Heteroatom-Doped Nanoporous Carbons for Ethanol/Benzene Separation: Emphasizing the Role of Molecular Clustering Effects

Multiple Functions of Gas Separation and Vapor Adsorption in a New MOF with Open Tubular Channels

(2021) Yong-Zhi Li et al.   ACS Applied Materials & Interfaces

Ion-exchanged ETS-10 adsorbents for CO2/CH4 separation: IAST assisted comparison of performance with other zeolites

(2021) Mahsa Vosoughi et al.   Journal of Natural Gas Science and Engineering

The synergistic effects of surface functional groups and pore sizes on CO2 adsorption by GCMC and DFT simulations

(2021) Hongyu Chen et al.   CHEMICAL ENGINEERING JOURNAL

CO2 Capturing, Thermo-Kinetic Principles, Synthesis and Amine Functionalization of Covalent Organic Polymers for CO2 Separation from Natural Gas: A Review

(2020) Ahmad Mukhtar et al.   Journal of Natural Gas Science and Engineering

Waste biomass-derived oxygen and nitrogen co-doped porous carbon/MgO composites as superior acetone adsorbent: Experimental and DFT study on the adsorption behavior

(2020) Ke Zhou et al.   CHEMICAL ENGINEERING JOURNAL

Efficient C2Hn Hydrocarbons and VOC Adsorption and Separation in an MOF with Lewis Basic and Acidic Decorated Active Sites

(2020) Yong-Zhi Li et al.   ACS Applied Materials & Interfaces

Surface modification on semi-coke-based activated carbon for enhanced separation of CH4/N2

(2020) Zhiyuan Yang et al.   CHEMICAL ENGINEERING RESEARCH & DESIGN

A facile synthesis of nitrogen-doped porous carbons from lignocellulose and protein wastes for VOCs sorption

(2020) Yafei Shen et al.   ENVIRONMENTAL RESEARCH

Evaluation of CO2 and CH4 adsorption using a novel amine modified MIL-101-derived nanoporous carbon/polysaccharides nanocomposites: Isotherms and thermodynamics

(2020) Samira Salehi et al.   CHEMICAL ENGINEERING JOURNAL

Superior acetone uptake of hierarchically N-doped potassium citrate-based porous carbon prepared by one-step carbonization

(2019) Jie Gao et al.   JOURNAL OF MATERIALS SCIENCE

Synthesis of nitrogen-rich nanoporous carbon materials with C3N-type from ZIF-8 for methanol adsorption

(2019) Xiancheng Ma et al.   CHEMICAL ENGINEERING JOURNAL

Competitive Adsorption of Methanol–Acetone on Surface Functionalization (−COOH, −OH, −NH2, and −SO3H): Grand Canonical Monte Carlo and Density Functional Theory Simulations

(2019) Yang Guo et al.   ACS Applied Materials & Interfaces

Adsorption of Major Nitrogen-Containing Components in Microalgal Bio-Oil by Activated Carbon: Equilibrium, Kinetics, and Ideal Adsorbed Solution Theory (IAST) Model

(2019) Fanghua Li et al.   ACS Sustainable Chemistry & Engineering

Flexible nanoporous activated carbon cloth for achieving high H2, CH4, and CO2 storage capacities and selective CO2/CH4 separation

(2019) Nour F. Attia et al.   CHEMICAL ENGINEERING JOURNAL

The influence of the functional group on activated carbon for acetone adsorption property by molecular simulation study

(2018) Xiaoyi Liang et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Activated carbons modified by magnesium oxide as highly efficient sorbents for acetone

(2018) Ke Zhou et al.   RSC Advances

Acetone adsorption to (BeO)12, (MgO)12 and (ZnO)12 nanoparticles and their graphene composites: A density functional theory (DFT) study

(2018) Yamian Mo et al.   APPLIED SURFACE SCIENCE

Computational study of ibuprofen removal from water by adsorption in realistic activated carbons

(2017) Daniel Bahamon et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE

Adsorption and Separation Mechanism of Thiophene/Benzene in MFI Zeolite: A GCMC Study

(2017) Hui Fu et al.   Journal of Physical Chemistry C

Polarizable Force Fields for CO2 and CH4 Adsorption in M-MOF-74

(2017) Tim M. Becker et al.   Journal of Physical Chemistry C

Sulfur–Nitrogen Codoped Graphite Slit-Pore for Enhancing Selective Carbon Dioxide Adsorption: Insights from Molecular Simulations

(2017) Xiaofang Li et al.   ACS Sustainable Chemistry & Engineering

Adsorption behaviors of CO2 and CH4 on zeolites JSR and NanJSR using the GCMC simulations

(2016) Xiao-zhong Chu et al.   ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY

Molecular Simulation Study of the Adsorption and Diffusion of a Mixture of CO2/CH4 in Activated Carbon: Effect of Textural Properties and Surface Chemistry

(2016) Shanshan Wang et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

The role of beaded activated carbon’s pore size distribution on heel formation during cyclic adsorption/desorption of organic vapors

(2016) Masoud Jahandar Lashaki et al.   JOURNAL OF HAZARDOUS MATERIALS

Adsorptive Separation of Methanol–Acetone on Isostructural Series of Metal–Organic Frameworks M-BTC (M = Ti, Fe, Cu, Co, Ru, Mo): A Computational Study of Adsorption Mechanisms and Metal-Substitution Impacts

(2015) Ying Wu et al.   ACS Applied Materials & Interfaces

Understanding Gas Adsorption Selectivity in IRMOF-8 Using Molecular Simulation

(2015) Renjith S. Pillai et al.   ACS Applied Materials & Interfaces

RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials

(2015) David Dubbeldam et al.   MOLECULAR SIMULATION

Separation of benzene from mixtures with water, methanol, ethanol, and acetone: highlighting hydrogen bonding and molecular clustering influences in CuBTC

(2015) Juan José Gutiérrez-Sevillano et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Understanding the H2 Sorption Trends in the M-MOF-74 Series (M = Mg, Ni, Co, Zn)

(2014) Tony Pham et al.   Journal of Physical Chemistry C

Adsorption performance of a MIL-101(Cr)/graphite oxide composite for a series of n-alkanes

(2014) Xuejiao Sun et al.   RSC Advances

Systematic development of predictive molecular models of high surface area activated carbons for adsorption applications

(2013) Emanuela Di Biase et al.   CARBON

Insight into the interaction between DNA bases and defective graphenes: Covalent or non-covalent

(2013) Zhenfeng Xu et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Revealing the nature of intermolecular interaction and configurational preference of the nonpolar molecular dimers (H2)2, (N2)2, and (H2)(N2)

(2013) Tian Lu et al.   JOURNAL OF MOLECULAR MODELING

Interaction of Nucleobases and Aromatic Amino Acids with Graphene Oxide and Graphene Flakes

(2013) Hakkim Vovusha et al.   Journal of Physical Chemistry Letters

Monte Carlo methods in Materials Studio

(2013) Reinier L.C. Akkermans et al.   MOLECULAR SIMULATION

On the inner workings of Monte Carlo codes

(2013) David Dubbeldam et al.   MOLECULAR SIMULATION

Analysis of van der Waals density functional components: Binding and corrugation of benzene and C60on boron nitride and graphene

(2013) Kristian Berland et al.   PHYSICAL REVIEW B

Effect of Pore Morphology on the Adsorption of Methane/Hydrogen Mixtures on Carbon Micropores

(2012) K. Vasanth Kumar et al.   Journal of Physical Chemistry C

DFT Studies on the Interaction of Defective Graphene-Supported Fe and Al Nanoparticles

(2011) Dong-Hee Lim et al.   Journal of Physical Chemistry C

Computational structure characterisation tools in application to ordered and disordered porous materials

(2011) Lev Sarkisov et al.   MOLECULAR SIMULATION

The electrostatic potential: an overview

(2011) Jane S. Murray et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Covalent organic frameworks for extremely high reversible CO2uptake capacity: a theoretical approach

(2010) Yoon Jeong Choi et al.   JOURNAL OF MATERIALS CHEMISTRY

Adsorption of hydrogen in covalent organic frameworks: Comparison of simulations and experiments

(2010) Bassem Assfour et al.   MICROPOROUS AND MESOPOROUS MATERIALS

TraPPE-UA Force Field for Acrylates and Monte Carlo Simulations for Their Mixtures with Alkanes and Alcohols

(2009) Katie A. Maerzke et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Correlation of the applied electrical field and CO adsorption/desorption behavior on Al-doped graphene

(2009) Z.M. Ao et al.   SOLID STATE COMMUNICATIONS

Do Special Noncovalent π–π Stacking Interactions Really Exist?

(2008) Stefan Grimme   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Segregation effects in adsorption of CO2-containing mixtures and their consequences for separation selectivities in cage-type zeolites

(2008) R. Krishna et al.   SEPARATION AND PURIFICATION TECHNOLOGY

Diffusion of hydrocarbon mixtures in MFI zeolite: Influence of intersection blocking

(2007) R. Krishna et al.   CHEMICAL ENGINEERING JOURNAL