Modified Lucas-Washburn function of capillary transport in the calcium silicate hydrate gel pore: A coarse-grained molecular dynamics study

Hou, Dongshuai; Zhang, Wei; Sun, Ming; Wang, Pan; Wang, Muhan; Zhang, Jinrui; Li, Zongjin

doi:10.1016/j.cemconres.2020.106166

Cited by 126 publications

(35 citation statements)

References 60 publications

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“…Although the experimental methods provided insights into the bond strength between the microcapsule healing agent and the surface of the cementitious matrix, the results still faced the challenge that the investigation was only conducted on the macroscale, where the underlying mechanism on a molecular level was still constrained. Therefore, molecular dynamics (MD) simulation technology, which has been applied in the characterisation of the microstructure and microscale properties of cement-based materials, could offer an opportunity to study the binding behaviour of epoxy resin and cementitious materials [ 13 , 14 ].…”

Section: Introductionmentioning

confidence: 99%

Interfacial Binding Energy between Calcium-Silicate-Hydrates and Epoxy Resin: A Molecular Dynamics Study

et al. 2021

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Microcapsules encapsulated within epoxy as a curing agent have been successfully applied in self-healing materials, in which the healing performance significantly depends on the binding behaviour of the epoxy curing agent with the cement matrix. In this paper, the binding energy was investigated by molecular dynamics simulation, which could overcome the shortcomings of traditional microscopic experimental methods. In addition to the construction of different molecular models of epoxy, curing agents, and dilutants, seven models were established to investigate the effects of chain length, curing agent, and epoxy resin chain direction on the interfacial binding energy. The results showed that an increase of chain length exhibited had limited effect on the binding energy, while the curing agent and the direction of the epoxy significantly affected the interfacial binding energy. Among different factors, the curing agent tetrethylenepentamine exhibited the highest value of interfacial binding energy by an increment of 31.03 kcal/mol, indicating a better binding ability of the microcapsule core and the cement matrix. This study provides a microscopic insight into the interface behaviour between the microcapsule core and the cement matrix.

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Section: Introductionmentioning

confidence: 99%

Interfacial Binding Energy between Calcium-Silicate-Hydrates and Epoxy Resin: A Molecular Dynamics Study

et al. 2021

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“…The length and time scale of MD simulations are their most significant barrier that limits MD application. The coarse-grained method can improve the simulation scale to mesoscale and catch the nanoscale behavior simultaneously by simplifying some unnecessary details of MD simulations 40 . We conducted a series of CG simulations with some of our previous analysis.…”

Section: Resultsmentioning

confidence: 99%

Molecular insight into COF monolayers for urea sorption in artificial kidneys

Jahromi

Khedri

Ghasemi

et al. 2021

Sci Rep

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Urea removal from an aqueous solution is considered a challenge in the biological process. The state of complete kidney destruction is known as an end-stage renal disease (ESRD). Kidney transplant and hemodialysis are the most common methods for confronting ESRD. More recently, wearable artificial kidney (WAK) devices have shown a significant improvement in urea removal performance. However, low efficiency in physical adsorbents is a barrier in developing them. For the first time, the urea adsorption capacity of five types of last-generation covalent organic framework (COF) nanosheets (NSs) was investigated in this study by applying molecular dynamics (MD) simulation tools. To this end, different analyses have been performed to evaluate the performance of each nanoparticle. The MD all-atom (AA) results demonstrated that all introduced COF NSs had urea removal capacity. Among the five NSs, TPA-COF was shown to have the best outcomes. Moreover, coarse-grained (CG) and density functional theory (DFT) simulations were conducted, and the results show that the TPA-COF nanoparticle modified with –OH functional group has even better properties for urea adsorption. The present molecular study sheds new light on COF NSs as an adsorbent for urea removal.

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“…In a national research project started in 2009 in China, "Basic study on environmentally friendly contemporary concrete", the load-carrying capability-durability unified service life design theory was first proposed to develop a new and scientific design philosophy where the safety, durability, serviceability, and sustainability of concrete structures can be considered in a unified way [124]. The new theory must resolve two fundamental issues that the current codes and standards do not address.…”

Section: Unified Strength-durability Design Theorymentioning

confidence: 99%

“…Take an example of the volume elements of cement-based materials as shown in Fig. 16 [124]: these elements bear a mechanical load in the cement pore solution environment. Based on the thermodynamics and virtue energy calculation, the chemical reactions happening in the pore solutions can be converted into strain or stress.…”

Section: Unified Strength-durability Design Theorymentioning

confidence: 99%

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Materials-oriented integrated design and construction of structures in civil engineering—A review

Ming¹,

Huang²,

Li³

2022

Front. Struct. Civ. Eng.

Self Cite

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Design is a goal-oriented planning activity for creating products, processes, and systems with desired functions through specifications. It is a decision-making exploration: the design outcome may vary greatly depending on the designer’s knowledge and philosophy. Integrated design is one type of design philosophy that takes an interdisciplinary and holistic approach. In civil engineering, structural design is such an activity for creating buildings and infrastructures. Recently, structural design in many countries has emphasized a performance-based philosophy that simultaneously considers a structure’s safety, durability, serviceability, and sustainability. Consequently, integrated design in civil engineering has become more popular, useful, and important. Material-oriented integrated design and construction of structures (MIDCS) combine materials engineering and structural engineering in the design stage: it fully utilizes the strengths of materials by selecting the most suitable structural forms and construction methodologies. This paper will explore real-world examples of MIDCS, including the realization of MIDCS in timber seismic-resistant structures, masonry arch structures, long-span steel bridges, prefabricated/on-site extruded light-weight steel structures, fiber-reinforced cementitious composites structures, and fiber-reinforced polymer bridge decks. Additionally, advanced material design methods such as bioinspired design and structure construction technology of additive manufacturing are briefly reviewed and discussed to demonstrate how MIDCS can combine materials and structures. A unified strength-durability design theory is also introduced, which is a human-centric, interdisciplinary, and holistic approach to the description and development of any civil infrastructure and includes all processes directly involved in the life cycle of the infrastructure. Finally, this paper lays out future research directions for further development in the field.

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Modified Lucas-Washburn function of capillary transport in the calcium silicate hydrate gel pore: A coarse-grained molecular dynamics study

Cited by 126 publications

References 60 publications

Interfacial Binding Energy between Calcium-Silicate-Hydrates and Epoxy Resin: A Molecular Dynamics Study

Interfacial Binding Energy between Calcium-Silicate-Hydrates and Epoxy Resin: A Molecular Dynamics Study

Molecular insight into COF monolayers for urea sorption in artificial kidneys

Materials-oriented integrated design and construction of structures in civil engineering—A review

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