The prediction of the heats formation group IV and VI metal oxide monomers dimers with coupled cluster CCSD(T) method has been improved by using Kohn-Sham density functional theory (DFT) Brueckner orbitals for initial wave function. valence core-valence contributions to total atomization energies CrO3 monomer dimer are predicted be significantly larger than when Hartree-Fock (HF) orbitals. heat CCSD(T)/PW91 is consistent previous calculations including high-order corrections beyond agrees...

Syntheses of porous organic cages (POCs) represent an important synthetic puzzle in dynamic covalent chemistry-based self-sorting. Improved understanding the formation mechanisms POCs can lead to control and rational design with desired functionality. Herein, we explore imine-based using time-resolved electrospray mass spectrometry electronic structure calculations at density functional theory correlated molecular orbital levels. We found that synthesis [4 + 6] cycloimine cage CC3-R [2 3]...

Eu-DOBDC metal–organic frameworks (MOFs) have demonstrated capabilities in the adsorption of acid gases, indicating that other rare earth (RE)-DOBDC MOFs are promising candidates for similar applications. To investigate entire suite RE-DOBDC MOFs, density functional theory (DFT) simulations bulk periodic and cluster structure models were used to predict gas adsorption. Cluster M(L)3, L = OOCH–, BDC–, DOBDC–, calculate binding enthalpies NO2, SO2, H2O directly metal sites, whereas DFT...

Electronic structure calculations at the density functional theory/B3LYP level (selectively benchmarked by CCSD(T)) were performed on neutral and protonated monomer dimer clusters of vanadium oxide (VxOy) a cluster model TiO2 support to predict first steps in mechanism selective catalytic reduction (SCR) nitric ammonia. The structures are based experimental NMR measurements. step is Lewis acid–base addition NH3 site for formation an "NH4+" surface. Different proton transfer pathways, which...

An extensive correlated molecular orbital theory study of the reactions CO2 with a range substituted amines and H2O in gas phase aqueous solution was performed at G3(MP2) level self-consistent reaction field approach. The calculations were benchmarked CCSD(T)/CBS for NH3 reactions. A catalytic reduces energy barrier more than formation H2NCOOH H2CO3. In solution, barriers to form both H2CO3 are reduced, HCO3- possible one amine present H2NCOO- only two amines. Further HNCO urea via Bazarov...

Abstract Only the neutral tetrafluorides of Ce, Pr, and Tb as well [LnF 7 ] 3− anions Dy Nd, with metal in +IV oxidation state, have been previously reported. We report our attempts to extend row lanthanide through reaction laser‐ablated atoms fluorine their stabilization characterization by matrix‐isolation IR spectroscopy. In addition above three tetrafluorides, we found two new 3 NdF 4 DyF , both which are extends this state metals. Our experimental results supported quantum‐chemical...

High-performance RF-LDMOS, medium voltage (8-12V), and high (20-40V) NLDMOS PLDMOS devices, integrated in a modular 0.18 mum analog CMOS/RFCMOS technology platform, are described. Device design, process integration, manufacturability, reliability issues discussed. These devices among the highest performance their class. The successful integration of these has enabled us to address our roadmap growing wireless, analog, mixed-signal, power management markets

We have performed an extensive computational investigation of the potential energy surfaces for reactions SOx (x = 2 or 3) with H2S and H2O in gas phase aqueous solution at CCSD(T)/CBS level theory plus a self-consistent reaction field approach. Formation gas-phase H2SO4 from hydrolysis SO3 lower temperatures requires presence additional water molecules. When waters are introduced, barrier formation is significantly reduced, barrierless transition occurs only three excess as well solution....

In nanoparticle-assisted photothermal microscopy, absorption of radiation by a nanoparticle is followed nonradiative relaxation, which leads to changes in the surrounding medium temperature, pressure, and density. Under harmonically modulated irradiation, finite heat diffusion rate causes phase delay between thermal oscillation at location relative that surface. The averaged over probe laser volume can be measured concomitantly with amplitude detected power modulation. this study we show...

The addition of NO2 to Group IV (MO2)n and VI (MO3)n (n = 1-3) nanoclusters was studied using both density functional theory (DFT) coupled cluster (CCSD(T)). structures overall binding energetics were predicted for Lewis acid-base without transfer spin (a physisorption-type process) the formation either cluster-ONO (HONO-like or bidentate bonding) NO3- where is transferred metal oxide clusters chemisorption-type process). Only chemisorption be thermodynamically allowed at temperatures ≥298 K...

Ad-hoc growth of single-phase-connected distributed energy resources, such as solar generation and electric vehicles, can lead to network unbalance with negative consequences on the quality efficiency electricity supply. Case-studies are presented for a substation in Madeira, Portugal an EV charging facility Pasadena, California. These case studies show that phase imbalance happen due large amount (DG) vehicle (EV) integration. We conducted stylized load-flow analysis radial distribution...

We describe modular voltage and current isolation schemes in a Power Management Integrated Circuit (PMIC) silicon platform. The reduces the power dissipation during switching at high side driver. It also suppresses cross talk between devices up to 60V several Amps, sensitive analog/digital circuitry on same chip. Standard, buried layer Isolated Drain allow tradeoff level process complexity of different suppression ratios 10^-7 vicinity or better if guard rings are combined.

An iodine-mediated hydration reaction of alkynes serves as a green alternative to metal-catalyzed procedures. Previous work has shown that this method works well with terminal on keto-functionalized scaffolds, including 1,3-dicarbonyls and their heteroatom analogues. It was hypothesized the proceeds through 5- exo-dig neighboring group participation (NGP) cyclization an α-iodo intermediate. The described herein probes existence intermediate NMR investigations explores scope process internal...

A study of gas turbine engines is an important component integrated thermodynamics and fluid mechanics two-course sequence at the United States Military Academy (USMA). Owing to ubiquity turbines in military use, graduating cadets will encounter a variety these throughout their careers. Especially for this unique population, it engineering students be familiar with operation applications turbines. Experimental analysis functional auxiliary power unit (APU) from Army utility helicopter has...

Transition metal oxide (TMO) clusters are being studied for their ability to absorb acid gases generated by energy production processes. The interaction of SO3, a byproduct common industrial processes, with group 4 (Ti, Zr, and Hf) nanoclusters, has been predicted using electronic structure methods. calculations were done at the density functional theory (DFT) correlated molecular orbital coupled cluster singles doubles CCSD(T) levels. There is reasonable agreement between DFT/ωB97x-D...

Dinuclear perchlorate complexes of uranium, neptunium, and plutonium were characterized by reactivity DFT, with results revealing structures containing pentavalent, hexavalent, heptavalent actinyls, actinyl-actinyl interactions (AAIs). Electrospray ionization produced native [(AnO2)2(ClO4)3]- for An:An = U:U, Np:Np, Pu:Pu, Np:Pu, which are intuitively formulated as actinyl(V) perchlorates. However, DFT identified lower-energy [(AnO2)(AnO3)(ClO4)2(ClO3)]- comprising a fragmented to ClO3,...

This work examines and compares two proven techniques for assessing key characteristics of liquid sprays combustion applications: shadowgraphy time-averaged X-ray computed tomography (CT). Atomization has applications in as it can improve fuel efficiency, increase heat release, decrease pollutant emissions. To the design injection nozzles, ability to conduct accurate analyses is crucial. Key spray, such mean particle diameter, spray-cone angle, mass distribution, penetration length give...

Teaching electrical network control problems, such as droop in power systems, is challenging (in part) because systems are difficult to effectively visualize. Existing approaches do not generally provide students with an effective, intuitive understanding of the concepts. To address this problem, paper describes a mechanical grid simulator, MechGrid, and development distributed primary frequency (droop) system for MechGrid. This provides opportunity hands-on exploratory lab experiments...

Abstract Industrial Advisory Board Open Forum(university) uses its engineering industrial advisory board in a unique fashion which is helpfulfor students, fun for the members, and useful faculty university. During oneof regular meetings, (university) arranges an Forum Panelwhere students are encouraged to ask members any questions they may have. Thesequestions cover very broad range of student interests including example how get aninternship, what industry looking when hiring new graduates,...

The Astrophysics community has shown great interest in using Star Shades to search for extra-solar planets while avoiding interference from the light coming directly stars they orbit. We have examined idea of performing in-space assembly a candidate Shade structure commercially available technology, as opposed heritage technique deploying complex folded composed thin, paper-like layers. In-space allows mission benefit operational flexibility and on-orbit verification, employing commercial...