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Effect of Sodium Oxide Modifier on Structural and Elastic Properties of Silicate Glass

The journal of physical chemistry. B, 2016-12, Vol.120 (51), p.13193-13205

2016

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Leaching and Reactivity at the Sodium Aluminosilicate Glass–Water Interface: Insights from a ReaxFF Molecular Dynamics Study

Journal of physical chemistry. C, 2021-12, Vol.125 (49), p.27170-27184

2021

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Behaviors of sodium and calcium ions at the borosilicate glass–water interface: Gaining new insights through an ab initio molecular dynamics study

The Journal of chemical physics, 2022-04, Vol.156 (13), p.134501-134501

2022

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Proton Mobility, Intrinsic Acid Strength, and Acid Site Location in Zeolites Revealed by Varying Temperature Infrared Spectroscopy and Density Functional Theory Studies

Journal of the American Chemical Society, 2018-12, Vol.140 (50), p.17790-17799

2018

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Biofuel purification: Coupling experimental and theoretical investigations for efficient separation of phenol from aromatics by zeolites

Chemical engineering journal (Lausanne, Switzerland : 1996), 2020-12, Vol.402, p.126264, Article 126264

2020

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Adsorption of Toluene and Water over Cationic-Exchanged Y Zeolites: A DFT Exploration

Molecules (Basel, Switzerland), 2021-09, Vol.26 (18), p.5486

2021

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From graphene to graphene oxide: the importance of extended topological defects

Physical chemistry chemical physics : PCCP, 2022-01, Vol.24 (4), p.2318-2331

2022

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Influence of chromium addition and cooling rate on Kinetic and microstructural evolution in FexCr100-x Metallic Glasses

E3S web of conferences, 2023-12, Vol.469, p.00080

2023

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Initial stage of titanium oxidation in Ti/CuO thermites: a molecular dynamics study using ReaxFF forcefields

Physical chemistry chemical physics : PCCP, 2023-04, Vol.25 (16), p.11268-11277

2023

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New insights into the mechanisms of TiB 2 (001) thermal oxidation combining molecular dynamics and density functional theory calculations

Acta materialia, 2024-01, Vol.262, p.119463, Article 119463

2024

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Towards H2 production from water and ethanol interactions on hydrated TiO2(101): Insights from ReaxFF molecular dynamics

Applied surface science, 2024-05, Vol.656, Article 159692

2024

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Effects of cooling rate on the glass formation process and the microstructural evolution of Silver mono-component metallic glass

Chemical physics, 2023-05, Vol.569, p.111873, Article 111873

2023

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Exploring adsorption behavior of sulfur and nitrogen compounds on transition metal-doped Cu(100) surfaces: insights from DFT and MD simulations

Physical chemistry chemical physics : PCCP, 2023-10, Vol.25 (4), p.27553-27565

2023

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Elastic and structural properties of low silica calcium aluminosilicate glasses from molecular dynamics simulations

Journal of non-crystalline solids, 2018-11, Vol.499, p.142-152

2018

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Selective elimination of phenol from hydrocarbons by zeolites and silica-based adsorbents—Impact of the textural and acidic properties

Journal of hazardous materials, 2020-02, Vol.384, p.121397, Article 121397

2020

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Ab initio screening of zeolite Y formulations for efficient adsorption of thiophene in presence of benzene

Applied surface science, 2021-03, Vol.541, p.148515, Article 148515

2021

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Atomic Scale Insights into the First Reaction Stages Prior to Al/CuO Nanothermite Ignition: Influence of Porosity

ACS applied materials & interfaces, 2022-06, Vol.14 (25), p.29451-29461

2022

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Exploring the impact of cooling rates and pressure on fragility and structural transformations in iron monatomic metallic glasses: Insights from molecular dynamics simulations

Journal of non-crystalline solids, 2023-12, Vol.621, p.122623, Article 122623

2023

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Structure–Elasticity Relationship of Potassium Silicate Glasses from Brillouin Light Scattering Spectroscopy and Molecular Dynamics Simulations

The journal of physical chemistry. B, 2020-10, Vol.124 (41), p.9216-9223

2020

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Selective Capture of Phenol from Biofuel Using Protonated Faujasite Zeolites with Different Si/Al Ratios

Journal of physical chemistry. C, 2018-11, Vol.122 (46), p.26419-26429

2018

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Ab initio screening of cation-exchanged zeolites for biofuel purification

Molecular systems design & engineering, 2019-08, Vol.4 (4), p.882-892

2019

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The boson peak in silicate glasses: insight from molecular dynamics

Physical chemistry chemical physics : PCCP, 2023-11, Vol.25 (45), p.3127-3128

2023

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Structure\textendashElasticity Relationship of Potassium Silicate Glasses from Brillouin Light Scattering Spectroscopy and Molecular Dynamics Simulations

The journal of physical chemistry. B, 2020, Vol.124 (41), p.9216-9223

2020

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Modeling and simulations of nanofluids using classical molecular dynamics: Particle size and temperature effects on thermal conductivity

Advanced powder technology : the international journal of the Society of Powder Technology, Japan, 2018-10, Vol.29 (10), p.2434-2439

2018

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Impact of Sn doping on the hydrogen detection characteristics of ZnO thin films: Insights from experimental and DFT combination

Applied surface science, 2022-02, Vol.574, p.151585, Article 151585

2022

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Effect of Sodium Oxide Modifier on Structural and Elastic Properties of Silicate Glass

Leaching and Reactivity at the Sodium Aluminosilicate Glass–Water Interface: Insights from a ReaxFF Molecular Dynamics Study

Behaviors of sodium and calcium ions at the borosilicate glass–water interface: Gaining new insights through an ab initio molecular dynamics study

Proton Mobility, Intrinsic Acid Strength, and Acid Site Location in Zeolites Revealed by Varying Temperature Infrared Spectroscopy and Density Functional Theory Studies

Biofuel purification: Coupling experimental and theoretical investigations for efficient separation of phenol from aromatics by zeolites

Adsorption of Toluene and Water over Cationic-Exchanged Y Zeolites: A DFT Exploration

From graphene to graphene oxide: the importance of extended topological defects

Influence of chromium addition and cooling rate on Kinetic and microstructural evolution in FexCr100-x Metallic Glasses

Initial stage of titanium oxidation in Ti/CuO thermites: a molecular dynamics study using ReaxFF forcefields

New insights into the mechanisms of TiB 2 (001) thermal oxidation combining molecular dynamics and density functional theory calculations

Towards H2 production from water and ethanol interactions on hydrated TiO2(101): Insights from ReaxFF molecular dynamics

Effects of cooling rate on the glass formation process and the microstructural evolution of Silver mono-component metallic glass

Exploring adsorption behavior of sulfur and nitrogen compounds on transition metal-doped Cu(100) surfaces: insights from DFT and MD simulations

Elastic and structural properties of low silica calcium aluminosilicate glasses from molecular dynamics simulations

Selective elimination of phenol from hydrocarbons by zeolites and silica-based adsorbents—Impact of the textural and acidic properties

Ab initio screening of zeolite Y formulations for efficient adsorption of thiophene in presence of benzene

Atomic Scale Insights into the First Reaction Stages Prior to Al/CuO Nanothermite Ignition: Influence of Porosity

Exploring the impact of cooling rates and pressure on fragility and structural transformations in iron monatomic metallic glasses: Insights from molecular dynamics simulations

Structure–Elasticity Relationship of Potassium Silicate Glasses from Brillouin Light Scattering Spectroscopy and Molecular Dynamics Simulations

Selective Capture of Phenol from Biofuel Using Protonated Faujasite Zeolites with Different Si/Al Ratios

Ab initio screening of cation-exchanged zeolites for biofuel purification

The boson peak in silicate glasses: insight from molecular dynamics

Structure\textendashElasticity Relationship of Potassium Silicate Glasses from Brillouin Light Scattering Spectroscopy and Molecular Dynamics Simulations

Modeling and simulations of nanofluids using classical molecular dynamics: Particle size and temperature effects on thermal conductivity

Impact of Sn doping on the hydrogen detection characteristics of ZnO thin films: Insights from experimental and DFT combination

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