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Article ; Online: Atomistic Understanding of Ion Exchange Strengthening of Boroaluminosilicate Glasses: Insights from Molecular Dynamics Simulations and QSPR Analysis.

Kuo, Po-Hsuen / Du, Jincheng

The journal of physical chemistry. B

2022 Volume 126, Issue 9, Page(s) 2060–2072

Abstract: Ion exchange (IOX) is an effective and widely used method to enhance mechanical properties of various glass products ranging from the touch screen of consumer electronics to window shields of airplanes and spacecrafts. IOX or chemical strengthening is ... ...

Abstract	Ion exchange (IOX) is an effective and widely used method to enhance mechanical properties of various glass products ranging from the touch screen of consumer electronics to window shields of airplanes and spacecrafts. IOX or chemical strengthening is achieved through the creation of a compressive surface layer on the glass product. Although widely studied experimentally, the fundamental understanding of the IOX strengthening process is still limited. In this work, we have applied large-scale atomistic simulations to understand IOX-induced mechanical property changes and their relation to the glass composition and structural characteristics. Two series of borosilicate glasses are studied to elucidate the composition effect, with boron oxide for silica and alumina for silica substitutions, respectively, on the mechanical properties of different levels of K
Language	English
Publishing date	2022-02-24
Publishing country	United States
Document type	Journal Article
ISSN	1520-5207
ISSN (online)	1520-5207
DOI	10.1021/acs.jpcb.1c10928
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article: Atomistic Understanding of Ion Exchange Strengthening of Boroaluminosilicate Glasses: Insights from Molecular Dynamics Simulations and QSPR Analysis

Kuo, Po-Hsuen / Du, Jincheng

Journal of physical chemistry. 2022 Feb. 24, v. 126, no. 9

2022

Abstract	Ion exchange (IOX) is an effective and widely used method to enhance mechanical properties of various glass products ranging from the touch screen of consumer electronics to window shields of airplanes and spacecrafts. IOX or chemical strengthening is achieved through the creation of a compressive surface layer on the glass product. Although widely studied experimentally, the fundamental understanding of the IOX strengthening process is still limited. In this work, we have applied large-scale atomistic simulations to understand IOX-induced mechanical property changes and their relation to the glass composition and structural characteristics. Two series of borosilicate glasses are studied to elucidate the composition effect, with boron oxide for silica and alumina for silica substitutions, respectively, on the mechanical properties of different levels of K⁺ to Na⁺ ion exchanges by using molecular dynamics (MD) simulations with a set of recently developed effective partial charge potentials. The linear network dilation coefficient (LNDC), a common measure of IOX behaviors, was calculated for each of the glass compositions. Quantitative structural property relationship (QSPR) analysis based on the MD-generated structural features was used to establish the structure–property correlations of mechanical and other properties. The results show strong composition dependence of the LNDC, hence the suitability of IOX strengthening. This behavior is discussed based on glass structure features of the glasses. It was found that glass compositions with a higher amount of mixed glass formers, higher network connectivity, and less complex components tend to show higher calculated LNDC and higher surface compressive stress. MD simulations, in combination with QSPR analysis, can thus provide atomistic insights into how the glass composition and structural characteristics affect IOX behaviors.
Keywords	aluminum oxide ; boron ; electronics ; glass ; ion exchange ; mechanical properties ; molecular dynamics ; silica
Language	English
Dates of publication	2022-0224
Size	p. 2060-2072.
Publishing place	American Chemical Society
Document type	Article
ISSN	1520-5207
DOI	10.1021/acs.jpcb.1c10928
Database	NAL-Catalogue (AGRICOLA)

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Article: Lithium Ion Diffusion Mechanism and Associated Defect Behaviors in Crystalline Li₁₊ₓAlₓGe₂–ₓ(PO₄)₃ Solid-State Electrolytes

Kuo, Po Hsuen / Du, Jincheng

Journal of physical chemistry. 2019 Oct. 22, v. 123, no. 45

2019

Abstract: One of the key challenges of developing next-generation solid-state lithium ion batteries is to discover solid-state electrolytes (SSEs) with high lithium ion conductivity and interfacial stability. By using molecular dynamics (MD) simulations with ... ...

Abstract	One of the key challenges of developing next-generation solid-state lithium ion batteries is to discover solid-state electrolytes (SSEs) with high lithium ion conductivity and interfacial stability. By using molecular dynamics (MD) simulations with recently developed partial charge effective potentials, we have systematically investigated Li₁₊ₓAlₓGe₂–ₓ(PO₄)₃ crystalline SSEs to understand the effect of gradual Al³⁺/Ge⁴⁺ substitution on the defect behaviors and lithium ion transport mechanisms. Defect formation energies in simulation crystals were first calculated using the Mott–Littleton method. This was followed by extensive MD simulations of wide ranges of compositions and at various temperatures. Structural analysis shows that lithium ions occupy both the 36f and M₂ interstitial sites, which are formed as a result of Al³⁺ to Ge⁴⁺ substitution. Lithium ion diffusion through these interstitial sites is the main diffusion path that results in high lithium ion conductivity in the lithium aluminum germanium phosphate (LAGP) system. Diffusion activation energy barriers were obtained from diffusion coefficients at different temperatures, and a minimum close to x = 0.5 substitution was observed, which is in good agreement with experimental results. Our simulation results reveal that the 36f sites play an essential role in decreasing diffusion energy barriers. Through the analysis of the trajectories of lithium ion diffusion and related structural evolution, we proposed a model for lithium diffusion that links the structural and energetic aspects of Li⁺ migration in the LAGP crystals. The results show that MD simulations, with both static and dynamic analysis, can be an effective tool to explore and design novel SSEs with high ionic conductivity.
Keywords	activation energy ; aluminum ; crystals ; diffusivity ; energy ; germanium ; ions ; lithium ; lithium batteries ; models ; molecular dynamics ; phosphates ; temperature
Language	English
Dates of publication	2019-1022
Size	p. 27385-27398.
Publishing place	American Chemical Society
Document type	Article
ISSN	1932-7455
DOI	10.1021/acs.jpcc.9b08390
Database	NAL-Catalogue (AGRICOLA)

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Article ; Online: Bioactive glass coatings on metallic implants for biomedical applications.

Oliver, Joy-Anne N / Su, Yingchao / Lu, Xiaonan / Kuo, Po-Hsuen / Du, Jincheng / Zhu, Donghui

Bioactive materials

2019 Volume 4, Page(s) 261–270

Abstract: Metallic implant materials possess adequate mechanical properties such as strength, elastic modulus, and ductility for long term support and ... ...

Abstract	Metallic implant materials possess adequate mechanical properties such as strength, elastic modulus, and ductility for long term support and stability
Language	English
Publishing date	2019-10-05
Publishing country	China
Document type	Journal Article ; Review
ISSN	2452-199X
ISSN (online)	2452-199X
DOI	10.1016/j.bioactmat.2019.09.002
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article ; Online: B

Ren, Mengguo / Lu, Xiaonan / Deng, Lu / Kuo, Po-Hsuen / Du, Jincheng

Physical chemistry chemical physics : PCCP

2018 Volume 20, Issue 20, Page(s) 14090–14104

Abstract: The effect of B2O3/SiO2 substitution in SrO-containing 55S4.3 bioactive glasses on glass structure and properties, such as ionic diffusion and glass transition temperature, was investigated by combining experiments and molecular dynamics simulations with ...

Abstract	The effect of B2O3/SiO2 substitution in SrO-containing 55S4.3 bioactive glasses on glass structure and properties, such as ionic diffusion and glass transition temperature, was investigated by combining experiments and molecular dynamics simulations with newly developed potentials. Both short-range (such as bond length and bond angle) and medium-range (such as polyhedral connection and ring size distribution) structures were determined as a function of glass composition. The simulation results were used to explain the experimental results for glass properties such as glass transition temperature and bioactivity. The fraction of bridging oxygen increased linearly with increasing B2O3 content, resulting in an increase in overall glass network connectivity. Ion diffusion behavior was found to be sensitive to changes in glass composition and the trend of the change with the level of substitution is also temperature dependent. The differential scanning calorimetry (DSC) results show a decrease in glass transition temperature (Tg) with increasing B2O3 content. This is explained by the increase in ion diffusion coefficient and decrease in ion diffusion energy barrier in glass melts, as suggested by high-temperature range (above Tg) ion diffusion calculations as B2O3/SiO2 substitution increases. In the low-temperature range (below Tg), the Ea for modifier ions increased with B2O3/SiO2 substitution, which can be explained by the increase in glass network connectivity. Vibrational density of states (VDOS) were calculated and show spectral feature changes as a result of the substitution. The change in bioactivity with B2O3/SiO2 substitution is discussed with the change in pH value and release of boric acid into the solution.
Language	English
Publishing date	2018-05-23
Publishing country	England
Document type	Journal Article
ZDB-ID	1476244-4
ISSN	1463-9084 ; 1463-9076
ISSN (online)	1463-9084
ISSN	1463-9076
DOI	10.1039/c7cp08358k
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article ; Online: Mixed Network Former Effect on Structure, Physical Properties, and Bioactivity of 45S5 Bioactive Glasses: An Integrated Experimental and Molecular Dynamics Simulation Study.

Lu, Xiaonan / Deng, Lu / Huntley, Caitlin / Ren, Mengguo / Kuo, Po-Hsuen / Thomas, Ty / Chen, Jonathan / Du, Jincheng

The journal of physical chemistry. B

2018 Volume 122, Issue 9, Page(s) 2564–2577

Abstract: Boron-containing bioactive glasses display a strong potential in various biomedical applications lately due to their controllable dissolution rates. In this paper, we prepared a series of ... ...

Abstract	Boron-containing bioactive glasses display a strong potential in various biomedical applications lately due to their controllable dissolution rates. In this paper, we prepared a series of B
Language	English
Publishing date	2018--08
Publishing country	United States
Document type	Journal Article ; Research Support, U.S. Gov't, Non-P.H.S.
ISSN	1520-5207
ISSN (online)	1520-5207
DOI	10.1021/acs.jpcb.7b12127
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article ; Online: Atomistic Understanding of Ion Exchange Strengthening of Boroaluminosilicate Glasses: Insights from Molecular Dynamics Simulations and QSPR Analysis.

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Article: Atomistic Understanding of Ion Exchange Strengthening of Boroaluminosilicate Glasses: Insights from Molecular Dynamics Simulations and QSPR Analysis

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Article: Lithium Ion Diffusion Mechanism and Associated Defect Behaviors in Crystalline Li₁₊ₓAlₓGe₂–ₓ(PO₄)₃ Solid-State Electrolytes

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Article ; Online: Bioactive glass coatings on metallic implants for biomedical applications.

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Article ; Online: B

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Article ; Online: Mixed Network Former Effect on Structure, Physical Properties, and Bioactivity of 45S5 Bioactive Glasses: An Integrated Experimental and Molecular Dynamics Simulation Study.

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