High-Performance Electrodes for a Hybrid Supercapacitor Derived from a Metal–Organic Framework/Graphene Composite
Not provided.
catalysis (heterogeneous), defects, membrane, carb↗
Engineering topics
Kumar, Satish
Publications and source records attributed to Kumar, Satish.
Spatial Mapping of Thermal Boundary Conductance at Metal–Molybdenum Diselenide Interfaces
Improving the thermal transport across interfaces is a necessary consideration for micro- and nanoelectronic devices and necessitates accurate measurement of the thermal boundary conductance (TBC) and understanding of transport mechanisms. Two-dimensional transition-metal dichalcogenides (TMDs) have been studied extensively for their electrical properties, including the metal–TMD electrical contact resistance, but the thermal properties of these interfaces are significantly less explored irrespective of their high importance in their electronic devices. We isolate individual islands of MoSe 2 grown by chemical vapor deposition using photolithography and correlate the 2D variation of TBC with optical microscope images of the MoSe 2 islands. We measure the 2D spatial variation of the TBC at metal–MoSe 2 –SiO 2 interfaces using a modified time-domain thermoreflectance (TDTR) technique, which requires much less time than full TDTR scans. The thermoreflectance signal at a single probe delay time is compared with a correlation curve, which enables us to estimate the change in the signal with respect to the TBC at the metal–MoSe 2 –SiO 2 interface as opposed to recording the decay of the thermoreflectance signal over delay times of several nanoseconds. The results show a higher TBC across the Ti–MoSe 2 –SiO 2 interface compared to Al–MoSe 2 –SiO 2 . An image-clustering method is developed to differentiate the TBC for different numbers of MoSe 2 layers, which reveals that the TBC in single-layer regions is higher than that in the bilayer. Finally, we perform traditional TDTR measurements over a range of delay times and verify that TBC is higher at the Ti–MoSe 2 –SiO 2 interface compared to Al–MoSe 2 –SiO 2 , highlighting the importance of the choice of metal for heat dissipation at electrical contacts in TMD devices.
22 interfacial↗
Phonon transport properties of two-dimensional electride Ca 2 N—A first-principles study
We investigate phonon transport in dicalcium nitride (Ca 2 N), an electride with two-dimensional confined electron layers, using first-principles density functional theory and the phonon Boltzmann transport equation. The in-plane (κ[100]) and out-of-plane (κ[001]) lattice thermal conductivities at 300 K are found to be 11.72 W m -1 K -1 and 2.50 W m -1 K -1 , respectively. Spectral analysis of lattice thermal conductivity shows that ~85% of $κ_{[100]}$ and $κ_{[001]}$ is accumulated by phonons with frequencies less than 5.5 THz and 2.5 THz, respectively. Modal decomposition of lattice thermal conductivity further reveals that the optical phonons contribute to ~68% and ~55% of overall $κ_{[100]}$ and $κ_{[001]}$, respectively. Phonon dispersion suggests that the large optical phonon contribution is a result of low frequency optical phonons with high group velocities and the lack of phonon bandgap between the acoustic and optical phonon branches. We find that the optical phonons with frequencies below ~5.5 THz have similar three-phonon phase space and scattering rates as acoustic phonons. Comparison of the contributions from emission and absorption processes reveals that the three-phonon phase space and scattering rates of phonons—optical or acoustic—with frequencies below 5.5 THz are largely dominated by absorption processes. We conclude that the large contribution to lattice thermal conductivity by optical phonons is due to the presence of multiple low frequency optical phonon modes with high group velocities and similar phase space and scattering rates as the acoustic phonons. This study provides the frequency and temperature dependent lattice thermal conductivity and insights into phonon transport in Ca 2 N, both of which have important implications for the development of Ca 2 N based devices.
36 MATERIALS SCIENCE↗
Final Report: Novel carbon fiber synthesis process based on Joule heating
Explore the source record for details and available documents.
32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
An (R{sup ′},S{sup ′})-norm fuzzy relative information measure and its applications in strategic decision-making
In this communication, we propose two quantities named ‘An (R{sup ′},S{sup ′})-norm directed divergence measure’ and ‘(R{sup ′},S{sup ′})-norm fuzzy directed divergence measure’, establish their validity and discuss their properties. Further, the performance of proposed divergence measure is compared with some existing measures through a numerical example. Finally, the application of proposed fuzzy directed divergence measure is given in strategic decision-making and the outcome is compared with other methods in literature.
97 MATHEMATICS AND COMPUTING↗
Molecular engineering of interphases in polymer/carbon nanotube composites to reach the limits of mechanical performance
Not Available
Pramanik, Chandrani↗
An (R, S)-norm fuzzy information measure with its applications in multiple-attribute decision-making
In this paper, we introduce a quantity measure which is called (R, S)-norm entropy and discuss some of its major properties with Shannon’s and other entropies in the literature. Based on this (R, S)-norm entropy, we have proposed a new (R, S)-norm fuzzy information measure and discussed its validity and properties. Further, we have given its comparison with other fuzzy information measures to prove its effectiveness. Attribute weights play an important role in multiple-attribute decision-making problems. In the present communication, two methods of determining the attribute weights are introduced. First is the case when the information regarding attribute weights is incompletely known or completely unknown and second is when we have partial information about attribute weights. For the first case, the extension of ordinary entropy weight method is used to calculate attribute weights and minimum entropy principle method based on solving a linear programming model is used in the second case. Finally, two methods are explained through numerical examples.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Synthesis, Photoluminescence Behavior of Green Light Emitting Tb(III) Complexes and Mechanistic Investigation of Energy Transfer Process
A series of five new terbium(III) ion complexes with 4,4-difluoro-1-phenylbutane-1,3-dione (HDPBD) and anciliary ligands was synthesized. The composition and properties of complexes were analyzed by elemental analysis, IR, NMR, powder X-ray diffaraction, TG-DTG and photoluminescence spectroscopy. These complexes exhibited ligand sensitized green emission at 546 nm associated with {sup 5}D{sub 4} → {sup 7}F{sub 5} transitions of terbium ion in the emission spectra. The photoluminescence study manifested that the organic ligands act as antenna and facilitate the absorbed energy to emitting levels of Tb(III) ion efficiently. The enhanced luminescence intensity and decay time of ternary C2-C5 complexes observed due to synergistic effect of anciliary ligands. The CIE color coordinates of complexes came under the green region of chromaticity diagram. The mechanistic investigation of intramolecular energy transfer in the complexes was discussed in detail. These terbium(III) complexes can be thrivingly used as one of the green component in light emitting material and in display devices. .
74 ATOMIC AND MOLECULAR PHYSICS↗
Influence of defects and doping on phonon transport properties of monolayer MoSe 2
Not provided.
Materials Science↗
Establishing a commercial building energy data framework for India
Buildings account for over 40% of the world’s energy consumption and are therefore a key contributor to a country’s energy as well as carbon budget. Understanding how buildings use energy is critical to understanding how related policies may impact energy use. Data enables decision making, and good quality data arms consumers with the tools to compare their energy performance to their peers, allowing them to differentiate their buildings in the real estate market on the basis of their energy footprint. Good quality data are also essential for policy makers to prioritize their energy saving strategies and track implementation. The United States’ Commercial Building Energy Consumption Survey (CBECS) is an example of a successful data framework that is highly useful for governmental and nongovernmental initiatives related to benchmarking energy forecasting, rating systems and metrics, and more. The Bureau of Energy Efficiency (BEE) in India developed the Energy Conservation Building Code (ECBC) and launched the Star Labeling program for a few energy-intensive building segments as a significant first step. However, a data driven policy framework for systematically targeting energy efficiency in both new construction and existing buildings has largely been missing. There is no quantifiable mechanism currently in place to track the impact of code adoption through regular reporting/survey of energy consumption in the commercial building stock. In this paper we present findings from our study that explored use cases and approaches for establishing a commercial buildings data framework for India.
32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
Effect of Metal Doping and Vacancies on the Thermal Conductivity of Monolayer Molybdenum Diselenide
It is well understood that defect engineering can give rise to exotic electronic properties in transition-metal dichalcogenides, but to this date, there is no detailed study to illustrate how defects can be engineered to tailor their thermal properties. Here, through combined experimental and theoretical approaches based on the first-principles density functional theory and Boltzmann transport equations, we have explored the effect of lattice vacancies and substitutional tungsten (W) doping on the thermal transport of the suspended molybdenum diselenide (MoSe2) monolayers grown by chemical vapor deposition (CVD). The results show that even though the isoelectronic substitution of the W atoms for Mo atoms in CVD-grown Mo0.82W018Se2 monolayers reduces the Se vacancy concentration by 50% compared to that found in the MoSe2 monolayers, the thermal conductivity remains intact in a wide temperature range. On the other hand, Se vacancies have a detrimental effect for both samples and more so in the Mo0.82W018Se2 monolayers, which results in thermal conductivity reduction up to 72% for a vacancy concentration of 4%. This is because the mass of the W atom is larger than that of the Mo atom, and missing a Se atom at a vacancy site results in a larger mass difference and therefore kinetic energy and potential energy difference. Furthermore, the monotonically increasing thermal conductivity with temperature for both systems at low temperatures indicates the importance of boundary scattering over defects and phonon–phonon scattering at these temperatures.
36 MATERIALS SCIENCE↗
Nanoscale Structure–Property Relationships of Polyacrylonitrile/CNT Composites as a Function of Polymer Crystallinity and CNT Diameter
Polyacrylonitrile (PAN)/carbon nanotube (CNT) composites are used as precursors for ultrastrong and lightweight carbon fibers. However, insights into the structure at the nanoscale and the relationships to mechanical and thermal properties have remained difficult to obtain. In this study, molecular dynamics simulation with accurate potentials and available experimental data were used to describe the influence of different degrees of PAN preorientation and CNT diameter on the atomic-scale structure and properties of the composites. The inclusion of CNTs in the polymer matrix is favored for an intermediate degree of PAN orientation and small CNT diameter whereas high PAN crystallinity and larger CNT diameter disfavor CNT inclusion. The glass transition at the CNT/PAN interface involves the release of rotational degrees of freedom of the polymer backbone and increased mobility of the protruding nitrile side groups in contact with the carbon nanotubes. The glass-transition temperature of the composite increases in correlation with the amount of CNT/polymer interfacial area per unit volume, i.e., in the presence of CNTs, for higher CNT volume fraction, and inversely with CNT diameter. The increase in glass-transition temperature upon CNT addition is larger for PAN of lower crystallinity than for PAN of higher crystallinity. Interfacial shear strengths of the composites are higher for CNTs of smaller diameter and for PAN with preorientation, in correlation with more favorable CNT inclusion energies. The lowest interfacial shear strength was observed in amorphous PAN for the same CNT diameter. PAN with ~75% crystallinity exhibited hexagonal patterns of nitrile groups near and far from the CNT interface which could influence carbonization into regular graphitic structures. The results illustrate the feasibility of near-quantitative insights into macroscale properties of polymer/CNT composites from simulations of nanometer-scale composite domains. Guidance is most effective when key assumptions in experiment and simulation are closely aligned, such as exfoliation versus bundling of CNTs, size, type, potential defects of CNTs, and precise measures for polymer crystallinity.
Materials Science↗
Review of Building Data Frameworks across Countries: Lessons for India
The report outlines the initial explorations carried out by LBNL on available examples of energy data collection frameworks for buildings. Specifically, this monograph deals with European experience in the buildings sector, the US experience in the commercial buildings sector, and examples of data collection effort in Singapore and China to capture the Asian experience in the commercial sector. The review also provides a summary of the past efforts in India to collect and use commercial building energy data and its strengths and weaknesses. The overall aim of this activity is to help understand the use cases that drive the granularity of data being collected and the range of methodologies adopted for the data collection effort. This review is a key input and reference for developing a data collection framework for India, and also clarifies general thinking on the institutional structure that may be amenable for data collection effort to match the needs and requirements of commercial building sector in India.
32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
The Role of Interfacial Electronic Properties on Phonon Transport in Two-Dimensional MoS 2 on Metal Substrates
In this paper, we investigate the role of interfacial electronic properties on the phonon transport in two-dimensional MoS 2 adsorbed on metal substrates (Au and Sc) using first-principles density functional theory and the atomistic Green’s function method. Our study reveals that the different degree of orbital hybridization and electronic charge distribution between MoS 2 and metal substrates play a significant role in determining the overall phonon–phonon coupling and phonon transmission. The charge transfer caused by the adsorption of MoS 2 on Sc substrate can significantly weaken the Mo–S bond strength and change the phonon properties of MoS 2 , which result in a significant change in thermal boundary conductance (TBC) from one lattice-stacking configuration to another for same metallic substrate. In a lattice-stacking configuration of MoS 2 /Sc, weakening of the Mo–S bond strength due to charge redistribution results in decrease in the force constant between Mo and S atoms and substantial redistribution of phonon density of states to low-frequency region which affects overall phonon transmission leading to 60% decrease in TBC compared to another configuration of MoS 2 /Sc. Strong chemical coupling between MoS 2 and the Sc substrate leads to a significantly (~19 times) higher TBC than that of the weakly bound MoS 2 /Au system. Our findings demonstrate the inherent connection among the interfacial electronic structure, the phonon distribution, and TBC, which helps us understand the mechanism of phonon transport at the MoS 2 /metal interfaces. Finally, the results provide insights for the future design of MoS 2 -based electronics and a way of enhancing heat dissipation at the interfaces of MoS 2 -based nanoelectronic devices.
36 MATERIALS SCIENCE↗
Carbon Nanotube Dispersion in Solvents and Polymer Solutions: Mechanisms, Assembly, and Preferences
Debundling and dispersion of carbon nanotubes (CNTs) in polymer solutions play a major role in the preparation of carbon nanofibers due to early effects on interfacial ordering and mechanical properties. A roadblock toward ultrastrong fibers is the difficulty to achieve homogeneous dispersions of CNTs in polyacrylonitrile (PAN) and poly(methyl methacrylate) (PMMA) precursor solutions in solvents such as dimethyl sulfoxide (DMSO), N,N-dimethylacetamide (DMAc), and N,N-dimethylformamide (DMF). In this contribution, molecular dynamics simulations with accurate interatomic potentials for graphitic materials that include virtual π electrons are reported to analyze the interaction of pristine single wall CNTs with the solvents and polymer solutions at 25 °C. The results explain the barriers toward dispersion of SWCNTs and quantify CNT-solvent, polymer-solvent, as well as CNT-polymer interactions in atomic detail. Debundling of CNTs is overall endothermic and unfavorable with dispersion energies of +20 to +30 mJ/m 2 in the pure solvents, + 20 to +40 mJ/m 2 in PAN solutions, and +20 to +60 mJ/m 2 in PMMA solutions. Differences arise due to molecular geometry, polar, van der Waals, and CH-π interactions. Among the pure solvents, DMF restricts CNT dispersion less due to the planar geometry and stronger van der Waals interactions. PAN and PMMA interact favorably with the pure solvents with dissolution energies of -0.7 to -1.1 kcal per mole monomer and -1.5 to -2.2 kcal per mole monomer, respectively. Adsorption of PMMA onto CNTs is stronger than that of PAN in all solvents as the molecular geometry enables more van der Waals contacts between alkyl groups and the CNT surface. Polar side groups in both polymers prefer interactions with the polar solvents. Higher polymer concentrations in solution lead to polymer aggregation via alkyl groups and reduce adsorption onto CNTs. PAN and PMMA solutions in DMSO and dilute solutions in DMF support CNT dispersion more than other combinations whereby the polymers significantly adsorb onto CNTs in DMSO solution. The observations by molecular simulations are consistent with available experimental data and solubility parameters and aid in the design of carbon nanofibers. The methods can be applied to other multiphase graphitic materials.
Chemistry↗
Establishing a Commercial Buildings Energy Data Framework for India: A Comprehensive Look at Data Collection Approaches, Use Cases and Institutions
Enhancing energy efficiency of the commercial building stock is an important aspect of any national energy policy. Understanding how buildings use energy is critical to formulating any new policy that may impact energy use, underscoring the importance of credible data. Data enables informed decision making and good quality data is essential for policy makers to prioritize energy saving strategies and track implementation. Given the uniqueness of the buildings sector and challenges to collecting relevant energy data, this study characterizes various elements involved in pertinent data collection and management, with the specific focus on well-defined data requirements, appropriate methodologies and processes, feasible data collection mechanisms, and approaches to institutionalizing the collection process. This report starts with a comprehensive review of available examples of energy data collection frameworks for buildings across different countries. The review covers the U.S. experience in the commercial buildings sector, the European experience in the buildings sector and other data collection initiatives in Singapore and China to capture the more systematic efforts in Asia in the commercial sector. To provide context, the review includes a summary and status of disparate efforts in India to collect and use commercial building energy data. Using this review as a key input, the study developed a data collection framework for India with specific consideration to relevant use cases. Continuing with the framework for data collection, this study outlines the key performance indicators applicable to the use cases and their collection feasibility, as well as immediate priorities of the participating stakeholders. It also discusses potential considerations for data collection and the possible approaches for survey design. With the specific purpose of laying out the possible ways to structure and organize data collection institutionally, the study collates existing mechanisms to analyze building energy performance in India and opportunities for standardizing data collection. This report describes the existing capacities and resources for establishing an institutional framework for data collection, the legislation and mandates that support such activity, and identifies roles and responsibilities of the relevant ministries and organizations. Finally, the study presents conclusions and identifies two major data collection strategies within the existing legal framework.
32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
Investigation of phonon transport and thermal boundary conductance at the interface of functionalized SWCNT and poly (ether-ketone)
Carbon nanostructures such as carbon nanotube (CNT), graphene, and carbon fibers can be used as fillers in amorphous polymers to improve their thermal properties. In this study, the effect of covalent bonding of CNT with poly(ether ketone) (PEK) on interfacial thermal interactions is investigated using non-equilibrium molecular dynamics simulations. The number of covalent bonds between (20, 20) CNT and PEK is varied in the range of 0–80 (0%–6.25%), and the thermal boundary conductance is computed. The analysis reveals that covalent functionalization of CNT atoms can enhance the thermal boundary conductance by an order of magnitude compared to the non-functionalized CNT-PEK interface at a high degree of CNT functionalization. Besides strengthening the thermal coupling, covalent functionalization is also shown to modify the phonon spectra of CNT. The transient spectral energy analysis shows that the crosslinks cause faster energy exchange from CNT to PEK in different frequency bands. The oxygen atom of hydroxyl group of PEK contributes energy transfer in the low frequency band, while aromatic and carbonyl carbon atoms play a more significant role in high frequency bands. In addition, by analyzing the relaxation time of the spectral temperature of different frequency bands of CNT, it is revealed that with increasing number of bonds, both lower frequency vibrational modes and higher frequency modes efficiently couple across the CNT-PEK interface and contribute in thermal energy transfer from CNT to the matrix.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
A Retrospective Comparison of Ultrasound-Assisted Catheter-Directed Thrombolysis and Catheter-Directed Thrombolysis Alone for Treatment of Proximal Deep Vein Thrombosis
BackgroundRecent studies have suggested that catheter-directed thrombolysis (CDT) reduces development of post-thrombotic syndrome (PTS). Ultrasound-assisted CDT (USCDT) might enhance the efficiency of thrombolysis. We aimed to compare USCDT with CDT on efficacy, safety, development of PTS, and quality of life after long-term follow-up.MethodsWe describe a retrospective case series of 94 consecutive patients admitted with iliofemoral or more proximal deep vein thrombosis (DVT) to the University Hospital from 2002 to 2011, treated either with CDT or USCDT. Scheduled follow-up visits took place between April 2013 and January 2014. Venography measured the degree of residual luminal obstruction of the affected veins. Each patient completed the Short Form 36-item health survey assessment and the Venous Insufficiency Epidemiological and Economic Study-Quality of Life/Symptoms questionnaires. PTS was assessed using the Villalta scale.ResultsRisk factors of DVT were equally distributed between groups. In the USCDT group, we observed a significant decline in the duration of thrombolytic treatment (<48 h: 27 vs. 10 %), shortened hospital stay (median 6.0 days (IQR 5.0–9.0) vs. 8.0 (IQR 5.8–12.0)), and less implantation of (intravenous) stents (30 vs. 55 %). There was no difference in patency (76 vs. 79 % fully patent), prevalence of PTS (52 vs. 55 %), or quality of life between groups after long-term follow-up (median 65 months, range: 15–141).ConclusionsIn this observational study, USCDT was associated with shortened treatment duration, shorter hospital stay, and less intravenous stenting, compared to CDT alone without affecting the long-term prevalence of PTS or quality of life.
62 RADIOLOGY AND NUCLEAR MEDICINE↗