison. The AdaBoost-SVR models showed superior performance in predicting high-pressure and high-temperature conditions.

SCIENTIFIC REPORTS (2022)

Add to Collection

Article Chemistry, Physical

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

Dominika O. Wasik et al.

Summary: This study investigated the dependence of CO2 solubility in aqueous HCOOH solutions with electrolytes on the composition and NaCl concentration through Continuous Fractional Component Monte Carlo simulations, and found that the solubility of CO2 is affected by both NaCl concentration and HCOOH concentration.

JOURNAL OF PHYSICAL CHEMISTRY C (2022)

Add to Collection

Article Chemistry, Physical

Recent advances in the continuous fractional component Monte Carlo methodology

A. Rahbari et al.

Summary: This paper reviews recent advances in the Continuous Fractional Component Monte Carlo (CFCMC) methodology, which has gained attention for simulations of adsorption, phase equilibria, and reaction equilibria. The main features of the CFCMC method include increased molecule exchange efficiency, direct calculation of chemical potential, and direct calculation of partial molar properties from a single simulation.

MOLECULAR SIMULATION (2021)

Add to Collection

Review Chemistry, Physical

Finite-size effects of diffusion coefficients computed from molecular dynamics: a review of what we have learned so far

Alper T. Celebi et al.

Summary: The article provides a comprehensive review of the finite-size effects on diffusion coefficients in Molecular Dynamics simulations, covering self-, Maxwell-Stefan, and Fick diffusion coefficients in pure liquids and mixtures, and discussing both analytical and empirical finite-size corrections. The finite-size effects of rotational and confined diffusion are briefly mentioned as well.

MOLECULAR SIMULATION (2021)

Add to Collection

Article Energy & Fuels

Exploring Guest-Host Interactions in Gas Hydrates: Insights from Quantum Mechanics

Hao Chen et al.

Summary: This study systematically investigated the characteristics of host-guest interactions in gas hydrates using quantum mechanics calculations. It highlighted the significant impact of electrostatic interactions on stability, with molecules with higher maximum ESP values showing higher stabilization. The findings suggest that van der Waals volumes/surface areas and V-s,V-max values of guest molecules are key factors for gas hydrate stability.

ENERGY & FUELS (2021)

Add to Collection

Article Chemistry, Physical

In Silico Seawater

Ivan M. Zeron et al.

Summary: The physical properties of seawater are determined by a single parameter - salinity, with consistent proportions of major constituents. Recent advancements in force field technology have made molecular simulation studies of seawater feasible.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

Add to Collection

Article Energy & Fuels

Investigation of gas solubility and its effects on natural gas reserve and production in tight formations

Guangfeng Liu et al.

Summary: This study investigates the natural gas solubility in brine and its influence on natural gas reserve and production in a tight gas reservoir through laboratory experiments, phase equilibrium calculations, and numerical evaluation. The research finds that solubility decreases with production and has an impact on cumulative gas production.

FUEL (2021)

Add to Collection

Article Green & Sustainable Science & Technology

Potential applications based on the formation and dissociation of gas hydrates

Hongsheng Dong et al.

Summary: This review discusses the potential applications of gas hydrates in energy and environmental fields, highlighting their advantages in gas storage, gas separation, wastewater treatment, and other areas. Challenges, limitations, and future directions for each application are also explored in the paper.

RENEWABLE & SUSTAINABLE ENERGY REVIEWS (2021)

Add to Collection

Article Chemistry, Physical

Dissociation kinetics of propane-methane and butane-methane hydrates below the melting point of ice

Satoshi Takeya et al.

Summary: The study found that the release of C3H8 and C4H10 molecules accelerated the dissociation of hydrates, and different types of hydrates dissociated in a single step at around 200K.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

Add to Collection

Article Chemistry, Medicinal

Brick-CFCMC: Open Source Software for Monte Carlo Simulations of Phase and Reaction Equilibria Using the Continuous Fractional Component Method

Remco Hens et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2020)

Add to Collection

Article Energy & Fuels

Direct use of seawater for rapid methane storage via clathrate (sII) hydrates

Asheesh Kumar et al.

APPLIED ENERGY (2019)

Add to Collection

Article Chemistry, Medicinal

OCTP: A Tool for On-the-Fly Calculation of Transport Properties of Fluids with the Order-n Algorithm in LAMMPS

Seyed Hossein Jamali et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)

Add to Collection

Article Chemistry, Physical

Density-dependent finite system-size effects in equilibrium molecular dynamics estimation of shear viscosity: Hydrodynamic and configurational study

Kang-Sahn Kim et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

Add to Collection

Article Chemistry, Physical

A force field of Li+, Na+, K+, Mg2+, Ca2+, Cl-, and SO42-in aqueous solution based on the TIP4P/2005 water model and scaled charges for the ions

I. M. Zeron et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

Add to Collection

Article Chemistry, Physical

Computation of partial molar properties using continuous fractional component Monte Carlo

A. Rahbari et al.

MOLECULAR PHYSICS (2018)

Add to Collection

Review Chemistry, Multidisciplinary

A Review of Clathrate Hydrate Based Desalination To Strengthen Energy-Water Nexus

Ponnivalavan Babu et al.

ACS SUSTAINABLE CHEMISTRY & ENGINEERING (2018)

Add to Collection

Article Chemistry, Physical

Shear Viscosity Computed from the Finite-Size Effects of Self-Diffusivity in Equilibrium Molecular Dynamics

Seyed Hossein Jamali et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

Add to Collection

Article Geosciences, Multidisciplinary

Measurements of diffusion coefficient of methane in water/brine under high pressure

Yen-An Chen et al.

TERRESTRIAL ATMOSPHERIC AND OCEANIC SCIENCES (2018)

Add to Collection

Article Physics, Multidisciplinary

Transport properties of methane, ethane, propane, and n-butane in water

Sunil Pokharel et al.

JOURNAL OF PHYSICS COMMUNICATIONS (2018)

Add to Collection

Article Chemistry, Physical

Modeling Thermodynamic Properties of Propane or Tetrahydrofuran Mixed with Carbon Dioxide or Methane in Structure-II Clathrate Hydrates

Bin Fang et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2017)

Add to Collection

Article Chemistry, Physical

System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of CO2, n-alkanes, and poly(ethylene glycol) dimethyl ethers

Othonas A. Moultos et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

Add to Collection

Article Chemistry, Physical

Effect of the computational domain size and shape on the self-diffusion coefficient in a Lennard-Jones liquid

Gota Kikugawa et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

Add to Collection

Article Chemistry, Physical

Ewald Summation for Molecular Simulations

Brad A. Wells et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

Add to Collection

Article Chemistry, Multidisciplinary

Carbon Dioxide Sequestration: Influence of Porous Media on Hydrate Formation Kinetics

Gaurav Bhattacharjee et al.

ACS SUSTAINABLE CHEMISTRY & ENGINEERING (2015)

Add to Collection

Article Chemistry, Physical

Anisotropic Lattice Expansion of Structure H Clathrate Hydrates Induced by Help Guest: Experiments and Molecular Dynamics Simulations

Kotaro Murayama et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2014)

Add to Collection

Article Chemistry, Physical

Water proton configurations in structures I, II, and H clathrate hydrate unit cells

Fumihito Takeuchi et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

Add to Collection

Article Chemistry, Multidisciplinary

Mechanical properties of clathrate hydrates: status and perspectives

Fulong Ning et al.

ENERGY & ENVIRONMENTAL SCIENCE (2012)

Add to Collection

Article Chemistry, Physical

Compressibility of Gas Hydrates

Andrey Yu. Manakov et al.

CHEMPHYSCHEM (2011)

Add to Collection

Article Thermodynamics

Solubilities of carbon dioxide, methane, and ethane in sodium chloride solution containing gas hydrate

Y. S. Kim et al.

JOURNAL OF CHEMICAL AND ENGINEERING DATA (2008)

Add to Collection

Article Chemistry, Multidisciplinary

Improvement in Molecule Exchange Efficiency in Gibbs Ensemble Monte Carlo: Development and Implementation of the Continuous Fractional Component Move

Wei Shi et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)

Add to Collection

Article Chemistry, Physical

Thermal expansivity of tetrahydrofuran clathrate hydrate with diatomic guest molecules

Youngjune Park et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2008)

Add to Collection

Article Chemistry, Physical

Thermodynamic modeling of the phase behavior of binary systems of ionic liquids and carbon dioxide with the group contribution equation of state

Bianca Breure et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2007)

Add to Collection

Article Chemistry, Physical

Investigation of the salting out of methane from aqueous electrolyte solutions using computer simulations

H. Docherty et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2007)

Add to Collection

Article Chemistry, Physical

Thermal expansivity for sI and sII clathrate hydrates

K. C. Hester et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2007)

Add to Collection

Article Thermodynamics

Measurement of dissolved propane in water in the presence of gas hydrate

Jason Gaudette et al.

JOURNAL OF CHEMICAL AND ENGINEERING DATA (2007)

Add to Collection

Article Geochemistry & Geophysics

Simultaneous determination of thermal conductivity, thermal diffusivity and specific heat in sI methane hydrate

W. F. Waite et al.

GEOPHYSICAL JOURNAL INTERNATIONAL (2007)

Add to Collection

Article Chemistry, Physical

A potential model for methane in water describing correctly the solubility of the gas and the properties of the methane hydrate

H. Docherty et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Add to Collection

Article Engineering, Chemical

Kinetic simulation of methane hydrate formation and dissociation in porous media

XF Sun et al.

CHEMICAL ENGINEERING SCIENCE (2006)

Add to Collection

Article Engineering, Chemical

Structure and thermal expansion of natural gas clathrate hydrates

S Takeya et al.

CHEMICAL ENGINEERING SCIENCE (2006)

Add to Collection

Article Chemistry, Physical

A general purpose model for the condensed phases of water: TIP4P/2005

JLF Abascal et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Add to Collection

Article Multidisciplinary Sciences

Tuning clathrate hydrates for hydrogen storage

H Lee et al.

NATURE (2005)

Add to Collection

Article Chemistry, Multidisciplinary

Lattice expansion of clathrate hydrates of methane mixtures and natural gas

S Takeya et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2005)

Add to Collection

Article Chemistry, Physical

Temperature dependence of the hydrophobic hydration and interaction of simple solutes: An examination of five popular water models

D Paschek

JOURNAL OF CHEMICAL PHYSICS (2004)

Add to Collection

Article Multidisciplinary Sciences

Stable low-pressure hydrogen clusters stored in a binary clathrate hydrate

LJ Florusse et al.

SCIENCE (2004)

Add to Collection

Article Chemistry, Physical

System-size dependence of diffusion coefficients and viscosities from molecular dynamics simulations with periodic boundary conditions

IC Yeh et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2004)

Add to Collection

Article Engineering, Chemical

Prediction of the salting-out effect of strong electrolytes on water plus alkane solutions

BH Patel et al.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2003)

Add to Collection

Article Physics, Multidisciplinary

Structural studies of gas hydrates

A Klapproth et al.

CANADIAN JOURNAL OF PHYSICS (2003)

Add to Collection

Article Chemistry, Physical

In situ structural properties of N2-, O2-, and air-clathrates by neutron diffraction

B Chazallon et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

Add to Collection

Article Thermodynamics

Measurement and prediction of phase equilibria for water plus methane in hydrate forming conditions

SO Yang et al.

FLUID PHASE EQUILIBRIA (2001)

Add to Collection

Article Chemistry, Physical

Structure, composition, and thermal expansion of CO2 hydrate from single crystal X-ray diffraction measurements

KA Udachin et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2001)

Add to Collection

Article Engineering, Chemical

Perturbed-chain SAFT: An equation of state based on a perturbation theory for chain molecules

J Gross et al.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2001)

Add to Collection

Article Chemistry, Physical

Distortion of host lattice in clathrate hydrate as a function of guest molecule and temperature

T Ikeda et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2000)

Add to Collection

© Peeref 2019-2024. All rights reserved.