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Insights into hydro thermal gasification process of microplastic polyethylene via reactive molecular dynamics simulations

Scientific reports, 2024-08, Vol.14 (1), p.18771-17, Article 18771

2024

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Molecular insights into the interactions between PEG carriers and drug molecules from Celastrus hindsii: a multi-scale simulation study

Scientific reports, 2024-07, Vol.14 (1), p.16777-16, Article 16777

2024

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Water adsorption on surfaces of calcium aluminosilicate crystal phase of stone wool: a DFT study

Scientific reports, 2024-04, Vol.14 (1), p.9135-9135, Article 9135

2024

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Mechanical instability of monocrystalline and polycrystalline methane hydrates

Nature communications, 2015-11, Vol.6 (1), p.8743-8743, Article 8743

2015

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The Role of Chloride ion in the Silicate Condensation Reaction from ab Initio Molecular Dynamics Simulations

The journal of physical chemistry. B, 2023-09, Vol.127 (36), p.7748-7757

2023

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Effects of wet torrefaction on pyrolysis of woody biomass fuels

Energy (Oxford), 2015-08, Vol.88, p.443-456

2015

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Insight into the role of excess hydroxide ions in silicate condensation reactions

Physical chemistry chemical physics : PCCP, 2023-05, Vol.25 (18), p.12723-12733

2023

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Rare event simulations reveal subtle key steps in aqueous silicate condensation

Physical chemistry chemical physics : PCCP, 2017-05, Vol.19 (2), p.13361-13371

2017

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Thermophysical properties of polyethylene glycol oligomers via molecular dynamics simulations

RSC advances, 2024-08, Vol.14 (38), p.28125-28137

2024

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Non-isothermal pyrolysis of torrefied stump – A comparative kinetic evaluation

Applied energy, 2014-12, Vol.136, p.759-766

2014

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Diffusion of gas mixtures in the sI hydrate structure

The Journal of chemical physics, 2018-06, Vol.148 (21), p.214701-214701

2018

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Influence of Curvature on the Transfer Coefficients for Evaporation and Condensation of Lennard-Jones Fluid from Square-Gradient Theory and Nonequilibrium Molecular Dynamics

Journal of physical chemistry. C, 2015-04, Vol.119 (15), p.8160-8173

2015

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Aromatic Gain in a Supramolecular Polymer

Angewandte Chemie International Edition, 2015-09, Vol.54 (36), p.10502-10506

International ed. in English, 2015

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Impact of Organic Templates on the Selective Formation of Zeolite Oligomers

Angewandte Chemie International Edition, 2021-03, Vol.60 (13), p.7111-7116

International ed. in English, 2021

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Elucidating the Role of Tetraethylammonium in the Silicate Condensation Reaction from Ab Initio Molecular Dynamics Simulations

The journal of physical chemistry. B, 2020-11, Vol.124 (45), p.10210-10218

2020

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How do the doping concentrations of N and B in graphene modify the water adsorption?

RSC advances, 2021-06, Vol.11 (32), p.1956-19568

2021

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Thiosquaramide-Based Supramolecular Polymers: Aromaticity Gain in a Switched Mode of Self-Assembly

Journal of the American Chemical Society, 2020-11, Vol.142 (47), p.19907-19916

2020

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Thermal conductivity of carbon dioxide from non-equilibrium molecular dynamics: a systematic study of several common force fields

The Journal of chemical physics, 2014-10, Vol.141 (13), p.134504-134504

2014

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Local Thermodynamic Description of Isothermal Single-Phase Flow in Simple Porous Media

Transport in porous media, 2022-10, Vol.145 (1), p.153-173

2022

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Heat transport through a solid-solid junction: the interface as an autonomous thermodynamic system

Physical chemistry chemical physics : PCCP, 2016-05, Vol.18 (2), p.13741-13745

2016

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The initial step of silicate versus aluminosilicate formation in zeolite synthesis: a reaction mechanism in water with a tetrapropylammonium template

Physical chemistry chemical physics : PCCP, 2012-03, Vol.14 (10), p.3369-3380

2012

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Low barriers for hydrogen diffusion in sII clathrate

Physical chemistry chemical physics : PCCP, 2015-06, Vol.17 (21), p.1388-13812

2015

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Mechanism of the Initial Stage of Silicate Oligomerization

Journal of the American Chemical Society, 2011-05, Vol.133 (17), p.6613-6625

2011

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The role of a structure directing agent tetramethylammonium template in the initial steps of silicate oligomerization in aqueous solution

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (34), p.2181-21818

2015

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Chemically accurate energy barriers of small gas molecules moving through hexagonal water rings

Physical chemistry chemical physics : PCCP, 2016-07, Vol.18 (27), p.17831-17835

2016

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Insights into hydro thermal gasification process of microplastic polyethylene via reactive molecular dynamics simulations

Molecular insights into the interactions between PEG carriers and drug molecules from Celastrus hindsii: a multi-scale simulation study

Water adsorption on surfaces of calcium aluminosilicate crystal phase of stone wool: a DFT study

Mechanical instability of monocrystalline and polycrystalline methane hydrates

The Role of Chloride ion in the Silicate Condensation Reaction from ab Initio Molecular Dynamics Simulations

Effects of wet torrefaction on pyrolysis of woody biomass fuels

Insight into the role of excess hydroxide ions in silicate condensation reactions

Rare event simulations reveal subtle key steps in aqueous silicate condensation

Thermophysical properties of polyethylene glycol oligomers via molecular dynamics simulations

Non-isothermal pyrolysis of torrefied stump – A comparative kinetic evaluation

Diffusion of gas mixtures in the sI hydrate structure

Influence of Curvature on the Transfer Coefficients for Evaporation and Condensation of Lennard-Jones Fluid from Square-Gradient Theory and Nonequilibrium Molecular Dynamics

Aromatic Gain in a Supramolecular Polymer

Impact of Organic Templates on the Selective Formation of Zeolite Oligomers

Elucidating the Role of Tetraethylammonium in the Silicate Condensation Reaction from Ab Initio Molecular Dynamics Simulations

How do the doping concentrations of N and B in graphene modify the water adsorption?

Thiosquaramide-Based Supramolecular Polymers: Aromaticity Gain in a Switched Mode of Self-Assembly

Thermal conductivity of carbon dioxide from non-equilibrium molecular dynamics: a systematic study of several common force fields

Local Thermodynamic Description of Isothermal Single-Phase Flow in Simple Porous Media

Heat transport through a solid-solid junction: the interface as an autonomous thermodynamic system

The initial step of silicate versus aluminosilicate formation in zeolite synthesis: a reaction mechanism in water with a tetrapropylammonium template

Low barriers for hydrogen diffusion in sII clathrate

Mechanism of the Initial Stage of Silicate Oligomerization

The role of a structure directing agent tetramethylammonium template in the initial steps of silicate oligomerization in aqueous solution

Chemically accurate energy barriers of small gas molecules moving through hexagonal water rings

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