Sphenadilactones A and B, two novel nortriterpenoids from Schisandra sphenanthera

Two novel nortriterpenoid compounds, sphenadilactones A (1) and B (2), have been isolated from the leaves and stems of Schisandra sphenanthera. The structural elucidation of 1 and 2 was accomplished by extensive NMR analysis. The relative stereochemistry

Chemical Constituents from the Leaves and Stems of Schisandra rubriflora

Six new nortriterpenoids, schirubridilactones A-F (1-6). as well as 14 known compounds, were isolated from the leaves and stems of Schisandra rubriflora. The Structures of 1-6 were elucidated oil the basis of spectroscopic methods including HSQC, HMBC, H-1-H-1 COSY, and ROESY NMR experiments. The relative stereochemistry of I was confirmed through single-crystal X-ray analysis. In addition, compounds 1-6 showed anti-HIV-1 activity with EC50 values in the range 14.3-80.8 mu g/mL and Selectivity indices in the range 2.2-9.0.

Physical and numerical modeling of horizontal gas-hydrate wells

Methane hydrate, which is usually found under deep seabed or permafrost zones, is a potential energy resource for future years. Depressurization of horizontalwells bored in methane hydrate layer is considered as one possible method for hydrate dissociation and methane extraction from the hosting soil. Since hydrate is likely to behave as a bonding material to sandy soils, supported well construction is necessary to avoid wellcollapse due to the loss of the apparent cohesion during depressurization. This paper describes both physical and numerical modeling of such horizontal support wells. The experimental part involves depressurization of small well models in a large pressure cell, while the numerical part simulates the corresponding problem. While the experiment models simulate only gas saturated initial conditions, the numerical analysis simulates both gas-saturated and more realistic water-saturated conditions based on effective stress coupled flow-deformation formulation of these three phases. © 2006 Taylor & Francis Group, London.

Characterize dynamic conformational space of human CCR5 extracellular domain by molecular modeling and molecular dynamics simulation

The chemokine receptor CCR5 is the receptor for several chemokines and major coreceptor for R5 human immunodeficiency virus type-1 strains entry into cell. Three-dimensional models of CCR5 were built by using homology modeling approach and 1 ns molecular dynamics (MD) simulation, because studies of site-directed mutagenesis and chimeric receptors have indicated that the N-terminus (Nt) and extracellular loops (ECLs) of CCR5 are important for ligands binding and viral fusion and entry, special attention was focused on disulfide bond function, conformational flexibility, hydrogen bonding, electrostatic interactions, and solvent-accessible surface area of Nt and ECLs of this protein part. We found that the extracellular segments of CCR5 formed a well-packet globular domain with complex interactions occurred between them in a majority of time of MID simulation, but Nt region could protrude from this domain sometimes. The disulfide bond Cys20-Cys269 is essential in controlling specific orientation of Nt region and maintaining conformational integrity of extracellular domain. RMS comparison analysis between conformers revealed the ECL1 of CCR5 stays relative rigid, whereas the ECL2 and Nt are rather flexible. Solvent-accessible surface area calculations indicated that the charged residues within Nt and ECL2 are often exposed to solvent. Integrating these results with available experimental data, a two-step gp120-CCR5 binding mechanism was proposed. The dynamic interaction of CCR5 extracellular domain with gp120 was emphasized. (C) 2004 Elsevier B.V. All rights reserved.

Microsized piston-cylinder pneumatic and hydraulic actuators fabricated by lithography

Future microrobotic applications require actuators that can generate a high actuation force in a limited volume. Up to now, little research has been performed on the development of pneumatic or hydraulic microactuators, although they offer great prospects in achieving high force densities. In addition, large actuation strokes and high actuation speeds can be achieved by these actuators. This paper describes a fabrication process for piston-cylinder pneumatic and hydraulic actuators based on etching techniques, UV-definable polymers, and low-temperature bonding. Prototype actuators with a piston area of 0.15 mm2 have been fabricated in order to validate the production process. These actuators achieve actuation forces of more than 0.1 N and strokes of 750 μm using pressurized air or water as driving fluid. © 2009 IEEE.

Design and characteristion of a hydraulic microactuator fabricated by lithography

To improve the force output of microactuators, this work focuses on actuators driven by pressurized gasses or liquids. Despite their well known ability to generate high actuation forces, hydraulic actuators remain uncommon in microsystems. This is both due to the difficulty of fabricating these microactuators with the existing micromachining processes and to the lack of adequate microseals. This paper describes how to overcome these limitations with a combination of anisotropic micromachining, UV definable polymers and low temperature bonding. The functionality of these actuators is proven by extensive measurements which showed that actuation forces of 0.1 N can be achieved for actuators with an active cross-section of 0.15 mm2. This is an order of magnitude higher than what is reported for classic MEMS actuators of similar size.

Using mesoscopic models to design strong and tough biomimetic polymer networks

Using computational modeling, we investigate the mechanical properties of polymeric materials composed of coiled chains, or "globules", which encompass a folded secondary structure and are cross-linked by labile bonds to form a macroscopic network. In the presence of an applied force, the globules can unfold into linear chains and thereby dissipate energy as the network is deformed; the latter attribute can contribute to the toughness of the material. Our goal is to determine how to tailor the labile intra- and intermolecular bonds within the network to produce material exhibiting both toughness and strength. Herein, we use the lattice spring model (LSM) to simulate the globules and the cross-linked network. We also utilize our modified Hierarchical Bell model (MHBM) to simulate the rupture and reforming of N parallel bonds. By applying a tensile deformation, we demonstrate that the mechanical properties of the system are sensitive to the values of N in and N out, the respective values of N for the intra- and intermolecular bonds. We find that the strength of the material is mainly controlled by the value of N out, with the higher value of N out providing a stronger material. We also find that, if N in is smaller than N out, the globules can unfold under the tensile load before the sample fractures and, in this manner, can increase the ductility of the sample. Our results provide effective strategies for exploiting relatively weak, labile interactions (e.g., hydrogen bonding or the thiol/disulfide exchange reaction) in both the intra- and intermolecular bonds to tailor the macroscopic performance of the materials. © 2011 American Chemical Society.

Communication: energy benchmarking with quantum Monte Carlo for water nano-droplets and bulk liquid water.

We show the feasibility of using quantum Monte Carlo (QMC) to compute benchmark energies for configuration samples of thermal-equilibrium water clusters and the bulk liquid containing up to 64 molecules. Evidence that the accuracy of these benchmarks approaches that of basis-set converged coupled-cluster calculations is noted. We illustrate the usefulness of the benchmarks by using them to analyze the errors of the popular BLYP approximation of density functional theory (DFT). The results indicate the possibility of using QMC as a routine tool for analyzing DFT errors for non-covalent bonding in many types of condensed-phase molecular system.

Physical connection and disconnection control based on hot melt adhesives

Physical connection and disconnection control has practical meanings for robot applications. Compared to conventional connection mechanisms, bonding involving a thermal process could provide high connection strength, high repeatability, and power-free connection maintenance, etc. In terms of disconnection, an established bond can be easily weakened with a temperature rise of the material used to form the bond. Hot melt adhesives (HMAs) are such material that can form adhesive bonds with any solid surfaces through a thermally induced solidification process. This paper proposes a novel control method for automatic connection and disconnection based on HMAs. More specifically, mathematical models are first established to describe the flowing behavior of HMAs at higher temperatures, as well as the temperature-dependent strength of an established HMA bond. These models are then validated with a specific type of HMA in a minimalistic robot setup equipped with two mechatronic devices for automated material handling. The validated models are eventually used for determining open parameters in a feedback controller for the robot to perform a pick-and-place task. Through a series of trials with different wooden and aluminum parts, we evaluate the performance of the automatic connection and disconnection methods in terms of speed, energy consumption, and robustness. © 1996-2012 IEEE.

Design considerations for attachment and detachment in robot climbing with hot melt adhesives

Robust climbing in unstructured environments is a long-standing challenge in robotics research. Recently there has been an increasing interest in using adhesive materials for that purpose. For example, a climbing robot using hot melt adhesives (HMAs) has demonstrated advantages in high attachment strength, reasonable operation costs, and applicability to different surfaces. Despite the advantages, there still remain several problems related to the attachment and detachment operations, which prevent this approach from being used in a broader range of applications. Among others, one of the main problems lies in the fact that the adhesive characteristics of this material were not fully understood fin the context of robotic climbing locomotion. As a result, the previous robot often could not achieve expected locomotion performances and "contaminated" the environment with HMAs left behind. In order to improve the locomotion performances, this paper focuses on attachment and detachment operations in robot climbing with HMAs. By systematically analyzing the adhesive property and bonding strength of HMAs to different materials, we propose a novel detachment mechanism that substantially improves climbing performances without HMA traces. © 2012 IEEE.

First-principles study on the structural and electronic properties of ultrathin ZnO nanofilms

First-principles calculations; ZnO nanofilms; Electronic properties; Quantum effects； NANOBELTS; NANORINGS; WURTZITE; ENERGY Abstract: Using first-principles density-functional calculations, we have studied the structural and electronic properties Of Ultrathin ZnO {0001} nanofilms. The structural parameters, the charge densities, band structures and density of states have been investigated. The results show that there are remarkable charge transfers from Zn to O atoms in the ZOO nanofilms. All the ZOO nanofilms exhibit direct wide band gaps compared with bulk counterpart, and the gap decreases with increased thickness of the nanofilms. The decreased band gap is associated with the weaker ionic bonding within layers and the less localization of electrons in thicker films. A staircase-like density of states occurs at the bottom of conduction band, indicating the two-dimensional quantum effects in ZnO nanofilms.

First-principles study of ground-state properties and high pressure behavior of ThO2

The mechanical properties, electronic structure and phonon dispersion of ground state ThO2 as well as the structure behavior up to 240 GPa are studied using first-principles density-functional theory. Our calculated elastic constants indicate that both the ground-state fluorite structure and high pressure cotunnite structure of ThO2 are mechanically stable. The bulk modulus, shear modulus, and Young's modulus of cotunnite ThO2 are all smaller by approximately 25% compared with those of fluorite ThO2. The Poisson's ratios of both structures are approximately equal to 0.3 and the hardness of fluorite ThO2 is 22.4 GPa. The electronic structure and bonding nature of fluorite ThO2 are fully analyzed, and show that the Th-O bond displays a mixed ionic/covalent character. The phase transition from the fluorite to cotunnite structure is calculated to occur at the pressure of 26.5 GPa, consistent with recent experimental measurement by ldiri et al. [1]. For the cotunnite phase it is further predicted that an isostructural transition takes place in the pressure region of 80-130 GPa.

First-principles study of the electronic structures and magnetic properties of 3d transition metal-doped anatase TiO2

We study the electronic structures and magnetic properties of the anatase TiO2 doped with 3d transition metals (V, Cr, Mn, Fe, Co, Ni), using first-principles total energy calculations based on density functional theory (DFT). Using a molecular-orbital bonding model, the electronic structures of the doped anatase TiO2 are well understood. A band coupling model based on d-d level repulsions between the dopant ions is proposed to understand the chemical trend of the magnetic ordering. Ferromagnetism is found to be stabilized in the V-, Cr-, and Co-doped samples if there are no other carrier native defects or dopants. The ferromagnetism in the Cr- and Co-doped samples may be weakened by the donor defects. In the Mn-, and Fe-doped samples, the ferromagnetism can be enhanced by the acceptor and donor defects, respectively.