Target high‐efficiency ionic liquids to promote H 2 SO 4 ‐catalyzed C4 alkylation by machine learning

Predicting water solubility in ionic liquids using machine learning towards design of hydro-philic/phobic ionic liquids

(2021) Elif Can et al.   JOURNAL OF MOLECULAR LIQUIDS

H 2 SO 4 ‐catalyzed isobutane alkylation under low temperatures promoted by long‐alkyl‐chain surfactant additives

(2021) Weizhong Zheng et al.   AICHE JOURNAL

Deciphering the curved profile of uranyl ions at the aqueous-organic interface by atomistic simulations

(2021) Arya Das et al.   JOURNAL OF MOLECULAR LIQUIDS

Promoting the sulfuric acid catalyzed isobutane alkylation by quaternary ammonium ionic liquids

(2020) Piao Cao et al.   AICHE JOURNAL

Alkylation of Isobutane and 2-Butene in Rotating Packed-Bed Reactors: Using Ionic Liquid and Solid Acid as Catalysts

(2020) Ying Liu et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Review of Isobutane Alkylation Technology Using Ionic Liquid-Based Catalysts – Where Do We Stand?

(2020) Rajkumar Kore et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Prediction of CO2 solubility in ionic liquids using machine learning methods

(2020) Zhen Song et al.   CHEMICAL ENGINEERING SCIENCE

The effect of descriptor choice in machine learning models for ionic liquid melting point prediction

(2020) Kaycee Low et al.   JOURNAL OF CHEMICAL PHYSICS

Predicting Hydrophobicity by Learning Spatiotemporal Features of Interfacial Water Structure: Combining Molecular Dynamics Simulations with Convolutional Neural Networks

(2020) Atharva S. Kelkar et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Effects of aromatics on ionic liquids for C4 alkylation reaction: Insights from scale-up experiment and molecular dynamics simulation

(2020) Ying Liu et al.   CHEMICAL ENGINEERING JOURNAL

Machine Learning for Ionic Liquid Toxicity Prediction

(2020) Zihao Wang et al.   Processes

Molecular fingerprint-based machine learning assisted QSAR model development for prediction of ionic liquid properties

(2020) Yi Ding et al.   JOURNAL OF MOLECULAR LIQUIDS

Prediction carbon dioxide solubility in ionic liquids based on deep learning

(2019) Tong Deng et al.   MOLECULAR PHYSICS

Molecular insights in the temperature effect on adsorption of cationic surfactants at liquid/liquid interfaces

(2019) Anastasia A. Ivanova et al.   JOURNAL OF MOLECULAR LIQUIDS

Physico-chemical properties of MoO 3 /ZrO 2 catalysts prepared by dry mixing for isobutane alkylation and butene transformations

(2018) Sh.O. Omarov et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Enhancement of isobutane/butene alkylation by aromatic-compound additives in strong Brønsted acid

(2018) Honghua Zhang et al.   FUEL

Alkylation of isobutane/butene promoted by fluoride-containing ionic liquids

(2018) Honghua Zhang et al.   FUEL

Simulation and optimization of fixed bed solid acid catalyzed isobutane/2-butene alkylation process

(2018) You Li et al.   FUEL

Using machine learning and quantum chemistry descriptors to predict the toxicity of ionic liquids

(2018) Lingdi Cao et al.   JOURNAL OF HAZARDOUS MATERIALS

Predicting ionic liquid melting points using machine learning

(2018) Vishwesh Venkatraman et al.   JOURNAL OF MOLECULAR LIQUIDS

Microstructures of the Sulfonic Acid-Functionalized Ionic Liquid/Sulfuric Acid and Their Interactions: A Perspective from the Isobutane Alkylation

(2018) Weizhong Zheng et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Designing High-Refractive Index Polymers Using Materials Informatics

(2018) Vishwesh Venkatraman et al.   Polymers

Experimental and modeling study of isobutane alkylation with C4 olefin catalyzed by Brønsted acidic ionic liquid/sulfuric acid

(2018) Weizhong Zheng et al.   CHEMICAL ENGINEERING JOURNAL

Probing interfacial behaviors of Brønsted acidic ionic liquids improved isobutane alkylation with C4 olefin catalyzed by sulfuric acid

(2018) Weizhen Sun et al.   CHEMICAL ENGINEERING JOURNAL

Prediction of Major Regio-, Site-, and Diastereoisomers in Diels-Alder Reactions by Using Machine-Learning: The Importance of Physically Meaningful Descriptors

(2018) Wiktor Beker et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Understanding of interfacial tension and interface thickness of liquid/liquid interface at a finite concentration of alkyl phosphate by molecular dynamics simulation

(2018) Arya Das et al.   JOURNAL OF MOLECULAR LIQUIDS

Isobutane/butene alkylation catalyzed by ionic liquids: a more sustainable process for clean oil production

(2017) Hui Wang et al.   GREEN CHEMISTRY

Adamantane-Based Cation and [MFn]− Anion Synergistically Enhanced Catalytic Performance of Sulfuric Acid for Isobutane Alkylation

(2017) Liuyang Wang et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

1.14*CM1A-LBCC: Localized Bond-Charge Corrected CM1A Charges for Condensed-Phase Simulations

(2017) Leela S. Dodda et al.   JOURNAL OF PHYSICAL CHEMISTRY B

LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands

(2017) Leela S. Dodda et al.   NUCLEIC ACIDS RESEARCH

Solid acids: potential catalysts for alkene–isoalkane alkylation

(2017) Shailey Singhal et al.   Catalysis Science & Technology

Predicting CO 2 capture of ionic liquids using machine learning

(2017) Vishwesh Venkatraman et al.   Journal of CO2 Utilization

Acidic Ionic Liquids

(2016) Ananda S. Amarasekara   CHEMICAL REVIEWS

Prediction of viscosity of imidazolium-based ionic liquids using MLR and SVM algorithms

(2016) Yongsheng Zhao et al.   COMPUTERS & CHEMICAL ENGINEERING

Anionic Clusters Enhanced Catalytic Performance of Protic Acid Ionic Liquids for Isobutane Alkylation

(2016) Aoyun Wang et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Computer-aided molecular design of imidazole-based absorbents for CO 2 capture

(2016) Vishwesh Venkatraman et al.   International Journal of Greenhouse Gas Control

A group contribution model for prediction of the viscosity with temperature dependency for fluorine-containing ionic liquids

(2016) Mehdi Sattari et al.   JOURNAL OF FLUORINE CHEMISTRY

Quantitative structure-property relationship modelling of thermal decomposition temperatures of ionic liquids

(2016) Vishwesh Venkatraman et al.   JOURNAL OF MOLECULAR LIQUIDS

KRAKENX: software for the generation of alignment-independent 3D descriptors

(2016) Vishwesh Venkatraman et al.   JOURNAL OF MOLECULAR MODELING

Machine Learning Force Fields: Construction, Validation, and Outlook

(2016) V. Botu et al.   Journal of Physical Chemistry C

Improved Catalytic Lifetime of H2SO4 for Isobutane Alkylation with Trace Amount of Ionic Liquids Buffer

(2015) Qian Huang et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Microscopic Barrier Mechanism of Ion Transport through Liquid–Liquid Interface

(2015) Nobuaki Kikkawa et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Reaction performance of isobutane alkylation catalyzed by a composite ionic liquid at a short contact time

(2014) Zhichang Liu et al.   AICHE JOURNAL

Estimating hydrogen sulfide solubility in ionic liquids using a machine learning approach

(2014) Ali Shafiei et al.   JOURNAL OF SUPERCRITICAL FLUIDS

A “non-linear” quantitative structure–property relationship for the prediction of electrical conductivity of ionic liquids

(2013) Farhad Gharagheizi et al.   CHEMICAL ENGINEERING SCIENCE

Liquid Phase Isobutane/2-Butene Alkylation Promoted by Hydrogen Chloride Using Lewis Acidic Ionic Liquids

(2013) Ferdinand Pöhlmann et al.   ChemPlusChem

Isobutane alkylation using acidic ionic liquid catalysts

(2012) Xueqi Xing et al.   CATALYSIS COMMUNICATIONS

Quantitative structure—property relationship for thermal decomposition temperature of ionic liquids

(2012) Farhad Gharagheizi et al.   CHEMICAL ENGINEERING SCIENCE

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling

Vibrational Sum-Frequency Generation Spectroscopy at the Water/Lipid Interface: Molecular Dynamics Simulation Study

(2010) Yuki Nagata et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Improved 1-butene/isobutane alkylation with acidic ionic liquids and tunable acid/ionic liquid mixtures

(2009) Shengwei Tang et al.   JOURNAL OF CATALYSIS