Atomistic modelling insight into the structure of lignite-based activated carbon and benzene sorption behavior

Activated carbon efficient atomistic model construction that depicts experimentally-determined characteristics

(2015) Yang Huang et al.   CARBON

New findings on the influence of carbon surface curvature on energetics of benzene adsorption from aqueous solutions

(2015) Marek Wiśniewski et al.   CHEMICAL PHYSICS LETTERS

Influence of activated carbon porosity and surface oxygen functionalities’ presence on adsorption of acetonitrile as a simple polar volatile organic compound

(2015) Sylwester Furmaniak   ENVIRONMENTAL TECHNOLOGY

The role of mesopores in MTBE removal with granular activated carbon

(2014) Adam M. Redding et al.   WATER RESEARCH

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

(2013) Emanuela Di Biase et al.   CARBON

Influence of activated carbon surface oxygen functionalities on SO2 physisorption – Simulation and experiment

(2013) Sylwester Furmaniak et al.   CHEMICAL PHYSICS LETTERS

The atomic scale structure of nanographene platelets studied by X-ray diffraction, high-resolution transmission electron microscopy and molecular dynamics

(2013) L. Hawelek et al.   DIAMOND AND RELATED MATERIALS

Structural features of pyrocarbon atomistic models constructed from transmission electron microscopy images

(2012) J.-M. Leyssale et al.   CARBON

A new approach to characterize the nanostructure of activated carbons from mathematical morphology applied to high resolution transmission electron microscopy images

(2012) Pascaline Pré et al.   CARBON

The structural alignment of coal and the analogous case of Argonne Upper Freeport coal

(2012) Jonathan P. Mathews et al.   FUEL

Fullerene-like models for microporous carbon

(2012) Peter J. F. Harris   JOURNAL OF MATERIALS SCIENCE

Physical characterization of activated carbons with narrow microporosity by nitrogen (77.4K), carbon dioxide (273K) and argon (87.3K) adsorption in combination with immersion calorimetry

(2011) J. Silvestre-Albero et al.   CARBON

First Molecular Dynamics simulation insight into the mechanism of organics adsorption from aqueous solutions on microporous carbons

(2011) Artur P. Terzyk et al.   CHEMICAL PHYSICS LETTERS

Soot and char molecular representations generated directly from HRTEM lattice fringe images using Fringe3D

(2011) Victor Fernandez-Alos et al.   COMBUSTION AND FLAME

The molecular representations of coal – A review

(2011) Jonathan P. Mathews et al.   FUEL

Adsorption and desorption performance of benzene over hierarchically structured carbon–silica aerogel composites

(2011) Baojuan Dou et al.   JOURNAL OF HAZARDOUS MATERIALS

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

(2011) Lev Sarkisov et al.   MOLECULAR SIMULATION

Modular and predictable assembly of porous organic molecular crystals

(2011) James T. A. Jones et al.   NATURE

Simulating the effect of carbon nanotube curvature on adsorption of polycyclic aromatic hydrocarbons

(2010) Radosław P. Wesołowski et al.   ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY

Adsorption, structure and dynamics of benzene in ordered and disordered porous carbons

(2010) Benoit Coasne et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The role of molecular modeling in confined systems: impact and prospects

(2010) Keith E. Gubbins et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Detailed structural models for activated carbons from molecular simulation

(2009) J.C. Palmer et al.   CARBON

Modeling the structural evolution of carbide-derived carbons using quenched molecular dynamics

(2009) J.C. Palmer et al.   CARBON

Visual Representation of Carbon Dioxide Adsorption in a Low-Volatile Bituminous Coal Molecular Model

(2009) Marielle R. Narkiewicz et al.   ENERGY & FUELS

Atomistic calculation of adsorption in activated carbon with pore-size distribution

(2009) Hadas Abir et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE

Atomistic Simulation of Micropore Structure, Surface Area, and Gas Sorption Properties for Amorphous Microporous Polymer Networks

(2009) Abbie Trewin et al.   Journal of Physical Chemistry C

Adsorption and Structure of Benzene on Silica Surfaces and in Nanopores

(2009) Benoit Coasne et al.   LANGMUIR

Molecular dynamics simulation insight into the mechanism of phenol adsorption at low coverages from aqueous solutions on microporous carbons

(2009) Artur P. Terzyk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS