GCMC kernel for analyzing the pore size distribution of porous carbons based on a simplified slit-pore model considering surface energetic heterogeneity

Pore size analysis of carbons with heterogeneous kernels from reactive molecular dynamics model and quenched solid density functional theory

(2021) S.M.P. Lucena et al.   CARBON

Porous Carbons: Structure‐Oriented Design and Versatile Applications

(2020) Wenjie Tian et al.   ADVANCED FUNCTIONAL MATERIALS

Hybrid Reverse Molecular Dynamics Simulation as New Approach to Determination of Carbon Nanostructure of Carbon Blacks

(2020) Masaya Ishida et al.   Scientific Reports

Wedge pore modelling of gas adsorption in activated Carbon:Consistent pore size distributions

(2020) Quang K. Loi et al.   CARBON

Recent progress on metal-organic framework-derived porous carbon and its composite for pollutant adsorption from liquid phase

(2020) Fei Yu et al.   CHEMICAL ENGINEERING JOURNAL

Fingerprints of heterogeneities from carbon oxidative process: A reactive molecular dynamics study

(2018) Sebastião M.P. Lucena et al.   MICROPOROUS AND MESOPOROUS MATERIALS

In silico synthesis of carbon molecular sieves for high-performance air separation

(2018) Yasuyuki Yamane et al.   CARBON

Atomistic-Scale Simulations of Defect Formation in Graphene under Noble Gas Ion Irradiation

(2016) Kichul Yoon et al.   ACS Nano

Characterizing Structural Complexity in Disordered Carbons: From the Slit Pore to Atomistic Models

(2016) Suresh K. Bhatia   LANGMUIR

Development of a ReaxFF Potential for Carbon Condensed Phases and Its Application to the Thermal Fragmentation of a Large Fullerene

(2015) Sriram Goverapet Srinivasan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Physisorption of gases, with special reference to the evaluation of surface area and pore size distribution (IUPAC Technical Report)

(2015) Matthias Thommes et al.   PURE AND APPLIED CHEMISTRY

Fluids in nanospaces: molecular simulation studies to find out key mechanisms for engineering

(2013) Minoru T. Miyahara et al.   ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY

HRMC_2.0: Hybrid Reverse Monte Carlo method with silicon, carbon and germanium potentials

(2013) G. Opletal et al.   COMPUTER PHYSICS COMMUNICATIONS

Determination of phase equilibria in confined systems by open pore cell Monte Carlo method

(2013) Minoru T. Miyahara et al.   JOURNAL OF CHEMICAL PHYSICS

Templated Nanocarbons for Energy Storage

(2012) Hirotomo Nishihara et al.   ADVANCED MATERIALS

2D-NLDFT adsorption models for carbon slit-shaped pores with surface energetical heterogeneity and geometrical corrugation

(2012) Jacek Jagiello et al.   CARBON

Characterization of the PSD of activated carbons by a heterogeneous surface mixed model

(2012) J.C. Alexandre de Oliveira et al.   COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS

The effect of heterogeneity in the randomly etched graphite model for carbon pore size characterization

(2010) Sebastião M.P. Lucena et al.   CARBON

Preparation of carbon molecular sieve from lignocellulosic biomass: A review

(2010) Abdul Rahman Mohamed et al.   RENEWABLE & SUSTAINABLE ENERGY REVIEWS

Detailed structural models for activated carbons from molecular simulation

(2009) J.C. Palmer et al.   CARBON

Quenched solid density functional theory and pore size analysis of micro-mesoporous carbons

(2009) Alexander V. Neimark et al.   CARBON

A Simple Two-Dimensional NLDFT Model of Gas Adsorption in Finite Carbon Pores. Application to Pore Structure Analysis

(2009) Jacek Jagiello et al.   Journal of Physical Chemistry C

Functionalization of Porous Carbon Materials with Designed Pore Architecture

(2008) Andreas Stein et al.   ADVANCED MATERIALS

A possible buckybowl-like structure of zeolite templated carbon

(2008) Hirotomo Nishihara et al.   CARBON

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

(2008) Kimberly Chenoweth et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Metal-Organic Framework as a Template for Porous Carbon Synthesis

(2008) Bo Liu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

New Method for Atomistic Modeling of the Microstructure of Activated Carbons Using Hybrid Reverse Monte Carlo Simulation

(2008) Thanh X. Nguyen et al.   LANGMUIR