Heping Zheng

Qingdao University of Technology

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Dongshuai Hou

Qingdao University of Technology

Yuying Duan

Qingdao University of Technology

Pan Wang

Qingdao University of Technology

Bo Pang

Stockholm University

Muhan Wang

Qingdao University of Technology

Zuquan Jin

Qingdao University of Technology

Xiaomei Wan

Qingdao University of Technology

Shaochun Li

Qingdao University of Technology

Bing Yin

Qingdao University of Technology

Mengmeng Li

Chinese Academy of Sciences

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Qingdao University of Technology

Qingdao University of Science and Technology

Chinese Academy of Sciences

Southeast University

Qingdao Center of Resource Chemistry and New Materials

University of Chinese Academy of Sciences

Wuhan University of Technology

Tianjin University

Shandong University

Shenzhen University

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Migration of nitrite corrosion inhibitor in calcium silicate hydrate nanopore: A molecular dynamics simulation study

Frontiers in Materials (2022)

Xiaoxia Hu Heping Zheng Rui Tao Pan Wang

Nitrite is an effective corrosion inhibitor that can inhibit the corrosion of steel reinforcement and extend the service life of reinforced concrete. The transport speed of nitrite in the cement micro-porous channels determines the anti-corrosion effect of reinforcing steel. In this paper, the transport behavior of three nitrite corrosion inhibitors, namely LiNO 2 , Ca(NO 2 ) 2 , and NaNO 2 , in cement micro-porous channels is investigated based on molecular dynamics simulations and finds that NO 2 − in LiNO 2 has the fastest transport speed in the channels. The ions’ local structure and dynamic behavior of ions analysis reveal that ion clusters and pores adsorption determine the speed of ion transport. Compared with the other two nitrites, the Li ions have the weakest ability to capture NO 2 − and form the most unstable clusters (NO 2 − -Li-water) in the LiNO 2 solution. Meanwhile, the coordination numbers results indicate that water in LiNO 2 provides the most potent driving force. These phenomena reasonably explain the fastest transport speed of NO 2 − through the pores in LiNO 2 solution. The transport behavior of corrosion inhibitors in the micro-porous channels is thoroughly decoded at the atomic level, which is instrumental in solving the problem of the optimal corrosion inhibitor selecting for the design of highly durable concrete.

Calcium silicate hydrate

Corrosion inhibitor

Water Transport

10.3389/fmats.2022.965772

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Citations (2)

Adhesion Performance of Ettringite at the Interface with Silane and GO/Silane: Insights into Molecular Dynamics Simulations

ACS Omega (2023)

Shaochun Li Yuying Duan Heping Zheng Dongshuai Hou Shiyu Sui

The application of silane in sulfoaluminate cement repair materials can improve its waterproof, permeability, freeze-thaw, and other properties, but it would reduce the mechanical properties of sulfoaluminate cement-based materials, making it unable to better meet the engineering requirements and durability indices. The modification of silane with graphene oxide (GO) can effectively address this issue. However, the failure mechanism of the interface between silane and sulfoaluminate cement-based materials and the modification mechanism of GO remain unclear. In this paper, the interface-bonding mechanical models of isobutyltriethoxysilane (IBTS)/ettringite and GO-IBTS/ettringite are established by molecular dynamics method to study the source of interface-bonding properties of IBTS, GO-IBTS, and ettringite, as well as the failure mechanism of interface bonding, to reveal the mechanism of GO-modifying IBTS to improve the interface-bonding properties of IBTS and ettringite. This study finds that the bonding properties of the IBTS, GO-IBTS, and ettringite interface are derived from the amphiphilic nature of IBTS, which can only produce unilateral bonding with ettringite, thus becoming a weak link in interface dissociation. The double-sided nature of GO functional groups enables GO-IBTS to interact well with bilateral ettringite, thus enhancing the interface-bonding properties.

Ettringite

10.1021/acsomega.2c08123

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Citations (9)

Molecular-scale insights into the leaching of Ca ions and carbonate deposition behavior in CSH under carbonation

Journal of Building Engineering (2024)

Heping Zheng Yuying Duan Xinghai Lu Mengmeng Li Jizhou Chen

Deposition

10.1016/j.jobe.2024.111358

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Citations (1)

Mechanical properties and microstructure of waterborne polyurethane-modified cement composites as concrete repair mortar

Journal of Building Engineering (2024)

Heping Zheng Bo Pang Zuquan Jin Shuhua Liu Yunsheng Zhang

Brittleness

Cementitious

10.1016/j.jobe.2023.108394

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Citations (34)

Research on the durability of composite epoxy resin modified repair mortars based on water-oil gradient phase change: From macroscopic to nanoscopic scales

Construction and Building Materials (2024)

Heping Zheng Yuying Duan Bo Pang Meng Wang Pan Wang

10.1016/j.conbuildmat.2024.139325

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Citations (1)

Comparative Study of the Performance of Underwater Concrete between Anionic and Nonionic Anti-Washout Admixtures

Buildings (2024)

Xiaoyun Song Heping Zheng Lei Xu Tingting Xu Qiuyu Li

An investigation was carried out to study the influence of two types of anti-washout admixtures (AWAs) on the performance of underwater concrete, specifically, workability and washout resistance. The tested AWAs were hydroxypropyl methylcellulose (HPMC) and polyacrylamide (PAM) as nonionic AWAs and carboxymethyl starch (CMS) and polyanionic cellulose (PAC) as anionic AWAs. Rheological properties (slump and slump flow), washout resistance, and compressive strength were measured to evaluate the properties of the fresh and hardened concrete. The results indicate that anionic AWAs are more effective at improving workability and strength than nonionic AWAs in anti-washout underwater concrete. When the nonionic AWA dosage exceeded 0.3% (W/C = 0.45), the fluidity and air content were negatively impacted. Additionally, nonionic AWAs more readily alter the morphological structure of cement paste, affecting cement particle hydration and underwater concrete properties. Regarding the mechanical properties, compared with those of concrete without AWAs and with nonionic AWAs, the 28-day compressive strength of concrete with anionic AWAs reached 37 MPa, an increase of 151% and 131%, respectively. Compared with nonionic AWAs, concrete with anionic AWAs is more stable.

Washout

10.3390/buildings14030817

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Citations (2)

Molecular Insight in the Wetting Behavior of Nanoscale Water Droplet on Csh Surface: Effects of Ca/Si Ratio

SSRN Electronic Journal (2021)

Dongshuai Hou Heping Zheng Pan Wang Xiaomei Wan Muhan Wang

The distribution state and wettability of water molecules on the CSH surface closely affect the transport behavior of water on CSH gel pores, thus affecting the durability of concrete. To understand the wetting behavior of water droplets on the CSH gel interface with different Ca/Si ratios, this paper focuses on the local structure, ionic bonds, hydrogen bonds, orientation characteristics and dynamic properties of water molecules on the CSH interface based on molecular dynamics simulation. At molecular level, the water droplets have a larger contact angle at the CSH surface with a low Ca/Si ratio because the CSH with a low Ca/Si ratio has a dense structure and makes it difficult for water molecules to penetrate into the silicate chain. Analysis reveals that the dense silicate chains tend to absorb and restrict water molecules in the form of static electricity. The orientation distribution of water molecules at different positions on the CSH interface reveals the driving force of wetting behavior. The results of dynamic properties analysis show that CSH with high Ca/Si ratio has better wettability to water droplet.

10.2139/ssrn.3975240

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Citations (0)

Unveiling the dissolution mechanism of calcium ions from CSH substrates in Na2SO4 solution: Effects of Ca/Si ratio

Applied Surface Science (2024)

Heping Zheng Yuying Duan Mengmeng Li Pan Wang Bo Pang

10.1016/j.apsusc.2024.161443

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Citations (3)

Inner superhydrophobic materials based on waste fly ash: Microstructural morphology of microetching effects

Composites Part B Engineering (2023)

Bo Pang Heping Zheng Zuquan Jin Dongshuai Hou Yunsheng Zhang