Software For Extracting Deformation Gradient And Stress From Md Simulations: Simulations Using The Charmm Force Field,
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
Department of Mechanical and 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.
Surface Chemical Properties Of Mo2C, W2C, Mo2N And W2N Probed With Co, Co2 And O2 Adsorption: A Dft Analysis,
2017
Department of Chemistry and Biochemistry, Southern Illinois University, Carbondale, IL 62901, USA;
Surface Chemical Properties Of Mo2C, W2C, Mo2N And W2N Probed With Co, Co2 And O2 Adsorption: A Dft Analysis, Jingyun Ye, Tianyu Zhang, Lingyun Xu, Shuxia Yin, Krishanthi Weerasinghe, Pamela Ubaldo, Ping He, Qingfeng Ge
Journal of Electrochemistry
Transition metal carbides and nitrides are attractive materials for electrodes in many electrochemical energy storage and conversion applications. In the present study, we use density functional theory slab calculations to characterize the surface chemical properties of molybdenum (Mo) and tungsten (W) carbides and nitrides, namely, Mo2C, W2C, Mo2N and W2N with the adsorption of CO, CO2 and O2. These probing molecules provide measures of in both acidity/basicity and redox property of for the surfaces of these carbides and nitrides. Our results show that Lewis basic sites were responsible for CO2 …
Density Functional Investigation On Cathode/Electrolyte Interface In Solid-State Lithium Batteries,
2017
Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
Density Functional Investigation On Cathode/Electrolyte Interface In Solid-State Lithium Batteries, Xuelong Wang, Ruijuan Xiao, Yong Xiang, Hong Li, Liquan Chen
Journal of Electrochemistry
The rapidly expanding application of lithium ion batteries stimulates research interest on energy storage devices with higher energy density, better safety and faster charge/discharge speed. All-solid-state lithium batteries have been considered as promising candidates because of their fewer side reactions and better safety compared with conventional lithium-ion batteries with organic liquid electrolytes. Looking for well-matched electrode/electrolyte interfaces is one of the keys to ensuring good comprehensive performance of solid-state lithium batteries. In this report, with the aid of first-principles simulations, the local structure and lithium ions transportation properties of electrolyte surfaces and cathode/electrolyte interfaces are investigated. The β-Li3PS …
A New Type Carbon Composited Molybdenum Doped Vanadium Oxide Nanowires As A Cathode Material For Sodium Ion Batteries,
2017
Henan Xinlianxin Chemical Fertilizer Company, Xinxiang, Henan, 410700;
A New Type Carbon Composited Molybdenum Doped Vanadium Oxide Nanowires As A Cathode Material For Sodium Ion Batteries, Guang-Rui Zhang, Li-Qiang Hu, Bao-Zhu Zhang
Journal of Electrochemistry
In recent years, the development of lithium ion batteries (LIBs) has been limited due to the insufficient lithium resource and increasing cost. As a promising candidate, sodium ion batteries (SIBs) with the similar electrochemical mechanism and lower cost than LIBs are developing rapidly. However, as a result of the larger radius of Na+ compared with Li+, the crystalline structures of the most electrode materials are damaged severely during the intercalation of Na+, which limits the electrochemical properties of SIBs. Thus, developing new types of electrode materials for SIBs is particularly important. Among the cathode materials, …
Effects Of Surface Modification Modes On Proton-Over-Vanadium Ion Selectivity Of Nafion®Membrane For Application In Vanadium Redox Flow Battery,
2017
Beijing Key Laboratory of Bio-inspired Energy Materials and Devices, Sehool of Space andEnvironment, Beihang University, Beijing, 100191, P.R. China
Effects Of Surface Modification Modes On Proton-Over-Vanadium Ion Selectivity Of Nafion®Membrane For Application In Vanadium Redox Flow Battery, Qing-Long Tan, Hai-Ning Wang, Shan-Fu Lu, Da-Wei Liang, Chun-Xiao Wu, Yan Xiang
Journal of Electrochemistry
The effect of surface modification modes on proton-over-vanadium ion selectivity was studied by spin-coating chitosan-Phosphotungstic Acid (PWA) as a single or double layer on Nafion membrane surface. To suppress the vanadium ions permeation through the Nafion? membrane in a vanadium redox flow battery (VRFB), the single surface-modified Nafion membrane (Nafion/chitosan-PWA)S and double surface-modified Nafion membrane (Nafion/chitosan-PWA)D demonstrated a 89.9% and 92.7% reduction of vanadium ion permeability in comparison with pristine Nafion, respectively. The (Nafion/chitosan-PWA)D exhibited betterhigher selectivity between proton and vanadium ions than the (Nafion/chitosan-PWA)S at the same layer thickness. Furthermore, the columbic efficiency for the VRFB single cell based …
Interplay Of Quantum Size Effect, Anisotropy And Surface Stress Shapes The Instability Of Thin Metal Films,
2017
Western Kentucky University
Interplay Of Quantum Size Effect, Anisotropy And Surface Stress Shapes The Instability Of Thin Metal Films, Mikhail Khenner
Mathematics Faculty Publications
Morphological instability of a planar surface ([111], [011], or [001]) of an ultra-thin metal film is studied in a parameter space formed by three major effects (the quantum size effect, the surface energy anisotropy and the surface stress) that influence a film dewetting. The analysis is based on the extended Mullins equation, where the effects are cast as functions of the film thickness. The formulation of the quantum size effect (Z. Zhang et al., PRL 80, 5381 (1998)) includes the oscillation of the surface energy with thickness caused by electrons confinement. By systematically comparing the effects, their contributions into the …
Energy Absorbing Guardrail System,
2017
Lincoln, NE
Energy Absorbing Guardrail System, John R. Rohde, John D. Reid, King K. Mak, Dean L. Sicking
Department of Mechanical and Materials Engineering: Faculty Publications
A highway crash attenuation system having W - beam rail elements attached to a plurality of vertical posts . An impact terminal with a feeder chute guides one or more of the W - beam rail elements through the impact terminal . The feeder chute has an impact shield extending along a traffic facing side of the chute from an upstream - most end to a downstream - most end of the chute closing the traffic - facing side of the chute . The system also has an anchor cable release mechanism for releasing the cable downstream of the first …
Shape-Adaptive Mechanism For Robotic Grasping,
2017
Lincoln, NE
Shape-Adaptive Mechanism For Robotic Grasping, Carl A. Nelson
Department of Mechanical and Materials Engineering: Faculty Publications
A grapser can include a first pantograph cell and a second pantograph cell coupled with the first pantogrpah cell. The first and second pantograph cells can be coupled together at a first pivot and a second pivot. The grasper can also include a finger extendable in a direction extending between the first pivot and the second pivot. The grasper can include a support base, where one or more links of the first pantograph cell can be slidably coupled with the support base for extending the grasper. In some embodiment, the grasper can be configured to extend along a curved path. …
Fundamental Characterization Of Oxygen Nanobubbles,
2017
Purdue University
Fundamental Characterization Of Oxygen Nanobubbles, John Hamlin, Yi Wen, Joseph Irudayaraj
The Summer Undergraduate Research Fellowship (SURF) Symposium
A hypoxic environment is created by tumors’ incredible growth rate. Hypoxia provides radioresistance to the tumors, thus making radiation treatment less effective. The issue is that increasing the radiation leads to increased side effects in patients. Our goal for the oxygen-filled nanobubble is to deliver oxygen to the tumor to lessen radioresistance and make radiation treatment more efficient. However, we need preliminary research to understand and improve the nanobubbles before further research and implementation. To do this, we synthesized different batches of nanobubbles to optimize the production method and find the best container and temperature to store nanobubbles. We measured …
Spectral Phonon Relaxation Time Calculation Tool Based On Molecular Dynamics,
2017
University of Texas at Arlington
Spectral Phonon Relaxation Time Calculation Tool Based On Molecular Dynamics, Divya Chalise, Tianli Feng, Xiulin Ruan
The Summer Undergraduate Research Fellowship (SURF) Symposium
Thermal conductivity is an important material property which affects the performance of a wide range of devices from thermoelectrics to nanoelectronics. Information about phonon vibration modes and phonon relaxation time gives significant insight into understanding and engineering material’s thermal conductivity. Although different theoretical models have been developed for studying phonon modes and relaxation time, extensive knowledge of lattice dynamics and molecular dynamics is required to compute phonon modal frequencies and relaxation times. Therefore, a computational tool which can take simple inputs to calculate phonon mode frequencies and relaxation time will be beneficial. Through this research work, such computational tool has …
Irradiation-Induced Nanocluster Evolution,
2017
William Penn University
Irradiation-Induced Nanocluster Evolution, Didier Ishimwe, Matthew J. Swenson, Janelle P. Wharry
The Summer Undergraduate Research Fellowship (SURF) Symposium
Oxide dispersion strengthened steel (ODS) and commercial ferritic-martensitic (F-M) alloys are widely accepted candidate structural materials for designing advanced nuclear reactors. Nanoclusters embedded in the steel matrix are key microstructural features of both alloy types. Irradiation from nuclear fusion and fission affects the morphology of these nanoparticles, altering the performance of the alloys and potentially decreasing their usable lifetime. Thus, it is important to understand the effect of irradiation on these nanoparticles in order to predict long-term nuclear reactor performance. It was found that the evolution of nanoclusters in each material is different depending on the experimental irradiation parameters. The …
Atomistic Simulations Of Novel Nanoscale Semiconductor Devices: Resistance Switches And Two-Dimensional Transistors,
2017
Texas A & M University - College Station
Atomistic Simulations Of Novel Nanoscale Semiconductor Devices: Resistance Switches And Two-Dimensional Transistors, Joseph P. Anderson, Mahbubul Islam, David Guzman, Alejandro Strachan
The Summer Undergraduate Research Fellowship (SURF) Symposium
As transistors get smaller, we are achieving record levels of memory density. However, there is a limit to how small transistors can be made before their functionality breaks down. Thus alternatives to traditional transistor technology are needed. The two such technologies we examined are: resistance switching devices, which reversibly grow metal filaments through a dielectric, and two-dimensional transistors, which are capable of breaking through the scalability limit of traditional transistors. In order to design resistance switching devices which create filaments with some level of consistency, the dynamics of the filament formation need to be explored. Herein we model this process …
Modal Phonon Transport Across Interfaces By Non-Equilibrium Molecular Dynamics Simulation,
2017
Purdue University
Modal Phonon Transport Across Interfaces By Non-Equilibrium Molecular Dynamics Simulation, Yang Zhong, Tianli Feng, Xiulin Ruan
The Summer Undergraduate Research Fellowship (SURF) Symposium
Phonons represent the quantization of lattice vibration, responsible for heat transfer in semiconductors and dielectrics. Phonon heat conduction across interfaces is crucially important for the thermal management of real-life devices such as smartphones, electric vehicles, and satellites. Although recent studies have broadly investigated spectral phonon contribution to lattice thermal conductivity, the mechanism of phonon modal transport across interfaces is still not well-understood. Previous models, including the acoustic mismatch model (AMM) and diffuse mismatch model (DMM), only consider elastic process while neglecting inelastic phonon contributions. Herein, we employ spectral Non-Equilibrium Molecular Dynamics Simulation (NEMD) to probe the temperature and heat flux …
Deformation Behavior Of Al/A-Si Core-Shell Nanostructures,
2017
University of Arkansas, Fayetteville
Deformation Behavior Of Al/A-Si Core-Shell Nanostructures, Robert Andrew Fleming
Graduate Theses and Dissertations
Al/a-Si core-shell nanostructures (CSNs), consisting of a hemispherical Al core surrounded by a hard shell of a-Si, have been shown to display unusual mechanical behavior in response to compression loading. Most notably, these nanostructures exhibit substantial deformation recovery, even when loaded much beyond the elastic limit. Nanoindentation measurements revealed a unique mechanical response characterized by discontinuous signatures in the load-displacement data. In conjunction with the indentation signatures, nearly complete deformation recovery is observed. This behavior is attributed to dislocation nucleation and annihilation events enabled by the 3-dimensional confinement of the Al core. As the core confinement is reduced, either through …
Peptide-Directed Nanoparticle Synthesis With A Denovo Pd-Binding Sequence Fused To A Reporter Protein,
2017
University of Arkansas, Fayetteville
Peptide-Directed Nanoparticle Synthesis With A Denovo Pd-Binding Sequence Fused To A Reporter Protein, Rita Eloisa Tejada Vaprio
Graduate Theses and Dissertations
There is a need for low-cost nanoparticle materials in the context of new technologies for catalyst development. The purpose of this work was to recombinantly produce a 45- amino acid long metal binding peptide that is useful for nanoparticle synthesis. Using splicing by overlap extension PCR, a synthetic gene containing the fusion of the metal binding peptide with Green Fluorescent Protein (GFPUV) was constructed. The metal binding peptide, fused to reporter protein GFPUV, was expressed using high cell density fermentation. Palladium nanoparticles of an average diameter of 1.18 0.45 nm were synthesized by using the crude cell extract containing the …
Fabrication And Characterization Of A Mcro/Nanofluidic Platform For Electroporation.,
2017
University of Louisville
Fabrication And Characterization Of A Mcro/Nanofluidic Platform For Electroporation., Hanwen Yuan
Electronic Theses and Dissertations
For traditional electroporation devices, there are a number of problems associated with these devices such as insufficient understanding of its theoretical mechanism, low cell viability, inadequate electroporation efficiency, excess voltage applied to generate required electric field due to the large size of these devices and sample contamination. Although newly developed microfluidic electroporation devices have solved most of the above existing problems in traditional bulk electroporation devices, they appear to lack the ability to control the precise dose of biomolecules or genes transfecting into cells and, from a manufacturing perspective, the fabrication methods do not enable repeatable production of such devices …
Optimal Control-Based Inverse Determination Of Electrode Distribution For Electroosmotic Micromixer,
2017
Old Dominion University
Optimal Control-Based Inverse Determination Of Electrode Distribution For Electroosmotic Micromixer, Yuan Li, Yongbo Deng, Zhenyu Liu, Teng Zhou, Yihui Wu, Shizhi Qian
Mechanical & Aerospace Engineering Faculty Publications
This paper presents an optimal control-based inverse method used to determine the distribution of the electrodes for the electroosmotic micromixers with external driven flow from the inlet. Based on the optimal control method, one Dirichlet boundary control problem is constructed to inversely find the optimal distribution of the electrodes on the sidewalls of electroosmotic micromixers and achieve the acceptable mixing performance. After solving the boundary control problem, results are also provided to demonstrate the effectiveness of the proposed method; the step-shaped distribution of the external electric potential imposed on the sidewalls is obtained, and the electrodes with an interlaced arrangement …
Magnetic Field-Induced Intramolecular Cyclization As A Trigger For Nanoparticle-Based Delivery Systems.,
2017
University of Louisville
Magnetic Field-Induced Intramolecular Cyclization As A Trigger For Nanoparticle-Based Delivery Systems., Sara Katherine Biladeau
Electronic Theses and Dissertations
Magnetic nanoparticles (MNPs) are used in a variety of applications, including as agents for magnetic resonance imaging, generation of local hyperthermia, and as platforms for drug delivery. Iron-based MNPs are often coated with a shell, such as silica or gold, to increase biocompatibility for drug delivery applications. Many MNPs used for cancer therapy rely on either an internal trigger, such as a difference in pH, or an external trigger, such as light or an alternating magnetic field (AMF), to cause release of a payload, typically a chemotherapeutic drug. Internal triggers are appealing because drug release can be targeted to a …
Experiment-Based Quantitative Modeling For The Antibacterial Activity Of Silver Nanoparticles,
2017
University of Arkansas, Fayetteville
Experiment-Based Quantitative Modeling For The Antibacterial Activity Of Silver Nanoparticles, Mohammad Aminul Haque
Graduate Theses and Dissertations
Silver (Ag) has been well known for its antimicrobial activity for a long time. Recent research showed the potential of Ag nanoparticles as emerging antimicrobial agents. However, little quantitative analysis has been performed so far to decipher the mechanism of interaction between nanoparticles and bacteria. Here, a detailed analysis based on kinetic growth assay and colony forming unit assay has been carried out to study the antimicrobial effect of Ag nanoparticles against Escherichia coli (E. coli) bacteria. It was observed that the presence of Ag nanoparticles increased the lag time of bacterial growth while not affecting the maximum growth rate …
Characterization Of Nanoparticles Using Solid State Nanopores,
2017
University of Arkansas, Fayetteville
Characterization Of Nanoparticles Using Solid State Nanopores, Santoshi Nandivada
Graduate Theses and Dissertations
Solid state nanopores are widely used in detection of highly charged biomolecules like DNA and proteins. In this study, we use a solid state nanopore based device to characterize spherical nanoparticles to estimate their size and electrical charge using the principle of resistive pulse technique. The principle of resistive pulse technique is the method of counting and sizing particles suspended in a fluid medium, which are electrophoretically driven through a channel and produce current blockage signals due to giving rise to a change in its initial current. This change in current is denoted as a current blockage or as a …
