Pillared-graphene is one of nanocarbon hybrids. It consists of graphene sheets and carbon nanotubes (CNTs); the latter are bonded vertically to the former. In order to investigate the hardness of pillared-graphene, indentation simulations are performed using a molecular dynamics method. It is revealed that the hardness of pillared-graphene increases with increasing the diameter of the CNTs, whereas it decreases with increasing the distance between CNTs or temperature. Such tendencies can be understood by considering the deformations of graphene and CNTs individually.

The rectification of heat in graphene nanoribbons (GNRs) of asymmetric geometries is investigated by means of nonequilibrium molecular dynamics (NEMD). Two kinds of geometries of GNRs are addressed; a trapezoidal or T-shaped step is inserted halfway through a GNR in its longitudinal direction. The thermal conductivities (TCs) of the GNRs in the two longitudinal directions, forward and backward, are calculated making their width and temperature change. It is revealed that the thermal rectification ratio (TRR) of T-shaped GNRs are larger than those of trapezoidal GNRs and that the characteristics of heat transport in such asymmetric GNRs can be understood by considering the local phonon density of states (DOSs).

The mechanical properties of nanocarbon hybrid films are addressed by means of indentation simulation based on molecular-dynamics. In these films, single-walled carbon nanotubes (SWCNTs) are intercalated parallel to each other between graphene sheets; the SWCNT axes are also parallel to the planes of the sheets. Thus the simulation model is quasi-two-dimensional. The load-deflection curve depends on both the number of the layers and the diameter of SWCNTs. In the range of small forces, the simulation data can be interpolated by a cubic function of the deflection, while in the range of large forces, the data can be expressed in terms of a linear function of the deflection. It is revealed that such a transition corresponds to the structural change of the hybrid film.

The thermal conductivities of pillared-graphene nanostructures (PGNSs) are obtained using nonequilibrium molecular-dynamics simulation. It is revealed their thermal conductivities are much smaller than the thermal conductivities of carbon nanotubes (CNTs). This fact is explained by examining the density of states (DOS) of the local phonons of PGNSs. It is also found the thermal conductivity of a PGNS linearly decreases with the increase of the inter-pillar distance.

The electronic band structures of monolayer molybdenum dichalcogenides, MoS2, MoSe2, and MoTe2 under either uniaxial or biaxial strain are calculated using first-principles calculation with the GW method. The imposed uniaxial strain is in the zigzag direction in the honeycomb lattice whereas the imposed biaxial strain is in the zigzag and armchair directions. It is found that the band gaps of these dichalcogenides almost linearly increase with the decrease of the magnitude of compressive strain, reach their maxima at some compressive strain, and then decrease almost linearly with the increase of tensile strain. It is also found their maximum band gaps are direct bandgaps.

The electronic band structures of the hydrogenated graphene-like materials, graphane, silicane, and germanane, under tensile strains are calculated using first-principles calculation. The imposed tensile strain is in either the armchair or zigzag direction in the honeycomb lattice. It is found that the band gap of graphane gradually increases with the increase of the strain, whereas the band gaps of silicane and germanane decrease with the increase of the strain. There is little effect of the direction of the imposed strain on such strain dependences.

The structures and electronic properties of graphene with defects consisting of one to six atomic vacancies are investigated using first-principles calculation. All of the geometrically possible initial structures of a movacancy or a multivacancy in graphene are equilibrated. The formation energies and electronic band structures for the equilibrated defective structures are calculated. It is suggested non-zero bandgaps may be induced in graphene by introducing some types of monovacancy or multivacancy although further checks regarding supercell size are necessary to ensure the present results.

The shear deformations of pillared-graphene nanostructures are investigated using molecular dynamics simulation. Slight anisotropy regarding the direction of a shear load is detected. Changing the loading area in graphene and the radius of a single-walled carbon nanotube (SWNT) as a pillar, the deformations near the joints of graphene and a SWNT are examined in detail. It is concluded the anisotropy of the shear deformation of the nanostructure is due to the atomic structures at the joints of graphene and a SWNT as a pillar, and the out-of-plane deformations of graphene near the joints dominantly affect the overall shear deformation of the nanostructure.

The structures and electronic properties of single-walled carbon nanotubes (SWNTs) under torsions are investigated using first-principles calculation based on the density functional theory. A SWNT of the chiral indices (5,0) is equilibrated under a torsion, and its equilibrium energy is obtained. It is revealed there is a structure having the minimum energy at a torsion of a specific angle of twist between 0 deg/Å and 1.88 deg/Å. Next, shear deformations corresponding to torsions imposed on the SWNTs of the chiral indices (5,0) and (5,1) are given to graphene sheets, and their energy band structures are calculated. It is concluded their band gaps decrease with the increase of the specific angle of twist.

The morphology of graphene on Si and SiC substrates is investigated using molecular- dynamics simulation. The effects of the size and orientation of graphene on its roughness, distance from the substrate, and periodic structure are examined. The roughness and distance show the size dependency which agrees with the size dependency of the ratio of the periphery length of graphene to its area. It is found there are some cases in which the roughness of graphene can be suppressed.

Background: Delirium occurs frequently in the intensive care unit (ICU), but its pathophysiology is still unclear. Low levels of insulin-like growth factor 1 (IGF-1), a hormone with neuroprotective properties, have been associated with delirium in some non-ICU studies, but this relationship has not been examined in the ICU. We sought to test the hypothesis that low IGF-1 concentrations are associated with delirium during critical illness.

Methods: Mechanically ventilated medical ICU patients were prospectively enrolled, and blood was collected after enrollment for measurement of IGF-1 using radioimmunometric assay. Delirium and coma were identified daily using the Confusion Assessment Method for the ICU and the Richmond Agitation-Sedation Scale, respectively. The association between IGF-1 and delirium was evaluated with logistic regression. In addition, the association between IGF-1 and duration of normal mental state, measured as days alive without delirium or coma, was assessed using multiple linear regression.

Results: Among 110 patients, the median age was 65 years (IQR, 52–75) and APACHE II was 27 (IQR, 22 –32). IGF-1 levels were not a risk factor for delirium on the day after IGF-1 measurement (p = 0.97), at which time 65% of the assessable patients were delirious. No significant association was found between IGF-1 levels and duration of normal mental state (p = 0.23).

Conclusions: This pilot study, the first to investigate IGF-1 and delirium in critically ill patients, found no association between IGF-1 and delirium. Future studies including serial measurements of IGF-1 and IGF-1 binding proteins are needed to determine whether this hormone has a role in delirium during critical illness.

The stability of elongated single- and multi-layered graphene nanoribbons (GNRs) are investigated by molecular-dynamics simulation. In order that GNRs are to be modeled as nanobridges connecting two terminals of electronic devices, the short edges of the GNRs are constrained. The distances between the two constrained edges are gradually increased, and the GNRs are uniaxially strained. The energies and out-of-plane deformations of such uniaxially strained GNRs are examined. The energies of multi-layered GNRs will be lower than those of isolated GNRs because the surface areas of multi-layered GNRs are smaller than the total area of the isolated GNRs. Understanding the relationship between the out-of-plane deformations and strain will lead to the control of the ripple structures of GNRs.

Melt-growth simulations based on the molecular-dynamics method for both the Cu-Zr and Ni-Al crystalline nanowires of B2 structure are performed to produce metallic-glass nanowires of amorphous structure. Next, tensile deformations of these nanowires are simulated at various temperatures. For the sake of comparison, Cu-Zr and Ni-Al crystalline nanowires of B2 structure are also elongated. It is revealed that the tensile strength of the metallic-glass nanowires is third or fourth of the tensile strength of the crystalline nanowires. Increasing tensile strain, the Cu-Zr crystalline nanowires of B2 structure change their structure twice, whereas the metallic-glass nanowires only decrease their thicknesses locally, and necking takes place.

The structural and electronic properties of graphene nanoribbons (GNRs) modified by H, CO, and NH3 molecules at their edges under uniaxial strain is investigated by means of first principles calculations. It is found the bond length of the reconstructed edge of a H-terminated GNR modified by CO is larger than those of a bare GNR, a H-terminated GNR, and a H-terminated GNR modified by NH3. It is also found the band gaps of a H-terminated GNR and a H-terminated GNR modified by CO are twice the gap of a bare GNR, and the band gaps of a bare GNR and a H-terminated GNR increase with the increase of imposed strain.

A concept of nanoscale bearing structures utilizing nanocarbon materials is presented based on the prediction via molecular dynamics simulations. The proposed mechanism consists of a graphene layer, intercalated single walled carbon nanotubes (SWNTs), and substrate graphenes. It is found that the friction against the movement of the uppermost graphene is smallest for the 1 SWNT model.

Metallic clusters show excellent performance as catalysts because of their high surface-to-volume ratio. An inert-gas aggregation source is an experimental method by which clusters are produced. In such a method, cluster coalescence is one of growth modes of clusters. Bimetallic clusters also attract much attention of researchers because of their novel physical and chemical properties. At coalescence of two metallic clusters of different species, alloying or core-shell structuring tends to occur spontaneously. Resulting alloyed clusters or core-shell clusters will behave as unique catalysts. In this paper, morphological evolution of two metallic clusters of different elements at coalescence is investigated using molecular-dynamics simulation. All pair combinations of the elements Au, Ag, Pt, and Pd are considered. The interactions between such metallic atoms are calculated by using generic embedded-atom method (GEAM) potential. Two clusters of icosahedral structure are equilibrated at specified temperature beforehand. The two clusters are put close to each other, where the nearest two atoms belonging to the two clusters, respectively, start to interact with each other. After coalescence the original surfaces of the two clusters decrease, and the surface energy is transformed into the kinetic energy. Consequently, the temperature of the united cluster rises. If this temperature is higher than the melting temperature, melting and local alloying at the interface occur. If alloying spreads into the united cluster, an alloyed bimetallic cluster is synthesized. If melting occurs only in one of the two clusters, and the atoms in liquid phase gradually cover the surface of the other cluster, a core-shell cluster appears. The morphological evolutions in the two modes of coalescence are followed, and under what conditions each mode of coalescence occurs is discussed.

The results show that the surface energy and atom size of two clusters determine which mode is selected at coalescence.

Morphological evolution of two metallic clusters of different elements at coalescence is investigated using molecular-dynamics (MD) simulation. All the pair combinations of the elements Ni, Cu, Au, Ag, Pt, and Pd are considered. The final structures of united bimetallic clusters are classified into three categories: epitaxial, core-shell, and alloyed. Which type of structure appears via coalescence depends on the size and temperature of clusters, which can be summarized in an observed structure map.

We have started a VLBI monitoring program for Asymptotic Giant Branch (AGB) stars at 22 and 43 GHz as part of a project of the VLBI Exploration of Radio Astrometry (VERA) for precisely obtaining the period-luminosity (PL) relation of Galactic Mira variables. Using accurate distances measured with VERA, we reveal PL relation in the Galaxy based on the absolute magnitudes of the sources. We selected the sources for VLBI monitoring so that they have a good coverage of various pulsation periods. Photometry in the infrared J, H, and K bands for over 600 AGB stars has also started since 2003 with the 1m telescope of Kagoshima University to obtain the pulsation periods and magnitudes. Current analysis of the phase referencing VLBI observations of S Crt shows that the parallax of 2.3±0.2 milliarcsec (mas) corresponds to a distance of 435+41−35 pc. From the infrared monitoring data, pulsation periods and magnitudes in K band for 248 sources were obtained.

The intertube oscillations of double-walled carbon nanotubes (DWNTs) are investigated using molecular-dynamics (MD) simulation. The inner and outer tubes of model DWNTs have chiral indices of armchair type. The intertube oscillations are damped owing to energy dissipation. The logarithmic decrements and frequencies of the damped oscillations are calculated. The results show that the logarithmic decrement increases with increasing the tube diameter and decreases with increasing the tube length.

The morphological evolution of a Co cluster deposited on a Cu substrate is investigated by means of molecular-dynamics simulation. The many-body potential based on the second moment approximation of a tight-binding Hamiltonian (TB-SMA) is employed to calculate the interactions between Co and Cu atoms. The results show that the effect of the substrate anisotropy appears in the morphology of a deposited cluster. It is also revealed that the total period of the structural change of such a cluster can be divided into the three stages, viz., (I)change to an epitaxial structure, (II)overspread of diffusing Cu atoms on the cluster, and (III)solid dissolution of Co atoms into the Cu substrate.