Ramana Pidaparti

Abnormality in fracture strength of polycrystalline silicene

Silicene, a silicon-based homologue of graphene, arouses great interest in nano-electronic devices due to its outstanding electronic properties. However, its promising electronic applications are greatly hindered by lack of understanding in the mechanical strength of silicene. Therefore, in order to design mechanically reliable devices with silicene, it is necessary to thoroughly explore the mechanical properties of silicene. Due to current fabrication methods, graphene is commonly produced in a polycrystalline form; the same may hold for silicene. Here we perform molecular dynamics simulations to investigate the mechanical properties of polycrystalline silicene. First, an annealing process is employed to construct a more realistic modeling structure of polycrystalline silicene. Results indicate that a more stable structure is formed due to the breaking and reformation of bonds between atoms on the grain boundaries. Moreover, as the grain size decreases, the efficiency of the annealing process, which is quantified by the energy change, increases. Subsequently, biaxial tensile tests are performed on the annealed samples in order to explore the relation between grain size and mechanical properties, namely in-plane stiffness, fracture strength and fracture strain etc. Results indicate that as the grain size decreases, the fracture strain increases while the fracture strength shows an inverse trend. The decreasing fracture strength may be partly attributed to the weakening effect from the increasing area density of defects which acts as the reservoir of stress-concentrated sites on the grain boundary. The observed crack localization and propagation and fracture strength are well-explained by a defect-pileup model.

Surface and interfacial creases in a bilayer tubular soft tissue.

Surface and interfacial creases induced by biological growth are common types of instability in soft biological tissues. This study focuses on the criteria for the onset of surface and interfacial creases as well as their morphological evolution in a growing bilayer soft tube within a confined environment. Critical growth ratios for triggering surface and interfacial creases are investigated both analytically and numerically. Analytical interpretations provide preliminary insights into critical stretches and growth ratios for the onset of instability and formation of both surface and interfacial creases. However, the analytical approach cannot predict the evolution pattern of the model after instability; therefore nonlinear finite element simulations are carried out to replicate the poststability morphological patterns of the structure. Analytical and computational simulation results demonstrate that the initial geometry, growth ratio, and shear modulus ratio of the layers are the most influential factors to control surface and interfacial crease formation in this soft tubular bilayer. The competition between the stretch ratios in the free and interfacial surfaces is one of the key driving factors to determine the location of the first crease initiation. These findings may provide some fundamental understanding in the growth modeling of tubular biological tissues such as esophagi and airways as well as offering useful clues into normal and pathological functions of these tissues.

Design Optimization of an Implantable Device Concept for Passive Ocular Drug Delivery

This paper presents an implantable device concept with applications for treating ocular diseases such as glaucoma, age-related macular degeneration (AMD), diabetic retinopathy, and retinitis pigmentosa. The design of a biodegradable drug delivery device concept consisting of a polydimethylsiloxane (PDMS) shell with a fluid reservoir and micro/nanofluidic tubes that allow the drug to be stored and delivered at a specified rate is discussed. Computational fluid dynamics simulations were conducted through various tube configurations in order to obtain the drug diffusion characteristics. The results from the simulation studies revealed information related to drug transport under varying design parameters. The design simulations were conducted with a desired rate. Based on results from several simulations, an optimization study was conducted to achieve the required dosage for about 2 years. The results obtained from the optimization study shows that the device concept can be extended for different drugs to treat ocular diseases.

Mechanical Performance of Graphene-Based Artificial Nacres under Impact Loads: A Coarse-Grained Molecular Dynamic Study

Inspired by the hierarchical structure and outstanding mechanical performance of biological nacre, we propose a similar multi-layered graphene–polyethylene nanocomposite as a possible lightweight material with energy-absorbing characteristics. Through coarse-grained molecular dynamics simulations, we study the mechanical performance of the nanocomposite under spall loading. Results indicate that the polymer phase can serve as a cushion upon impact, which substantially decreases maximum contact forces and thus inhibits the breakage of covalent bonds in the graphene flakes. In addition, as the overlap distance in graphene layers increases, the energy absorption capacity of the model increases. Furthermore, the polymer phase can serve as a shield upon impact to protect the graphene phase from aggregation. The dependence of mechanical response on the size of impactors is also explored. Results indicate that the maximum contact force during the impact depends on the external surface area of impactors rather than the density of impactors and that the energy absorption for all model impactors is very similar. Overall, our findings can provide a systematic understanding of the mechanical responses on graphene–polyethylene nanocomposites under spall loads.

Aging effects on airflow dynamics and lung function in human bronchioles

Background and objective The mortality rate for patients requiring mechanical ventilation is about 35% and this rate increases to about 53% for the elderly. In general, with increasing age, the dynamic lung function and respiratory mechanics are compromised, and several experiments are being conducted to estimate these changes and understand the underlying mechanisms to better treat elderly patients. Materials and methods Human tracheobronchial (G1 ~ G9), bronchioles (G10 ~ G22) and alveolar sacs (G23) geometric models were developed based on reported anatomical dimensions for a 50 and an 80-year-old subject. The aged model was developed by altering the geometry and material properties of the model developed for the 50-year-old. Computational simulations using coupled fluid-solid analysis were performed for geometric models of bronchioles and alveolar sacs under mechanical ventilation to estimate the airflow and lung function characteristics. Findings The airway mechanical characteristics decreased with aging, specifically a 38% pressure drop was observed for the 80-year-old as compared to the 50-year-old. The shear stress on airway walls increased with aging and the highest shear stress was observed in the 80-year-old during inhalation. A 50% increase in peak strain was observed for the 80-year-old as compared to the 50-year-old during exhalation. The simulation results indicate that there is a 41% increase in lung compliance and a 35%-50% change in airway mechanical characteristics for the 80-year-old in comparison to the 50-year-old. Overall, the airway mechanical characteristics as well as lung function are compromised due to aging. Conclusion Our study demonstrates and quantifies the effects of aging on the airflow dynamics and lung capacity. These changes in the aging lung are important considerations for mechanical ventilation parameters in elderly patients. Realistic geometry and material properties need to be included in the computational models in future studies.

Simulation of Healing Threshold in Strain-Induced Inflammation through a Discrete Informatics Model

Respiratory diseases such as asthma and acute respiratory distress syndrome as well as acute lung injury involve inflammation at the cellular level. The inflammation process is very complex and is characterized by the emergence of cytokines along with other changes in cellular processes. Due to the complexity of the various constituents that makes up the inflammation dynamics, it is necessary to develop models that can complement experiments to fully understand inflammatory diseases. In this study, we developed a discrete informatics model based on cellular automata (CA) approach to investigate the influence of elastic field (stretch/strain) on the dynamics of inflammation and account for probabilistic adaptation based on statistical interpretation of existing experimental data. Our simulation model investigated the effects of low, medium, and high strain conditions on inflammation dynamics. Results suggest that the model is able to indicate the threshold of innate healing of tissue as a response to strain experienced by the tissue. When strain is under the threshold, the tissue is still capable of adapting its structure to heal the damaged part. However, there exists a strain threshold where healing capability breaks down. The results obtained demonstrate that the developed discrete informatics based CA model is capable of modeling and giving insights into inflammation dynamics parameters under various mechanical strain/stretch environments.

Tough and strong bioinspired nanocomposites with interfacial cross-links

Strength and toughness are two mechanical properties that are generally mutually exclusive but highly sought-after in the design of advanced composite materials. There has only been limited progress in achieving both high strength and toughness in composite materials. However, the fundamental underlying mechanics remain largely unexplored, especially at the nanoscale. Inspired by the lamellar structure of nacre, here a layered graphene and polyethylene nanocomposite with tunable interfacial cross-links is studied via coarse-grained molecular dynamics simulations in order to achieve both high strength and toughness. Our simulations indicate that, as the cross-link density increases from 0 to about 25%, strength and toughness of the nanocomposite experience a surprising 91% and 76% increase respectively. This strengthening mechanism can be well explained by the extent of increased nonbonded contacts between polymer chains (van der Waals interaction) during the stretch and exceptional stretchability of each polymer chain (dihedral interaction) due to interfacial cross-links by comparing nanocomposites with and without cross-links. As the strength of cross-links increases, both mechanical strength and toughness of graphene-based polymer nanocomposite increase as expected. This may be attributed to the intra-chain bond and angle interactions among polymer chains, which may be negligible for nanocomposites with weak cross-links but play a key role in enhancing both strength and toughness for nanocomposites with strong cross-links. Overall, our findings unveil the fundamental mechanism at the nanoscale for tough-and-strong polymer composites via interfacial cross-linking as well as offer a novel way to design bioinspired nanocomposites with targeted properties via tunable interfacial cross-linking.

Conservative fluid management prevents age-associated ventilator induced mortality

BACKGROUND Approximately 800 thousand patients require mechanical ventilation in the United States annually with an in-hospital mortality rate of over 30%. The majority of patients requiring mechanical ventilation are over the age of 65 and advanced age is known to increase the severity of ventilator-induced lung injury (VILI) and in-hospital mortality rates. However, the mechanisms which predispose aging ventilator patients to increased mortality rates are not fully understood. Ventilation with conservative fluid management decreases mortality rates in acute respiratory distress patients, but to date there has been no investigation of the effect of conservative fluid management on VILI and ventilator associated mortality rates. We hypothesized that age-associated increases in susceptibility and incidence of pulmonary edema strongly promote age-related increases in ventilator associated mortality. METHODS 2month old and 20month old male C57BL6 mice were mechanically ventilated with either high tidal volume (HVT) or low tidal volume (LVT) for up to 4h with either liberal or conservative fluid support. During ventilation, lung compliance, total lung capacity, and hysteresis curves were quantified. Following ventilation, bronchoalveolar lavage fluid was analyzed for total protein content and inflammatory cell infiltration. Wet to dry ratios were used to directly measure edema in excised lungs. Lung histology was performed to quantify alveolar barrier damage/destruction. Age matched non-ventilated mice were used as controls. RESULTS At 4h, both advanced age and HVT ventilation significantly increased markers of inflammation and injury, degraded pulmonary mechanics, and decreased survival rates. Conservative fluid support significantly diminished pulmonary edema and improved pulmonary mechanics by 1h in advanced age HVT subjects. In 4h ventilations, conservative fluid support significantly diminished pulmonary edema, improved lung mechanics, and resulted in significantly lower mortality rates in older subjects. CONCLUSION Our study demonstrates that conservative fluid alone can attenuate the age associated increase in ventilator associated mortality.

Effect of mechanical ventilation waveforms on airway wall shear

Abstract Better understanding of airway wall shear stress/strain rate is very important in order to prevent inflammation in patients undergoing mechanical ventilation due to respiratory problems in intensive-care medicine. The objective of this study was to investigate the role of mechanical ventilation waveforms on airway wall shear/strain rate using computational fluid dynamics analysis. Six different waveforms were considered to investigate the airway wall shear stress (WSS) from fluid dynamics analysis for the airway geometry of two-to-three generations. The simulation results showed that Original with Sine Inhale Waveform (OSIW) produced the highest WSS value and the Near True Sine Waveform produced the lowest WSS value. Also, the Original with Sine Inhale Waveform and the Short Sine Inhale with Long Sine Exhale Waveform (SSILSEW) produced a higher shear strain rate in comparison to the Original Waveform (OW). These results, combined with optimization, suggest that it is possible to develop a set of mechanical ventilation waveform strategies to avoid inflammation in the lung.

Simulation of Drug-Loaded Nanoparticles Transport Through Drug Delivery Microchannels

Ocular drug delivery is a complex and challenging process and understanding the transport characteristics of drug-loaded particles is very important for designing safe and effective ocular drug delivery devices. In this paper, we investigated the effect of the microchannel configuration of the microdevice, the size of drug-loaded nanoparticles (NPs), and the pressure gradient of fluid flow in determining the maximum number of NPs within a certain outlet region and transportation time of drug particles. We employed a hybrid computational approach that combines the lattice Boltzmann model for fluids with the Brownian dynamics model for NPs transport. This hybrid approach allows to capture the interactions among the fluids, NPs, and barriers of microchannels. Our results showed that increasing the pressure gradient of fluid flow in a specific type of microchannel configuration (tournament configuration) effectively decreased the maximum number of NPs within a certain outlet region as well as transportation time of the drug loaded NPs. These results have important implications for the design of ocular drug delivery devices. These findings may be particularly helpful in developing design and transport optimization guidelines related to creating novel microchannel configurations for ocular drug delivery devices.