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Software For Extracting Deformation Gradient And Stress From Md Simulations: Simulations Using The Charmm Force Field, Mehrdad Negahban, Lili Zhang, Zesheng Zhang, John Jasa, Antoine Jérusalem 2017 University of Nebraska - Lincoln

Software For Extracting Deformation Gradient And Stress From Md Simulations: Simulations Using The Charmm Force Field, Mehrdad Negahban, Lili Zhang, Zesheng Zhang, John Jasa, Antoine Jérusalem

Mechanical & Materials Engineering Faculty Publications

Software was developed, and is provided under a general use license, to calculate continuum level deformation gradient and stress for any group of atoms in an MD simulation that uses the Charmm force fields. This software can also calculate the interaction stress applied by one group of atoms on any other group. To obtain deformation gradient and stress, the user needs to provide the selected group(s) of atoms in an atom group identification file, and provide the associated LAMMPS format files and force field parameter file. An example is included to demonstrate the use of the software.


Simulating Dynamic Failure Of Polymer-Bonded Explosives Under Periodic Excitation, Rachel Kohler, Camilo Duarte Cordon, Marisol Koslowski 2017 Liberty University

Simulating Dynamic Failure Of Polymer-Bonded Explosives Under Periodic Excitation, Rachel Kohler, Camilo Duarte Cordon, Marisol Koslowski

The Summer Undergraduate Research Fellowship (SURF) Symposium

Accidental mishandling of explosive materials leads to thousands of injuries in the US every year. Understanding the mechanisms behind the detonation process is crucial to prevent such accidents. In polymer-bonded explosives (PBX), high-frequency mechanical excitation generates thermal energy and can lead to an increase in temperature and vapor pressure, and potentially the initiation of the detonation process. However, the mechanisms behind this energy release, such as the effects of dynamic fracture and friction, are not well understood. Experimental data is difficult to collect due to the different time scales of reactions and vibrations, so research is aided by running simulations ...


Multiple Scattering Theory For Heterogeneous Elastic Continua With Strong Property Fluctuation: Theoretical Fundamentals And Applications, Huijing He 2017 University of Nebraska - Lincoln

Multiple Scattering Theory For Heterogeneous Elastic Continua With Strong Property Fluctuation: Theoretical Fundamentals And Applications, Huijing He

Mechanical & Materials Engineering Faculty Publications

Scattering of elastic waves in heterogeneous media has become one of the most important problems in the field of wave propagation due to its broad applications in seismology, natural resource exploration, ultrasonic nondestructive evaluation and biomedical ultrasound. Nevertheless, it is one of the most challenging problems because of the complicated medium inhomogeneity and the complexity of the elastodynamic equations. A widely accepted model for the propagation and scattering of elastic waves, which properly incorporates the multiple scattering phenomenon and the statistical information of the inhomogeneities is still missing. In this work, the author developed a multiple scattering model for heterogeneous ...


Task-Based Approach To Define Occupant Behaviour In Agent-Based Modelling, Kelly Jo Kalvelage, Michael C. Dorneich, Ulrike Passe, Caroline C. Krejci 2017 Iowa State University

Task-Based Approach To Define Occupant Behaviour In Agent-Based Modelling, Kelly Jo Kalvelage, Michael C. Dorneich, Ulrike Passe, Caroline C. Krejci

Ulrike Passe

This paper presents a development approach and design of a task-centered agent-based model (ABM) to represent the interactions of occupants with a commercial office building. The model is built with the understanding that occupant behaviour is driven by tasks the occupant performs. A contextual task analysis questionnaire explored occupant perspectives on the interactions between their tasks, their individual behaviour and comfort, and the physical characteristics of their workspace. This task-based information defines five ABM elements that represent occupants, task and workspace environment, task list, occupant actions, and the impact of the occupant-workspace interaction on tasks. An example of an occupant ...


Bear Minimum: Ultralight Composite Bear Canister, Rama B. Adajian, Adam C. Eisenbarth 2017 California Polytechnic State University, San Luis Obispo

Bear Minimum: Ultralight Composite Bear Canister, Rama B. Adajian, Adam C. Eisenbarth

Mechanical Engineering

The ultralight backpacking community needs a strong, easy to use, safe bear canister that is lighter than current market products for trekking in the backcountry. A full design of the lid for the bear canister is to be completed. This includes the locking mechanism to ensure it is bear proof, the interface between the lid and the canister, and the structure of the lid so it passes the strength and weight specifications. The lid, along with the already designed canister body, is to be manufactured with formal documentation. The lid will initially be tested separately and then with the canister ...


Data Driven Discovery Of Materials Properties., Fadoua Khmaissia 2017 University of Louisville

Data Driven Discovery Of Materials Properties., Fadoua Khmaissia

Electronic Theses and Dissertations

The high pace of nowadays industrial evolution is creating an urgent need to design new cost efficient materials that can satisfy both current and future demands. However, with the increase of structural and functional complexity of materials, the ability to rationally design new materials with a precise set of properties has become increasingly challenging. This basic observation has triggered the idea of applying machine learning techniques in the field, which was further encouraged by the launch of the Materials Genome Initiative (MGI) by the US government since 2011. In this work, we present a novel approach to apply machine learning ...


The Development Of A Vacuum Forming System For Kydex® And Other Thermoplastic Sheet, Andrew G. Smith 2017 East Tennessee State University

The Development Of A Vacuum Forming System For Kydex® And Other Thermoplastic Sheet, Andrew G. Smith

Electronic Theses and Dissertations

Vacuum forming is a popular, cost effective method amongst large and small scale applications. The method is used to mold a material to the surface of a mold/pattern in order to create a negative copy for reproduction or an object in positive form. The prototype vacuum forming system developed and documented herein is of a membrane-seal type that consists of three (3) principle parts: radial platen, Hinged Frame and Platen Support Assembly, and a PVC surge tank. Each part is described in detail through design, manufacturing, and testing processes. The design supports functional versatility, small scale molding, and uses ...


Developments And Properties Of Plastic Mimicking Biopolymers For Food Packaging Application, Daniel I. Hefft 2017 Weetabix Ltd

Developments And Properties Of Plastic Mimicking Biopolymers For Food Packaging Application, Daniel I. Hefft

Journal of Applied Packaging Research

Sustainability takes an ever increasing importance in the food industry. Here not only the selection of raw materials plays a role, but also packaging materials. Nowadays there is an increasing number of biodegradable and bio-compostable packaging materials available.

However, these materials are still not able to replace mineral oil based packaging materials completely, nevertheless they are becoming increasingly important, since there must be solutions to problems such as pollution of the oceans by plastic waste, growing piles of rubbish from growing population, etc.

The following literature review shows briefly recent developments on plastic mimicking biopolymers, as these materials guarantee great ...


Clarity Of Microstamped Identifiers As A Function Of Primer Hardness And Type Of Firearm Action, L. Scott Chumbley, J. Kreiser, T. Lizotte, O. Ohar, T. Grieve, B. King, David J. Eisenmann 2017 Iowa State University

Clarity Of Microstamped Identifiers As A Function Of Primer Hardness And Type Of Firearm Action, L. Scott Chumbley, J. Kreiser, T. Lizotte, O. Ohar, T. Grieve, B. King, David J. Eisenmann

David Eisenmann

The transfer of microstamped identifiers to the primers of fired cartridges was examined using a stereomicroscope and scanning electron microscope (SEM). The identifiers were placed on the firing pins of three different 9mm handguns, namely, a Sig Sauer, a Taurus, and a Hi-Point. Ten different brands of ammunition were fired from each handgun, 100 rounds being fired using each brand for a total of 1000 rounds fired per handgun. The quality of the markings was evaluated using a simple observation rubric. These results were compared to Vickers hardness values obtained from the ammunition primers and are discussed in light of ...


Adsorption Of Salicylhydroxamic Acid On Selected Rare Earth Oxides And Carbonates, Greer Galt 2017 Montana Tech

Adsorption Of Salicylhydroxamic Acid On Selected Rare Earth Oxides And Carbonates, Greer Galt

Graduate Theses & Non-Theses

Adsorption behavior of the anionic collector salicylhydroxamic acid (SHA) on a selected group of rare earth oxides (REOs) and carbonates (RECs) was studied via experimental methods and modelling software. Synthetic oxide and carbonate powders of the rare earth elements cerium (Ce), praseodymium (Pr), europium (Eu), and terbium (Tb) were tested for this research. Studies were conducted at different pH levels to analyze the kinetics of collector adsorption onto the oxide and carbonate surfaces in attempts to optimize recovery parameters for commercial flotation processes using SHA. In addition, thermodynamic software StabCal was implemented to compare theoretical adsorption behavior of collectors SHA ...


Primary Blast Waves Induced Brain Dynamics Influenced By Head Orientations, Yi Hua, Yugang Wang, Linxia Gu 2017 University of Nebraska-Lincoln

Primary Blast Waves Induced Brain Dynamics Influenced By Head Orientations, Yi Hua, Yugang Wang, Linxia Gu

Mechanical & Materials Engineering Faculty Publications

There is controversy regarding the directional dependence of head responses subjected to blast loading. The goal of this work is to characterize the role of head orientation in the mechanics of blast wave-head interactions as well as the load transmitting to the brain. A three-dimensional human head model with anatomical details was reconstructed from computed tomography images. Three different head orientations with respect to the oncoming blast wave, i.e., front-on with head facing blast, back-on with head facing away from blast, and side-on with right side exposed to blast, were considered. The reflected pressure at the blast wave-head interface ...


Task-Based Approach To Define Occupant Behaviour In Agent-Based Modelling, Kelly Jo Kalvelage, Michael C. Dorneich, Ulrike Passe, Caroline C. Krejci 2017 Iowa State University

Task-Based Approach To Define Occupant Behaviour In Agent-Based Modelling, Kelly Jo Kalvelage, Michael C. Dorneich, Ulrike Passe, Caroline C. Krejci

Michael C. Dorneich

This paper presents a development approach and design of a task-centered agent-based model (ABM) to represent the interactions of occupants with a commercial office building. The model is built with the understanding that occupant behaviour is driven by tasks the occupant performs. A contextual task analysis questionnaire explored occupant perspectives on the interactions between their tasks, their individual behaviour and comfort, and the physical characteristics of their workspace. This task-based information defines five ABM elements that represent occupants, task and workspace environment, task list, occupant actions, and the impact of the occupant-workspace interaction on tasks. An example of an occupant ...


The Effect Of Creasing Lines On The Compression Strength Of Adjustable Height Corrugated Boxes, Péter Csavajda, Péter Böröcz, Ákos Mojzes, Bence Molnár 2017 Széchenyi István University

The Effect Of Creasing Lines On The Compression Strength Of Adjustable Height Corrugated Boxes, Péter Csavajda, Péter Böröcz, Ákos Mojzes, Bence Molnár

Journal of Applied Packaging Research

Due to its high strength and low density, the corrugated fibreboard (CFB) box is one of the most popular types of packaging all over the world. This packaging device is able to fulfil a huge number of requirements of the logistic process, during the phases of handling, shipping and storage. In addition to this, corrugated packaging is easily machinable, so it is also suitable for special supply chains and products. These special needs include the requirement to fit to the inner measurements of the shipping device, e.g. the shipping container. This is particularly expected in case of less than ...


Surface Charge Switchable And Ph-Responsive Chitosan/Polymer Core-Shell Composite Nanoparticles For Drug Delivery Application, W. F. Huang, C. P. Tsui, M. Yang, Linxia Gu 2017 The Hong Kong Polytechnic University

Surface Charge Switchable And Ph-Responsive Chitosan/Polymer Core-Shell Composite Nanoparticles For Drug Delivery Application, W. F. Huang, C. P. Tsui, M. Yang, Linxia Gu

Mechanical & Materials Engineering Faculty Publications

The mutually conflicting surface charge requirements for nanoparticles to have long circulation and good cell affinity have made the development of polymer nanoparticles for controlled drug delivery fall into a dilemma. In order to solve this problem, the first attempt has been made in this work to develop vancomycin loaded composite nanoparticles with a novel chitosan core and poly (lactide-co-glycolide) (PLGA) shell structure and with both pH-responsive and surface charge switchable properties. Spherical composite nanoparticles have been successfully fabricated through a modified emulsion-gelation method with a controllable size (316–573 nm), surface charge (–27.6–31.75 mV) and encapsulation ...


Quantification Of Re-Absorption And Re-Emission Processes To Determine Photon Recycling Efficiency In Perovskite Single Crystals, Yanjun Fang, Haotong Wei, Qingfeng Dong, Jinsong Huang 2017 University of Nebraska-Lincoln

Quantification Of Re-Absorption And Re-Emission Processes To Determine Photon Recycling Efficiency In Perovskite Single Crystals, Yanjun Fang, Haotong Wei, Qingfeng Dong, Jinsong Huang

Mechanical & Materials Engineering Faculty Publications

Photon recycling, that is, iterative self-absorption and re-emission by the photoactive layer itself, has been speculated to contribute to the high open-circuit voltage in several types of high efficiency solar cells. For organic–inorganic halide perovskites that have yielded highly efficient photovoltaic devices, however, it remains unclear whether the photon recycling effect is significant enough to improve solar cell efficiency. Here we quantitatively evaluate the re-absorption and re-emission processes to determine photon recycling efficiency in hybrid perovskite with its single crystals by measuring the ratio of the re-emitted photons to the initially excited photons, which is realized by modulating their ...


Atomically Informed Nonlocal Semidiscrete Variational Peierls-Nabarro Model For Planar Core Dislocations, Guisen Liu, Xi Cheng, Jian Wang, Kaiguo Chen, Yao Shen 2017 Shanghai Jiao Tong University

Atomically Informed Nonlocal Semidiscrete Variational Peierls-Nabarro Model For Planar Core Dislocations, Guisen Liu, Xi Cheng, Jian Wang, Kaiguo Chen, Yao Shen

Mechanical & Materials Engineering Faculty Publications

Prediction of Peierls stress associated with dislocation glide is of fundamental concern in understanding and designing the plasticity and mechanical properties of crystalline materials. Here, we develop a nonlocal semi-discrete variational Peierls-Nabarro (SVPN) model by incorporating the nonlocal atomic interactions into the semi-discrete variational Peierls framework. The nonlocal kernel is simplified by limiting the nonlocal atomic interaction in the nearest neighbor region, and the nonlocal coefficient is directly computed from the dislocation core structure. Our model is capable of accurately predicting the displacement profile, and the Peierls stress, of planar-extended core dislocations in face-centered cubic structures. Our model could be ...


Flowtaxis Of Osteoblast Migration Under Fluid Shear And The Effect Of Rhoa Kinase Silencing, Brandon D. Riehl, Jeong Soon Lee, Ligyeom Ha, Il Keun Kwon, Jung Yul Lim 2017 University of Nebraska-Lincoln

Flowtaxis Of Osteoblast Migration Under Fluid Shear And The Effect Of Rhoa Kinase Silencing, Brandon D. Riehl, Jeong Soon Lee, Ligyeom Ha, Il Keun Kwon, Jung Yul Lim

Mechanical & Materials Engineering Faculty Publications

Despite the important role of mechanical signals in bone remodeling, relatively little is known about how fluid shear affects osteoblastic cell migration behavior. Here we demonstrated that MC3T3-E1 osteoblast migration could be activated by physiologically-relevant levels of fluid shear in a shear stress-dependent manner. Interestingly, shear-sensitive osteoblast migration behavior was prominent only during the initial period after the onset of the steady flow (for about 30 min), exhibiting shear stress-dependent migration speed, displacement, arrest coefficient, and motility coefficient. For example, cell speed at 1 min was 0.28, 0.47, 0.51, and 0.84 μm min-1 for static ...


Photoluminescence From Radiative Surface States And Excitons In Methylammonium Lead Bromide Perovskites, Dengyang Guo, Davide Bartesaghi, Haotong Wei, Eline M. Hutter, Jinsong Huang, Tom J. Savenije 2017 Delft University of Technology

Photoluminescence From Radiative Surface States And Excitons In Methylammonium Lead Bromide Perovskites, Dengyang Guo, Davide Bartesaghi, Haotong Wei, Eline M. Hutter, Jinsong Huang, Tom J. Savenije

Mechanical & Materials Engineering Faculty Publications

In view of its band gap of 2.2 eV and its stability, methylammonium lead bromide (MAPbBr3) is a possible candidate to serve as a light absorber in a subcell of a multijunction solar cell. Using complementary temperature-dependent time-resolved microwave conductance (TRMC) and photoluminescence (TRPL) measurements, we demonstrate that the exciton yield increases with lower temperature at the expense of the charge carrier generation yield. The low-energy emission at around 580 nm in the cubic phase and the second broad emission peak at 622 nm in the orthorhombic phase originate from radiative recombination of charges trapped in defects with ...


Low-Drag Events In Transitional Wall-Bounded Turbulence, Richard D. Whalley, Jae Sung Park, Anubhav Kushwaha, David J.C. Dennis, Michael D. Graham, Robert J. Poole 2017 Newcastle University

Low-Drag Events In Transitional Wall-Bounded Turbulence, Richard D. Whalley, Jae Sung Park, Anubhav Kushwaha, David J.C. Dennis, Michael D. Graham, Robert J. Poole

Mechanical & Materials Engineering Faculty Publications

Intermittency of low-drag pointwise wall shear stress measurements within Newtonian turbulent channel flow at transitional Reynolds numbers (friction Reynolds numbers 70 – 130) is characterized using experiments and simulations. Conditional mean velocity profiles during low-drag events closely approach that of a recently discovered nonlinear traveling wave solution; both profiles are near the so-called maximum drag reduction profile, a general feature of turbulent flow of liquids containing polymer additives (despite the fact that all results presented are for Newtonian fluids only). Similarities between temporal intermittency in small domains and spatiotemporal intermittency in large domains is thereby found.


Fluid-Structure Interaction In Abdominal Aortic Aneurysm: Effect Of Modeling Techniques, Shengmao Lin, Xinwei Han, Yonghua Bi, Siyeong Ju, Linxia Gu 2017 Xiamen University of Technology

Fluid-Structure Interaction In Abdominal Aortic Aneurysm: Effect Of Modeling Techniques, Shengmao Lin, Xinwei Han, Yonghua Bi, Siyeong Ju, Linxia Gu

Mechanical & Materials Engineering Faculty Publications

In this work, the impact of modeling techniques on predicting the mechanical behaviors of abdominal aortic aneurysm (AAA) is systematically investigated. The fluid-structure interaction (FSI) model for simultaneously capturing the transient interaction between blood flow dynamics and wall mechanics was compared with its simplified techniques, that is, computational fluid dynamics (CFD) or computational solid stress (CSS) model. Results demonstrated that CFD exhibited relatively smaller vortexes and tends to overestimate the fluid wall shear stress, compared to FSI. On the contrary, the minimal differences in wall stresses and deformation were observed between FSI and CSS models. Furthermore, it was found that ...


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