Cellulose nanofiber (CNF) and CNF micro-fibrils (CNF-MFs) are computationally modeled by molecular dynamics with united atom (UA) methodology of polymers. Structural stability and mechanical properties of these materi...Cellulose nanofiber (CNF) and CNF micro-fibrils (CNF-MFs) are computationally modeled by molecular dynamics with united atom (UA) methodology of polymers. Structural stability and mechanical properties of these materials are focused on. Diffusion coefficient decreases with increase of the number of shells in CNF-MF. The structure of CNF-MFs with crystalline alignment is totally stabilized with twist which is an accumulation of torsion angles at Glycosidic bonds between monomers inside CNFs. Unique fiber drawing simulation, where a single CNF fiber is taken out of CNF-MF structure, is first conducted. The CNF fiber which is drawn out stretches up to relatively large strain, with linear increase of tensile stress. The computation results show that, the larger the number of shell structure of CNF-MF is, the larger the stretch and the stress of drawn fibers are.展开更多
In this paper, molecular dynamics (MD) simulations of nano-sized wiredrawing are performed. The wiredrawing is a traditional plastic working method, but there has not been any insight to develop it in a nano-sized sca...In this paper, molecular dynamics (MD) simulations of nano-sized wiredrawing are performed. The wiredrawing is a traditional plastic working method, but there has not been any insight to develop it in a nano-sized scale. Therefore, to materialize the concept of the nano-sized wiredrawing, a numerical modelling is pursued at first in this paper, and the interatomic potential, a crystalline orientation, the drawing condition realized by a die geometry are thoroughly investigated. In particular, to reduce the friction between a wire and a die, a simple friction model for the MD analysis is newly proposed, where the interatomic interaction is adequately modified by a single factor ω. Then, the fruitful results are obtained by using ω = 0.1. We checked the availability of such nano-sized MD simulation by constructing a two-dimensional wiredrawing model, at first. The analysis of atomic stress during drawing is also assessed. It is useful to use invariant of the atomic stress tensor, such as hydrostatic stress (average stress, σm) or von Mises equivalent stress (σeq). The former is related to the phase transformation from the body-centered-cubic (bcc) structure to the face-centered-cubic (fcc) one, which is found in the present MD simulation. It is observed that an initial α-iron crystal with bcc structure changes partially into the fcc phase. It is recognized that the phase transformation is caused by the positive hydrostatic stress values, which is occurring especially inside the die region. We observed that a lot of dislocation core structures occur in wiredrawing process and their existence and evolution are well related to the equivalent stress values.展开更多
文摘Cellulose nanofiber (CNF) and CNF micro-fibrils (CNF-MFs) are computationally modeled by molecular dynamics with united atom (UA) methodology of polymers. Structural stability and mechanical properties of these materials are focused on. Diffusion coefficient decreases with increase of the number of shells in CNF-MF. The structure of CNF-MFs with crystalline alignment is totally stabilized with twist which is an accumulation of torsion angles at Glycosidic bonds between monomers inside CNFs. Unique fiber drawing simulation, where a single CNF fiber is taken out of CNF-MF structure, is first conducted. The CNF fiber which is drawn out stretches up to relatively large strain, with linear increase of tensile stress. The computation results show that, the larger the number of shell structure of CNF-MF is, the larger the stretch and the stress of drawn fibers are.
文摘In this paper, molecular dynamics (MD) simulations of nano-sized wiredrawing are performed. The wiredrawing is a traditional plastic working method, but there has not been any insight to develop it in a nano-sized scale. Therefore, to materialize the concept of the nano-sized wiredrawing, a numerical modelling is pursued at first in this paper, and the interatomic potential, a crystalline orientation, the drawing condition realized by a die geometry are thoroughly investigated. In particular, to reduce the friction between a wire and a die, a simple friction model for the MD analysis is newly proposed, where the interatomic interaction is adequately modified by a single factor ω. Then, the fruitful results are obtained by using ω = 0.1. We checked the availability of such nano-sized MD simulation by constructing a two-dimensional wiredrawing model, at first. The analysis of atomic stress during drawing is also assessed. It is useful to use invariant of the atomic stress tensor, such as hydrostatic stress (average stress, σm) or von Mises equivalent stress (σeq). The former is related to the phase transformation from the body-centered-cubic (bcc) structure to the face-centered-cubic (fcc) one, which is found in the present MD simulation. It is observed that an initial α-iron crystal with bcc structure changes partially into the fcc phase. It is recognized that the phase transformation is caused by the positive hydrostatic stress values, which is occurring especially inside the die region. We observed that a lot of dislocation core structures occur in wiredrawing process and their existence and evolution are well related to the equivalent stress values.
