Molecular dynamics studies of interaction between hydrogenand carbon nano-carriers

Wang, Yun-Che,Wu, Chun-Yi,Chen, Chi,Yang, Ding-Shen Techno-Press 2014 Coupled systems mechanics Vol.3 No.4

In this work, quantum molecular dynamics simulations (QMD) are preformed to study the hydrogen molecules in three types of carbon nanostructures, $C_{60}$ fullerene, (5,5) and (9,0) carbon nanotubes and graphene layers. Interactions between hydrogen and the nanostructures is of importance to understand hydrogen storage for the development of hydrogen economy. The QMD method overcomes the difficulties with empirical interatomic potentials to model the interaction among hydrogen and carbon atoms in the confined geometry. In QMD, the interatomic forces are calculated by solving the Schrodinger's equation with the density functional theory (DFT) formulation, and the positions of the atomic nucleus are calculated with the Newton's second law in accordance with the Born-Oppenheimer approximation. It is found that the number of hydrogen atoms that is less than 58 can be stored in the $C_{60}$ fullerene. With larger carbon fullerenes, more hydrogen may be stored. For hydrogen molecules passing though the fullerene, a particular orientation is required to obtain least energy barrier. For carbon nanotubes and graphene, adsorption may adhere hydrogen atoms to carbon atoms. In addition, hydrogen molecules can also be stored inside the nanotubes or between the adjacent layers in graphite, multi-layer graphene.

Effects of thickness variations on the thermal elastoplastic behavior of annular discs

Wang, Yun-Che,Alexandrov, Sergei,Jeng, Yeau-Ren Techno-Press 2013 Structural Engineering and Mechanics, An Int'l Jou Vol.47 No.6

Metallic annular discs with their outer boundary fully constrained are studied with newly derived semi-analytical solutions for the effects of thickness variations under thermal loading and unloading. The plane stress and axisymmetric assumptions were adopted, and the thickness of the disk depends on the radius hyperbolically with an exponent n. Furthermore, it is assumed that the stress state is two dimensional and temperature is uniform in the domain. The solutions include the elastic, elastic-plastic and plastic-collapse behavior, depending on the values of temperature. The von Mises type yield criterion is adopted in this work. The material properties, Young's modulus, yield stress and thermal expansion coefficient, are assumed temperature dependent, while the Poisson's ratio is assumed to be temperature independent. It is found that for any n values, if the normalized hole radius a greater than 0.6, the normalized temperature difference between the elastically reversible temperature and plastic collapse temperature is a monotonically decreasing function of inner radius. For small holes, the n values have strong effects on the normalized temperature difference. Furthermore, it is shown that thickness variations may have stronger effects on the strain distributions when temperature-dependent material properties are considered.

Stress analysis of a two-phase composite having a negative-stiffness inclusion in two dimensions

Wang, Yun-Che,Ko, Chi-Ching Techno-Press 2009 Interaction and multiscale mechanics Vol.2 No.3

Recent development in composites containing phase-transforming particles, such as vanadium dioxide or barium titanate, reveals the overall stiffness and viscoelastic damping of the composites may be unbounded (Lakes et al. 2001, Jaglinski et al. 2007). Negative stiffness is induced from phase transformation predicted by the Landau phase transformation theory. Although this unbounded phenomenon is theoretically supported with the composite homogenization theory, detailed stress analyses of the composites are still lacking. In this work, we analyze the stress distribution of the Hashin-Shtrikman (HS) composite and its two-dimensional variant, namely a circular inclusion in a square plate, under the assumption that the Young's modulus of the inclusion is negative. Assumption of negative stiffness is a priori in the present analysis. For stress analysis, a closed form solution for the HS model and finite element solutions for the 2D composite are presented. A static loading condition is adopted to estimate the effective modulus of the composites by the ratio of stress to average strain on the loading edges. It is found that the interfacial stresses between the circular inclusion and matrix increase dramatically when the negative stiffness is so tuned that overall stiffness is unbounded. Furthermore, it is found that stress distributions in the inclusion are not uniform, contrary to Eshelby's theorem, which states, for two-phase, infinite composites, the inclusion's stress distribution is uniform when the shape of the inclusion has higher symmetry than an ellipse. The stability of the composites is discussed from the viewpoint of deterioration of perfect interface conditions due to excessive interfacial stresses.

Effects of thickness variations on the thermal elastoplastic behavior of annular discs

Yun-Che Wang,Sergei Alexandrov,Yeau-Ren Jeng 국제구조공학회 2013 Structural Engineering and Mechanics, An Int'l Jou Vol.47 No.6

Metallic annular discs with their outer boundary fully constrained are studied with newly derived semi-analytical solutions for the effects of thickness variations under thermal loading and unloading. The plane stress and axisymmetric assumptions were adopted, and the thickness of the disk depends on the radius hyperbolically with an exponent n. Furthermore, it is assumed that the stress state is two dimensional and temperature is uniform in the domain. The solutions include the elastic, elastic-plastic and plasticcollapse behavior, depending on the values of temperature. The von Mises type yield criterion is adopted in this work. The material properties, Young’s modulus, yield stress and thermal expansion coefficient, are assumed temperature dependent, while the Poisson’s ratio is assumed to be temperature independent. It is found that for any n values, if the normalized hole radius a greater than 0.6, the normalized temperature difference between the elastically reversible temperature and plastic collapse temperature is a monotonically decreasing function of inner radius. For small holes, the n values have strong effects on the normalized temperature difference. Furthermore, it is shown that thickness variations may have stronger effects on the strain distributions when temperature-dependent material properties are considered.

Molecular dynamics studies of interaction between hydrogenand carbon nano-carriers

Wang, Yun-Che,Wu, Chun-Yi,Chen, Chi,Yang, Ding-Shen Techno-Press 2013 Interaction and multiscale mechanics Vol.6 No.3

In this work, quantum molecular dynamics simulations (QMD) are preformed to study the hydrogen molecules in three types of carbon nanostructures, $C_{60}$ fullerene, (5,5) and (9,0) carbon nanotubes and graphene layers. Interactions between hydrogen and the nanostructures is of importance to understand hydrogen storage for the development of hydrogen economy. The QMD method overcomes the difficulties with empirical interatomic potentials to model the interaction among hydrogen and carbon atoms in the confined geometry. In QMD, the interatomic forces are calculated by solving the Schrodinger's equation with the density functional theory (DFT) formulation, and the positions of the atomic nucleus are calculated with the Newton's second law in accordance with the Born-Oppenheimer approximation. It is found that the number of hydrogen atoms that is less than 58 can be stored in the $C_{60}$ fullerene. With larger carbon fullerenes, more hydrogen may be stored. For hydrogen molecules passing though the fullerene, a particular orientation is required to obtain least energy barrier. For carbon nanotubes and graphene, adsorption may adhere hydrogen atoms to carbon atoms. In addition, hydrogen molecules can also be stored inside the nanotubes or between the adjacent layers in graphite, multi-layer graphene.

Energy dissipation of steel-polymer composite beam-column connector

Yun-Che Wang,Chih-Chin Ko 국제구조공학회 2015 Steel and Composite Structures, An International J Vol.18 No.5

The connection between a column and a beam is of particular importance to ensure the safety of civil engineering structures, such as high-rise buildings and bridges. While the connector must bear sufficient force for load transmission, increase of its ductility, toughness and damping may greatly enhance the overall safety of the structures. In this work, a composite beam-column connector is proposed and analyzed with the finite element method, including effects of elasticity, linear viscoelasticity, plasticity, as well as geometric nonlinearity. The composite connector consists of three parts: (1) soft steel; (2) polymer; and (3) conventional steel to be connected to beam and column. It is found that even in the linear range, the energy dissipation capacity of the composite connector is largely enhanced by the polymer material. Since the soft steel exhibits low yield stress and high ductility, hence under large deformation the soft steel has the plastic deformation to give rise to unique energy dissipation. With suitable geometric design, the connector may be tuned to exhibit different strengths and energy dissipation capabilities for real-world applications.

Cross-Domain Authorization Management Model for Multi-Levels Hybrid Cloud Computing

Li Na,Dong Yun-Wei,Che Tian-Wei,Wang Chao,Gao Yang,ZhangYu-Chen 보안공학연구지원센터 2015 International Journal of Security and Its Applicat Vol.9 No.12

Aimed at the security problems of the cross-cloud, cross-level and cross-domain in multi-level hybrid cloud computing, the singleness of the role establishment method, the implicit promotion of privilege and the separation of duties conflict in the traditional cross-domain authorization management models, a new cross-domain authorization management model for multi-levels hybrid cloud computing is proposed based on a novel two-tier role architecture. The two-tier role architecture which is setted in the area of arrangement can better meet the practical needs of role establishment and management. Based on that, the proposed unidirectional role mapping for cross-domain authorization can avoid the role mapping rings. Besides, by introducing attribute and condition, dynamic adjustment of privileges is realized. The model is described formally in dynamic description logic, including concepts, relations and management operations. Finally, the security of the model is analyzed and an example is presented to illustrate the effectiveness and practicality.

Plastic behavior of circular discs with temperature-dependent properties containing an elastic inclusion

Somayeh Bagherinejad Zarandi,Yun-Che Wang,Olga V. Novozhilova 국제구조공학회 2016 Structural Engineering and Mechanics, An Int'l Jou Vol.58 No.4

Plastic behaviors, based on the von Mises yield criterion, of circular discs containing a purely elastic, circular inclusion under uniform temperature loading are studied with the finite element analysis. Temperature-dependent mechanical properties are considered for the matrix material only. In addition to analyzing the plane stress and plane strain disc, a 3D thin disc and cylinder are also analyzed to compare the plane problems. We determined the elastic irreversible temperature and global plastic collapse temperature by the finite element calculations for the plane and 3D problem. In addition to the global plastic collapse, for the elastically hard case, the plane stress problem and 3D thin disc may exhibit a local plastic collapse, i.e. significant pile up along the thickness direction, near the inclusion-matrix interface. The pileup cannot be correctly modeled by the plane stress analysis. Furthermore, due to numerical difficulties originated from large deformation, only the lower bound of global plastic collapse temperature of the plane stress problem can be identified. Without considerations of temperature-dependent mechanical properties, the von Mises stress in the matrix would be largely overestimated.

Association of Single Nucleotide Polymorphisms in the MD-2 Gene Promoter Region With Der p 2 Allergy

En-Chih Liao,Ching-Yun Chang,Chia-Che Wu,Gou-Jen Wang,Jaw-Ji Tsai 대한천식알레르기학회 2015 Allergy, Asthma & Immunology Research Vol.7 No.3

Purpose: Sensitization to house dust mite (Dermatophagoides pteronyssinus) is a considerable risk factor for the progression of allergic disease. The group 2 allergen from Dermatophagoides pteronyssinus, Der p 2, is considered a major one in patients with specific immunoglobulin E (IgE) to Der p 2. Der p 2 has structural homology with myeloid differentiation 2 (MD-2), which is involved in the lipopolysaccharide-binding component of the Toll-like receptor 4 signaling pathway and the development of inflammation. The aim of this study was to examine the genetic association of single nucleotide polymorphisms (SNPs) in the promoter region of MD-2 with Der p 2-sensitive allergy. Methods: We investigated associations between cohort’s characteristics, including 280 allergic and 80 healthy subjects by examining total IgE, eosinophils, D. pteronyssinus- specific IgE, Der p 2-specific IgE, the number of IgE-producing B cells induced by Der p 2, and the odds ratio of allergic symptoms. Results: Based on the 1,000 genome project data, the minor allele frequencies of the rs1809441 and rs1809442 are 0.467 and 0.474, respectively. However, the correlation of linkage disequilibrium (LD) between these 2 SNPs is D’=1, the genotype frequencies of the 2 MD-2 (LY96) SNPs (rs1809441 and rs1809442) that are located nearby were significantly different between allergic and health subjects: the TT genotype of rs1809441 and the GG genotype of rs1809442 were more frequent in allergic subjects than in healthy subjects (16.1% vs 2.5% in both genotypes). The allergic patients with these genotypes exhibited significantly higher levels of D. pteronyssinus-specific IgE and Der p 2-specific Ig E, and a larger number of Der p 2-activated B cells. In addition, these 2 SNPs in the MD-2 promoter region were significantly associated with the prevalence of nasal, skin, and asthmatic allergic symptoms. Conclusions: Our results indicated that 2 SNPs in the MD-2 promoter region were significantly associated with Der p 2-specific Ig E, and thereby suggest that these SNPs may play a major role in susceptibility to Der p 2-triggered immune responses in a Taiwanese population.

Residual stress in an elastoplastic annular disc interacting with an elastic inclusion

Zarandi, Somayeh Bagherinejad,Lai, Hsiang-Wei,Wang, Yun-Che,Aizikovich, Sergey M. Techno-Press 2019 Coupled systems mechanics Vol.8 No.3

Elastoplastic analysis of an annular disc, being fully constrained on its outer rim and interacting with a purely elastic inclusion perfectly bonded with its inner rim, is conducted to study its plastic deformation and residual stress under thermal cycles. The system is termed the composite disc. Quasi-static plane-strain deformation is assumed, and the von Mises yield criterion with or without the Ludwik hardening rule is adopted in our finite element calculations. Effects of multiple material properties simultaneously being temperature dependent on the plastic behavior of the composite disc are considered. Residual stress is analyzed from a complete loading and unloading cycle. Results are discussed for various inclusion radii. It is found that when temperature dependent material properties are considered, the maximum residual stress may be greater than the maximum stress inside the disc at the temperature-loaded state due to lower temperature having larger yield stress. Temperature independent material properties overestimate stresses inside materials, as well as the elastic irreversible temperature and plastic collapse temperature.