Atomistic Investigation of Interfacial Interactions in Wood Coated with Layered Double Hydroxide-Induced Stearic Acid

Yuqi Feng; Denvid Lau

doi:10.1007/978-3-031-80748-0_59

Atomistic Investigation of Interfacial Interactions in Wood Coated with Layered Double Hydroxide-Induced Stearic Acid

^*Corresponding author for this work

Department of Architecture and Civil Engineering

Research output: Chapters, Conference Papers, Creative and Literary Works › RGC 32 - Refereed conference paper (with host publication) › peer-review

Abstract

Wood-based biomaterials are highly valued in green building practices due to their environmentally friendly nature. However, they are susceptible to mould contamination, which poses health risks, especially in warm, humid climates and poorly ventilated buildings. Leveraging the inherent antimicrobial properties of layered double hydroxides (LDHs) containing zinc and the hydrophobic characteristics of stearic acid (STA), this work employs molecular dynamics (MD) simulations to elucidate the interaction mechanisms in LDHs and STA-modified wood, aiming to mould prevention. The investigation reveals a strong affinity of LDHs to cellulose, facilitating the following adsorption of STA with low surface energy. Through electrostatic interactions, the polar carboxyl head group of STA adheres to the positively charged layer of LDHs, thereby exposing the alkyl chain and creating a hydrophobic surface. The MD simulation results confirm the feasibility of the proposed coating strategy for wood, offering valuable atomic-level insights to enhance wood materials’ anti-mould properties through surface modifications. © TheMinerals, Metals & Materials Society 2025.

Original language	English
Title of host publication	TMS 2025 154th Annual Meeting & Exhibition Supplemental Proceedings
Editors	The Minerals, Metals & Materials Society
Publisher	Springer, Cham
Pages	677-682
ISBN (Electronic)	9783031807480
ISBN (Print)	9783031807473, 9783031807503
DOIs	https://doi.org/10.1007/978-3-031-80748-0_59
Publication status	Published - 2025
Event	154th Annual Meeting and Exhibition of The Minerals, Metals and Materials Society (TMS 2025) - Las Vegas, United States Duration: 23 Mar 2025 → 27 Mar 2025

Publication series

Name	Minerals, Metals and Materials Series
ISSN (Print)	2367-1181
ISSN (Electronic)	2367-1696

Conference

Conference	154th Annual Meeting and Exhibition of The Minerals, Metals and Materials Society (TMS 2025)
Abbreviated title	TMS2025
Country/Territory	United States
City	Las Vegas
Period	23/03/25 → 27/03/25

Funding

The work described in this paper was supported by a grant from the Research Grants Council (RGC) of the Hong Kong Special Administrative Region, China (Project No. CityU R1018–22).

Research Keywords

Hydrophobic
Layered double hydroxides
Molecular dynamics
Wood fiber

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1007/978-3-031-80748-0_59

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Feng, Y., & Lau, D. (2025). Atomistic Investigation of Interfacial Interactions in Wood Coated with Layered Double Hydroxide-Induced Stearic Acid. In The Minerals, Metals & Materials Society (Ed.), TMS 2025 154th Annual Meeting & Exhibition Supplemental Proceedings (pp. 677-682). (Minerals, Metals and Materials Series). Springer, Cham. https://doi.org/10.1007/978-3-031-80748-0_59

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title = "Atomistic Investigation of Interfacial Interactions in Wood Coated with Layered Double Hydroxide-Induced Stearic Acid",

abstract = "Wood-based biomaterials are highly valued in green building practices due to their environmentally friendly nature. However, they are susceptible to mould contamination, which poses health risks, especially in warm, humid climates and poorly ventilated buildings. Leveraging the inherent antimicrobial properties of layered double hydroxides (LDHs) containing zinc and the hydrophobic characteristics of stearic acid (STA), this work employs molecular dynamics (MD) simulations to elucidate the interaction mechanisms in LDHs and STA-modified wood, aiming to mould prevention. The investigation reveals a strong affinity of LDHs to cellulose, facilitating the following adsorption of STA with low surface energy. Through electrostatic interactions, the polar carboxyl head group of STA adheres to the positively charged layer of LDHs, thereby exposing the alkyl chain and creating a hydrophobic surface. The MD simulation results confirm the feasibility of the proposed coating strategy for wood, offering valuable atomic-level insights to enhance wood materials{\textquoteright} anti-mould properties through surface modifications. {\textcopyright} TheMinerals, Metals & Materials Society 2025.",

keywords = "Hydrophobic, Layered double hydroxides, Molecular dynamics, Wood fiber",

author = "Yuqi Feng and Denvid Lau",

year = "2025",

doi = "10.1007/978-3-031-80748-0_59",

language = "English",

isbn = "9783031807473",

series = "Minerals, Metals and Materials Series",

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pages = "677--682",

editor = "{The Minerals, Metals & Materials Society}",

booktitle = "TMS 2025 154th Annual Meeting & Exhibition Supplemental Proceedings",

note = "154th Annual Meeting and Exhibition of The Minerals, Metals and Materials Society (TMS 2025), TMS2025 ; Conference date: 23-03-2025 Through 27-03-2025",

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Feng, Y & Lau, D 2025, Atomistic Investigation of Interfacial Interactions in Wood Coated with Layered Double Hydroxide-Induced Stearic Acid. in The Minerals, Metals & Materials Society (ed.), TMS 2025 154th Annual Meeting & Exhibition Supplemental Proceedings. Minerals, Metals and Materials Series, Springer, Cham, pp. 677-682, 154th Annual Meeting and Exhibition of The Minerals, Metals and Materials Society (TMS 2025), Las Vegas, Nevada, United States, 23/03/25. https://doi.org/10.1007/978-3-031-80748-0_59

Atomistic Investigation of Interfacial Interactions in Wood Coated with Layered Double Hydroxide-Induced Stearic Acid. / Feng, Yuqi ; Lau, Denvid.
TMS 2025 154th Annual Meeting & Exhibition Supplemental Proceedings. ed. / The Minerals, Metals & Materials Society. Springer, Cham, 2025. p. 677-682 (Minerals, Metals and Materials Series).

Research output: Chapters, Conference Papers, Creative and Literary Works › RGC 32 - Refereed conference paper (with host publication) › peer-review

TY - GEN

T1 - Atomistic Investigation of Interfacial Interactions in Wood Coated with Layered Double Hydroxide-Induced Stearic Acid

AU - Feng, Yuqi

AU - Lau, Denvid

PY - 2025

Y1 - 2025

N2 - Wood-based biomaterials are highly valued in green building practices due to their environmentally friendly nature. However, they are susceptible to mould contamination, which poses health risks, especially in warm, humid climates and poorly ventilated buildings. Leveraging the inherent antimicrobial properties of layered double hydroxides (LDHs) containing zinc and the hydrophobic characteristics of stearic acid (STA), this work employs molecular dynamics (MD) simulations to elucidate the interaction mechanisms in LDHs and STA-modified wood, aiming to mould prevention. The investigation reveals a strong affinity of LDHs to cellulose, facilitating the following adsorption of STA with low surface energy. Through electrostatic interactions, the polar carboxyl head group of STA adheres to the positively charged layer of LDHs, thereby exposing the alkyl chain and creating a hydrophobic surface. The MD simulation results confirm the feasibility of the proposed coating strategy for wood, offering valuable atomic-level insights to enhance wood materials’ anti-mould properties through surface modifications. © TheMinerals, Metals & Materials Society 2025.

AB - Wood-based biomaterials are highly valued in green building practices due to their environmentally friendly nature. However, they are susceptible to mould contamination, which poses health risks, especially in warm, humid climates and poorly ventilated buildings. Leveraging the inherent antimicrobial properties of layered double hydroxides (LDHs) containing zinc and the hydrophobic characteristics of stearic acid (STA), this work employs molecular dynamics (MD) simulations to elucidate the interaction mechanisms in LDHs and STA-modified wood, aiming to mould prevention. The investigation reveals a strong affinity of LDHs to cellulose, facilitating the following adsorption of STA with low surface energy. Through electrostatic interactions, the polar carboxyl head group of STA adheres to the positively charged layer of LDHs, thereby exposing the alkyl chain and creating a hydrophobic surface. The MD simulation results confirm the feasibility of the proposed coating strategy for wood, offering valuable atomic-level insights to enhance wood materials’ anti-mould properties through surface modifications. © TheMinerals, Metals & Materials Society 2025.

KW - Hydrophobic

KW - Layered double hydroxides

KW - Molecular dynamics

KW - Wood fiber

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U2 - 10.1007/978-3-031-80748-0_59

DO - 10.1007/978-3-031-80748-0_59

M3 - RGC 32 - Refereed conference paper (with host publication)

SN - 9783031807473

SN - 9783031807503

T3 - Minerals, Metals and Materials Series

SP - 677

EP - 682

BT - TMS 2025 154th Annual Meeting & Exhibition Supplemental Proceedings

A2 - The Minerals, Metals & Materials Society,

PB - Springer, Cham

T2 - 154th Annual Meeting and Exhibition of The Minerals, Metals and Materials Society (TMS 2025)

Y2 - 23 March 2025 through 27 March 2025

ER -

Feng Y , Lau D. Atomistic Investigation of Interfacial Interactions in Wood Coated with Layered Double Hydroxide-Induced Stearic Acid. In The Minerals, Metals & Materials Society, editor, TMS 2025 154th Annual Meeting & Exhibition Supplemental Proceedings. Springer, Cham. 2025. p. 677-682. (Minerals, Metals and Materials Series). Epub 2025 Mar 3. doi: 10.1007/978-3-031-80748-0_59

Atomistic Investigation of Interfacial Interactions in Wood Coated with Layered Double Hydroxide-Induced Stearic Acid

Abstract

Publication series

Conference

Funding

Research Keywords

UN SDGs

Access Output

Other Access Options

Permanent Link

Other Files and Links

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RIF: A Study of Energy Harvesting and Fire Hazards Associated with Double-Skin Green Façades of Tall Green Buildings

Cite this

Atomistic Investigation of Interfacial Interactions in Wood Coated with Layered Double Hydroxide-Induced Stearic Acid

Abstract

Publication series

Conference

Funding

Research Keywords

UN SDGs

Access Output

Other Access Options

Permanent Link

Other Files and Links

Fingerprint

Projects

RIF: A Study of Energy Harvesting and Fire Hazards Associated with Double-Skin Green Façades of Tall Green Buildings

Cite this