Prediction of the ideal-gas thermodynamic properties for water

Theoretical prediction of thermodynamic properties of N2 and CO using pseudo harmonic and Mie-type potentials

(2020) A. Ghanbari et al.   CHEMICAL PHYSICS

Accurate Prediction of Thermodynamic Functions of H2 and LiH Using Theoretical Calculations

(2020) M. Servatkhah et al.   INTERNATIONAL JOURNAL OF THERMOPHYSICS

Theoretical Prediction of Thermodynamic Functions of TiC: Morse Ring-Shaped Potential

(2020) R. Khordad et al.   JOURNAL OF LOW TEMPERATURE PHYSICS

Stormy water on Mars: The distribution and saturation of atmospheric water during the dusty season

(2020) Anna A. Fedorova et al.   SCIENCE

Effect of quantum corrections on thermodynamic properties for dimers

(2020) Ridha Horchani et al.   CHEMICAL PHYSICS

A four-parameters model for molar entropy calculation of diatomic molecules via shifted Tietz-Wei potential

(2020) Ridha Horchani et al.   CHEMICAL PHYSICS LETTERS

Optimization, kinetic and thermodynamic studies on sustainable biodiesel production from waste cooking oil: An Indian perspective

(2020) Arivalagan Pugazhendhi et al.   FUEL

Simulation of water internal pressure within temperature range of 0–370 °C

(2020) V.N. Kartsev et al.   JOURNAL OF MOLECULAR LIQUIDS

Adsorption properties of rhamnolipid and ethanol at water/ethanol solution-air interface

(2020) Edyta Rekiel et al.   JOURNAL OF MOLECULAR LIQUIDS

Thermodynamic properties of improved deformed exponential-type potential (IDEP) for some diatomic molecules

(2020) U.S. Okorie et al.   Results in Physics

Predictions of thermodynamic properties for hydrogen sulfide

(2020) Chun-Sheng Jia et al.   JOURNAL OF MOLECULAR LIQUIDS

Dielectric and structural relaxation of compressed water: Decoupling of motions

(2020) Udo Kaatze   JOURNAL OF MOLECULAR LIQUIDS

Computing thermodynamic properties of the O2 and H2 molecules with multi-parameter exponential-type potential

(2020) H. Bakhti et al.   Computational and Theoretical Chemistry

Ice-VII-like molecular structure of ambient water nanomeniscus

(2019) Dongha Shin et al.   Nature Communications

Two recipes for repelling hot water

(2019) Timothée Mouterde et al.   Nature Communications

Probing hydrogen bond strength in liquid water by resonant inelastic X-ray scattering

(2019) Vinícius Vaz da Cruz et al.   Nature Communications

Improved Five-Parameter Exponential-Type Potential Energy Model for Diatomic Molecules

(2019) Ke-Xue Fu et al.   COMMUNICATIONS IN THEORETICAL PHYSICS

Prediction of enthalpy for the gases Cl2, Br2, and gaseous BBr

(2019) Chun-Sheng Jia et al.   CHEMICAL PHYSICS LETTERS

Analytical calculations of thermodynamic functions of lithium dimer using modified Tietz and Badawi-Bessis-Bessis potentials

(2019) R. Khordad et al.   Computational and Theoretical Chemistry

Designing and construction of novel variants of Chondroitinase ABC I to reduce aggregation rate

(2019) Hamed Mohammadyari et al.   ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS

Prediction of entropy and Gibbs free energy for nitrogen

(2019) Chun-Sheng Jia et al.   CHEMICAL ENGINEERING SCIENCE

Prediction of Gibbs free energy for the gases Cl2, Br2, and HCl

(2019) Rui Jiang et al.   CHEMICAL PHYSICS LETTERS

Gibbs free energy (ΔG) analysis for the NaOH (sodium-oxygen-hydrogen) thermochemical water splitting cycle

(2019) João G.O. Marques et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Comparative study of the structure and dynamics of water confined between nickel nanosheets and bulk water, a study using reactive force fields

(2019) Marziyeh Samimi et al.   JOURNAL OF MOLECULAR LIQUIDS

Predictions of Entropy and Gibbs Energy for Carbonyl Sulfide

(2019) Chun-Sheng Jia et al.   ACS Omega

Thermodynamic Properties for Carbon Dioxide

(2019) Jun Wang et al.   ACS Omega

Efficient predictions of Gibbs free energy for the gases CO, BF, and gaseous BBr

(2019) Bin Tang et al.   JOURNAL OF MOLECULAR STRUCTURE

The prediction multi-phase, multi reactant equilibria by minimizing the Gibbs energy of the system: Review of available techniques and proposal of a new method based on a Monte Carlo technique

(2019) Qi Liu et al.   CHEMICAL ENGINEERING SCIENCE

Energy and exergy analysis of concentrated solar supercritical water gasification of algal biomass

(2018) Alireza Rahbari et al.   APPLIED ENERGY

Treatment of dye wastewater using an ultrasonic aided nanoparticle stacked activated carbon: Kinetic and isotherm modelling

(2018) Ponnusamy Senthil Kumar et al.   BIORESOURCE TECHNOLOGY

Carbon dioxide-based facile synthesis of cyclic carbamates from amino alcohols

(2018) Teemu Niemi et al.   CHEMICAL COMMUNICATIONS

Gibbs free energy of gaseous phosphorus dimer

(2018) Xiao-Long Peng et al.   CHEMICAL ENGINEERING SCIENCE

Entropy of gaseous phosphorus dimer

(2018) Chun-Sheng Jia et al.   CHEMICAL ENGINEERING SCIENCE

Enthalpy of gaseous phosphorus dimer

(2018) Chun-Sheng Jia et al.   CHEMICAL ENGINEERING SCIENCE

Predictions of entropy for diatomic molecules and gaseous substances

(2018) Chun-Sheng Jia et al.   CHEMICAL PHYSICS LETTERS

Ro-vibrational coupling in high temperature thermochemistry of the BBr molecule

(2018) Marcin Buchowiecki   CHEMICAL PHYSICS LETTERS

Phase behaviors of deeply supercooled bilayer water unseen in bulk water

(2018) Toshihiro Kaneko et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Exact analytical calculations of thermodynamic functions of gaseous substances

(2018) R. Khordad et al.   CHEMICAL PHYSICS

Potential enthalpic energy of water in oils exploited to control supramolecular structure

(2018) Nathan J. Van Zee et al.   NATURE

New Approach for Evaluating the Risk of Hydrate Formation during Transport of Hydrocarbon hydrate formers of sI and sII

(2018) Solomon Aforkoghene Aromada et al.   AICHE JOURNAL

Prediction of enthalpy for the gases CO, HCl, and BF

(2018) Rui Jiang et al.   CHEMICAL PHYSICS LETTERS

On the exclusion of the negative contribution to the molecular partition function

(2018) Marcin Buchowiecki   MOLECULAR PHYSICS

Sulfur vacancy formation at different MoS2 edges during hydrodesulfurization process: A DFT study

(2018) Hui Shang et al.   CHEMICAL ENGINEERING SCIENCE

Supercooled water reveals its secrets

(2017) Paola Gallo et al.   SCIENCE

Maxima in the thermodynamic response and correlation functions of deeply supercooled water

(2017) Kyung Hwan Kim et al.   SCIENCE

Seeing real-space dynamics of liquid water through inelastic x-ray scattering

(2017) Takuya Iwashita et al.   Science Advances

Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges

(2016) Michele Ceriotti et al.   CHEMICAL REVIEWS

Simultaneous optimization of a heat integrated coal gasification process

(2015) Yi Zhu et al.   CHEMICAL ENGINEERING RESEARCH & DESIGN

The thermodynamics and biodegradability of chelating agents upon metal extraction

(2015) Garima Chauhan et al.   CHEMICAL ENGINEERING SCIENCE

Glyoxal and Methylglyoxal Setschenow Salting Constants in Sulfate, Nitrate, and Chloride Solutions: Measurements and Gibbs Energies

(2015) Eleanor M. Waxman et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

The structural origin of anomalous properties of liquid water

(2015) Anders Nilsson et al.   Nature Communications

Process flow sheet synthesis: Reaching targets for idealized coal gasification

(2014) James Alistair Fox et al.   AICHE JOURNAL

A theoretical study of the nornicotine-catalyzed Mannich reaction in wet solvents and water

(2014) Sheng-Che Yang et al.   GREEN CHEMISTRY

Adsorption of glucose into zeolite beta from aqueous solution

(2013) Peng Bai et al.   AICHE JOURNAL

Supercritical water gasification of manure: A thermodynamic equilibrium modeling approach

(2013) Onursal Yakaboylu et al.   BIOMASS & BIOENERGY

Water vibrations have strongly mixed intra- and intermolecular character

(2013) Krupa Ramasesha et al.   Nature Chemistry

Thermodynamic equilibrium analysis of coal gasification using Gibbs energy minimization method

(2012) Syed Shabbar et al.   ENERGY CONVERSION AND MANAGEMENT

Equivalence of the Wei potential model and Tietz potential model for diatomic molecules

(2012) Chun-Sheng Jia et al.   JOURNAL OF CHEMICAL PHYSICS

Supercritical water gasification of biomass: Thermodynamic constraints

(2011) Daniele Castello et al.   BIORESOURCE TECHNOLOGY

Defluoridation of water using Brushite: Equilibrium, kinetic and thermodynamic studies

(2011) M. Mourabet et al.   DESALINATION

Sorption studies of Cu(II) on gooseberry fruit (emblica officinalis) and its removal from electroplating wastewater

(2011) Rifaqat Ali Khan Rao et al.   DESALINATION

Removal of ammonium from greywater using natural zeolite

(2011) Nurul Widiastuti et al.   DESALINATION

Water sorption by anhydrous ionic liquids

(2011) Fabio Di Francesco et al.   GREEN CHEMISTRY

Treatment of dairy wastewater by commercial activated carbon and bagasse fly ash: Parametric, kinetic and equilibrium modelling, disposal studies

(2010) Jai Prakash Kushwaha et al.   BIORESOURCE TECHNOLOGY

Removal of phenol from petroleum refinery wastewater through adsorption on date-pit activated carbon

(2010) Muftah H. El-Naas et al.   CHEMICAL ENGINEERING JOURNAL

Gibbs free energy minimization for the calculation of chemical and phase equilibrium using linear programming

(2009) C.C.R.S. Rossi et al.   FLUID PHASE EQUILIBRIA

The Properties of Water: Insights from Quantum Simulations†

(2009) Francesco Paesani et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Insights into Phases of Liquid Water from Study of Its Unusual Glass-Forming Properties

(2008) C. A. Angell   SCIENCE