Biomedical subjects

Huajian Gao

Publications and source records attributed to Huajian Gao.

At least 19 recordsLinked to original sources

PubMed2006

Optimal shapes for adhesive binding between two elastic bodies.

The pull-off force required to separate two elastic bodies in adhesive binding depends on the surface shapes of the corresponding binding regions on the two bodies. Given a fixed binding area A, the optimal shapes are those which give the maximum pull-off force sigma(th)A where sigma(th) is the theoretical strength of interactive forces between the two solids. Here we study closed form solutions to the optimal shapes for adhesive binding over a small circular region where slip is allowed whenever shear stress along the contact interface exceeds a critical value.

Journal Article↗

PubMed2006

Dynamical fracture instabilities due to local hyperelasticity at crack tips.

As the speed of a crack propagating through a brittle material increases, a dynamical instability leads to an increased roughening of the fracture surface. Cracks moving at low speeds create atomically flat mirror-like surfaces; at higher speeds, rougher, less reflective ('mist') and finally very rough, irregularly faceted ('hackle') surfaces are formed. The behaviour is observed in many different brittle materials, but the underlying physical principles, though extensively debated, remain unresolved. Most existing theories of fracture assume a linear elastic stress-strain law. However, the relation between stress and strain in real solids is strongly nonlinear due to large deformations near a moving crack tip, a phenomenon referred to as hyperelasticity. Here we use massively parallel large-scale atomistic simulations--employing a simple atomistic material model that allows a systematic transition from linear elastic to strongly nonlinear behaviour--to show that hyperelasticity plays a governing role in the onset of the instability. We report a generalized model that describes the onset of instability as a competition between different mechanisms controlled by the local stress field and local energy flow near the crack tip. Our results indicate that such instabilities are intrinsic to dynamical fracture and they help to explain a range of controversial experimental and computational results.

Journal Article↗

PubMed2006

Molecular-dynamic studies of carbon-water-carbon composite nanotubes.

We recently reported the discovery via molecular-dynamic simulations that single-walled carbon nanotubes (SWCNTs) with different diameters, lengths, and chiralities can coaxially self-assemble into multi-walled carbon nanotubes (MWCNTs) in water via the spontaneous insertion of smaller tubes into larger ones. Here, we extend that study to investigate the various water structures formed between two selected SWCNTs after such coaxial assembly. Depending on the tube geometry, typical water structures, besides the bulk phase, include a one-dimensional (1D) ordered water chain inside the smaller tube, a uniform or nonuniform water shell between the two tubes, and a "boundary layer" of water near the exterior wall of the larger tube. It was found that a concentric water shell consisting of up to three layers of water molecules can form between the two SWCNTs, which leads to a class of carbon-water-carbon composite nanotubes. Analysis of the potential energy of the SWCNT-water system indicated that the composite nanotubes are stabilized by both the tube-tube and tube-water van der Waals interactions. Geometrically confined between the two SWCNTs, water mono- and bilayers are found to be stable, highly condensed, and ordered, although the average number of hydrogen bonds per water molecule is reduced. In contrast, a water trilayer between the two CNTs can be easily disrupted by thermal fluctuations.

Carbon↗

PubMed2006

Self-assembly of single-walled carbon nanotubes into multiwalled carbon nanotubes in water: molecular dynamics simulations.

We report discoveries from a series of molecular dynamics simulations that single-walled carbon nanotubes, with different diameters, lengths, and chiralities, can coaxially self-assemble into multiwalled carbon nanotubes in water via spontaneous insertion of smaller tubes into larger ones. The assembly process is tube-size-dependent, and the driving force is primarily the intertube van der Waals interactions. The simulations also suggest that a multiwalled carbon nanotube may be separated into single-walled carbon nanotubes under appropriate solvent conditions. This study suggests possible bottom-up self-assembly routes for the fabrication of novel nanodevices and systems.

Journal Article↗

PubMed2006

Stretching short DNAs in electrolytes.

This paper is aimed at a combined theoretical and numerical study of the force-extension relation of a short DNA molecule stretched in an electrolyte. A theoretical formula based on a recent discrete wormlike chain (WLC) model of Kierfeld et al. (Eur Phys. J. E, Vol. 14, pp.17-34, 2004) and the classical OSF mean-field theory on electrostatic stiffening of a charged polymer is numerically verified by a set of Brownian dynamics simulations based on a generalized bead-rod (GBR) model incorporating long-ranged electrostatic interactions via the Debye-Hueckel potential (DH). The analysis indicates that the stretching of a short DNA can be well described as a WLC with a constant effective persistent length. This contrasts the behavior of long DNA chains that are known to exhibit variable persistent lengths depending on the ion concentration levels and force magnitudes.

Algorithms↗

PubMed2005

Scaling effects of wet adhesion in biological attachment systems.

Insects have evolved fibrillar attachment devices based on wet adhesion to attach themselves to a variety of surfaces. This paper investigates the scaling effects of wet adhesion mediated by a liquid bridge between a fiber and a solid surface. The influences of liquid volume and contact angles are discussed via a scaling law indicating that the adhesive strength can be enhanced by contact size reduction. Due to the maximum negative pressure in the liquid bridge, there exists a critical length scale at which the system achieves the theoretical tensile strength of the liquid. We conclude that size reduction down to a critical scale results in optimization of the adhesive strength.

Adhesiveness↗

PubMed2005

A generalized bead-rod model for Brownian dynamics simulations of wormlike chains under strong confinement.

This paper is aimed to develop a Brownian dynamics simulation method for strongly confined semiflexible polymers where numerical simulation plays an indispensable role in complementing theory and experiments. A wormlike chain under strong confinement is modeled as a string of virtual spherical beads connected by inextensible rods with length varying according to the confinement intensity of the chain measured by the Odijk deflection length. The model takes hydrodynamic interactions into account. The geometrical constraints associated with the inextensible rods are realized by the so-called linear constraint solver. The model parameters are studied by quantitatively comparing the simulated properties of a double-stranded DNA chain with available experimental data and theoretical predictions.

Journal Article↗

PubMed2005

Mechanics of receptor-mediated endocytosis.

Most viruses and bioparticles endocytosed by cells have characteristic sizes in the range of tens to hundreds of nanometers. The process of viruses entering and leaving animal cells is mediated by the binding interaction between ligand molecules on the viral capid and their receptor molecules on the cell membrane. How does the size of a bioparticle affect receptor-mediated endocytosis? Here, we study how a cell membrane containing diffusive mobile receptors wraps around a ligand-coated cylindrical or spherical particle. It is shown that particles in the size range of tens to hundreds of nanometers can enter or exit cells via wrapping even in the absence of clathrin or caveolin coats, and an optimal particles size exists for the smallest wrapping time. This model can also be extended to include the effect of clathrin coat. The results seem to show broad agreement with experimental observations.

Capsid Proteins↗

PubMed2005

Effect of single wall carbon nanotubes on human HEK293 cells.

The influence of single-walled carbon nanotubes (SWCNTs) on human HEK293 cells is investigated with the aim of exploring SWCNTs biocompatibility. Results showed that SWCNTs can inhibit HEK293 cell proliferation, decrease cell adhesive ability in a dose- and time-dependent manner. HEK293 cells exhibit active responses to SWCNTs such as secretion of some 20-30 kd proteins to wrap SWCNTs, aggregation of cells attached by SWCNTs and formation of nodular structures. Cell cycle analysis showed that 25 microg/ml SWCNTs in medium induced G1 arrest and cell apoptosis in HEK293 cells. Biochip analysis showed that SWCNTs can induce up-regulation expression of cell cycle-associated genes such as p16, bax, p57, hrk, cdc42 and cdc37, down-regulation expression of cell cycle genes such as cdk2, cdk4, cdk6 and cyclin D3, and down-regulation expression of signal transduction-associated genes such as mad2, jak1, ttk, pcdha9 and erk. Western blot analysis showed that SWCNTs can induce down-regulation expression of adhesion-associated proteins such as laminin, fibronectin, cadherin, FAK and collagen IV. These results suggest that down-regulation of G1-associated cdks and cyclins and upregulation of apoptosis-associated genes may contribute to SWCNTs induced G1 phase arrest and cell apoptosis. In conclusion, SWCNTs can inhibit HEK293 cells growth by inducing cell apoptosis and decreasing cellular adhesion ability.

Antibodies, Monoclonal↗

PubMed2004

Shape insensitive optimal adhesion of nanoscale fibrillar structures.

Gecko and many insects have adopted nanoscale fibrillar structures on their feet as adhesion devices. Here, we consider adhesion between a single fiber and a substrate by van der Waals or electrostatic interactions. For a given contact area A, the theoretical pull-off force of the fiber is sigma(th)A where sigma(th) is the theoretical strength of adhesion. We show that it is possible to design an optimal shape of the tip of the fiber to achieve the theoretical pull-off force. However, such design tends to be unreliable at the macroscopic scale because the pull-off force is sensitive to small variations in the tip shape. We find that a robust design of shape-insensitive optimal adhesion becomes possible only when the diameter of the fiber is reduced to length scales on the order of 100 nm. In general, optimal adhesion could be achieved by a combination of size reduction and shape optimization. The smaller the size, the less important the shape. At large contact sizes, optimal adhesion could still be achieved if the shape can be manufactured to a sufficiently high precision. The robust design of optimal adhesion at nanoscale provides a plausible explanation for the convergent evolution of hairy attachment systems in biology.

Animal Structures↗

PubMed2004

Characterization of BRCAA1 and its novel antigen epitope identification.

Looking for novel breast cancer antigen epitopes is helpful for its treatment, diagnosis, and prevention. brcaa1 gene is mapped at 1q42.1-q43, its whole genome is 93.857 kb, including 18 exons and 17 introns. BRCAA1 protein is composed of 1,214 amino acids with 10 glycosylate sites, and shares 37% amino acid identity and an identical antigen epitope with Rb binding protein 1. The novel antigen epitope, SSKKQKRSHK, was predicted to locate in the region 610 to 619 sites, was synthesized, and its antibody was fabricated. Competent inhibition analysis showed that SSKKQKRSHK is the shortest effective peptide. The antigen epitope was mapped in the cytoplasm of MCF-7 cells. Immunohistochemistry analysis showed that the antigen epitope exhibited positive expression in 65% (39 of 60) breast cancer specimens and negative expression in 60 non-cancerous tissues. Statistical analysis shows that its expression is closely associated with status of ER and PR, with sensitivity of 100% and specificity of 81%, and confidence interval of 85.9% to 96.9%. ELISA analysis showed that the mean absorbance of sera antibody titers from breast cancer patients and healthy donors were 0401 +/- 0.163 SD and 0.137 +/- 0.121 SD, respectively. Sixty-four percent breast cancer patient sera and 13% healthy donor sera had higher titer than mean titer of healthy donors, and there exists significant difference between breast cancer patients and healthy donors (P < 0.001). In this study, a novel breast cancer antigen epitope, SSKKQKRSHK, is identified. Its expression is associated with characteristics that are themselves associated with prognosis of breast cancer, and its sera antibody level may be helpful for breast cancer diagnosis.

Adult↗

PubMed2004

Encapsulation of pt-labelled DNA molecules inside carbon nanotubes.

Experiments on encapsulating Pt-labelled DNA molecules inside multiwalled carbon nanotubes (MWCNT) were performed under temperature and pressure conditions of 400K and 3 Bar. The DNA-CNT hybrids were purified via agarose gel electrophoresis and analyzed via high resolution transmission electron microscopy (HR-TEM) and energy dispersive X-ray spectroscopy (EDX). The results showed that the Pt-labelled DNA molecules attached to the outside walls of CNTs could be removed by electrophoresis. The HR-TEM and EDX results demonstrated that 2-3% of the Pt-labelled DNA molecules were successfully encapsulated inside the MWCNTs. The experimental study complements our previous molecular dynamics simulations on encapsulation of single stranded DNA oligonucleotides inside single wall carbon nanotubes under similar conditions in water. The van der Waals interaction between CNT and Pt-labelled DNA is believed to be the main driving force for this phenomenon. The DNA-CNT molecular complex could be further explored for potential applications in bio-nanotechnology.

Carbon↗

PubMed2004

Flaw tolerant bulk and surface nanostructures of biological systems.

Bone-like biological materials have achieved superior mechanical properties through hierarchical composite structures of mineral and protein. Gecko and many insects have evolved hierarchical surface structures to achieve extraordinary adhesion capabilities. We show that the nanometer scale plays a key role in allowing these biological systems to achieve their superior properties. We suggest that the principle of flaw tolerance may have had an overarching influence on the evolution of the bulk nanostructure of bone-like materials and the surface nanostructure of gecko-like animal species. We demonstrate that the nanoscale sizes allow the mineral nanoparticles in bone to achieve optimum fracture strength and the spatula nanoprotrusions in Gecko to achieve optimum adhesion strength. In both systems, strength optimization is achieved by restricting the characteristic dimension of the basic structure components to nanometer scale so that crack-like flaws do not propagate to break the desired structural link. Continuum modeling and atomistic simulations have been conducted to verify the concept of flaw tolerance at nanoscale. A simple tension-shear chain model has been developed to model the stiffness and fracture energy of biocomposites. It is found that, while the problem of low toughness of mineral crystals is alleviated by restricting the crystal size to nanoscale, the problem of low modulus of protein has been solved by adopting a large aspect ratio for the mineral platelets. The fracture energy of biocomposites is found to be proportional to the effective shear strain and the effective shear stress in protein along its path of deformation to fracture. The bioengineered mineral-protein composites are ideally suited for fracture energy dissipation as the winding paths of protein domain unfolding and slipping along protein-mineral interfaces lead to very large effective strain before fracture. The usual entropic elasticity of biopolymers may involve relatively small effective stress and may not be able to ensure simultaneous domain unfolding and interface slipping. Cross-linking mechanisms such as Ca++ induced sacrificial bonds in bone can increase the shear stress in protein and along the protein-mineral interface, effectively converting the behavior of entropic elasticity to one that resembles metal plasticity. The sacrificial bond mechanism not only builds up a large effective stress in protein but also allows protein deformation and interface slipping to occur simultaneously under similar stress levels, making it possible to engineer a very long range of deformation under significant stress in order to maximize energy absorption. Optimization of mineral platelets near theoretical strength is found to be crucial for allowing a large effective stress to be built up in protein via cross-linking mechanisms such as Ca++ induced sacrificial bonds. Similarly, for gecko adhesion, the strength optimization of individual spatulas is found to play a critical role in enhancing adhesion energy at the higher hierarchical level.

Biocompatible Materials↗

PubMed2003

Hyperelasticity governs dynamic fracture at a critical length scale.

The elasticity of a solid can vary depending on its state of deformation. For example, metals will soften and polymers may stiffen as they are deformed to levels approaching failure. It is only when the deformation is infinitesimally small that elastic moduli can be considered constant, and hence the elasticity linear. Yet, many existing theories model fracture using linear elasticity, despite the fact that materials will experience extreme deformations at crack tips. Here we show by large-scale atomistic simulations that the elastic behaviour observed at large strains--hyperelasticity--can play a governing role in the dynamics of fracture, and that linear theory is incapable of fully capturing all fracture phenomena. We introduce the concept of a characteristic length scale for the energy flux near the crack tip, and demonstrate that the local hyperelastic wave speed governs the crack speed when the hyperelastic zone approaches this energy length scale.

Journal Article↗

PubMed2003

Energy dissipation in gigahertz oscillators from multiwalled carbon nanotubes.

Using atomistic models and molecular dynamics simulations, interlayer corrugation and resistant force in a biwalled carbon nanotube are shown to be strongly dependent upon the morphology combination of the bitube. Consequently, energy dissipation in a commensurate (e.g., armchair/armchair or zigzag/zigzag) bitube oscillator is found to be much larger than that in an incommensurate (e.g., zigzag/armchair) oscillator, resulting in a decay of oscillation amplitude within a few nanoseconds in the commensurate bitube and several tens of nanoseconds in the incommensurate bitube.

Journal Article↗

PubMed2003

Materials become insensitive to flaws at nanoscale: lessons from nature.

Natural materials such as bone, tooth, and nacre are nanocomposites of proteins and minerals with superior strength. Why is the nanometer scale so important to such materials? Can we learn from this to produce superior nanomaterials in the laboratory? These questions motivate the present study where we show that the nanocomposites in nature exhibit a generic mechanical structure in which the nanometer size of mineral particles is selected to ensure optimum strength and maximum tolerance of flaws (robustness). We further show that the widely used engineering concept of stress concentration at flaws is no longer valid for nanomaterial design.

Animals↗

PubMed2002

Simulating materials failure by using up to one billion atoms and the world's fastest computer: Brittle fracture.

We describe the first of two large-scale atomic simulation projects on materials failure performed on the 12-teraflop ASCI (Accelerated Strategic Computing Initiative) White computer at Lawrence Livermore National Laboratory. This is a multimillion-atom simulation study of crack propagation in rapid brittle fracture where the cracks travel faster than the speed of sound. Our finding centers on a bilayer solid that behaves under large strain like an interface crack between a soft (linear) material and a stiff (nonlinear) material. We verify that the crack behavior is dominated by the local (nonlinear) wave speeds, which can be in excess of the conventional sound speeds of a solid.

Journal Article↗

PubMed2002

Simulating materials failure by using up to one billion atoms and the world's fastest computer: Work-hardening.

We describe the second of two large-scale atomic simulation projects on materials failure performed on the 12-teraflop ASCI (Accelerated Strategic Computing Initiative) White computer at the Lawrence Livermore National Laboratory. This investigation simulates ductile failure by using more than one billion atoms where the true complexity of the creation and interaction of hundreds of dislocations are revealed.

Journal Article↗