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Articles 271 - 300 of 737
Full-Text Articles in Architectural Engineering
Classical Molecular Dynamics Study For Defect Sink Behavior In Oxide Dispersed Strengthened Alloys, M. Mustafa Azeem, Zhongyu Li, Qingyu Wang, Qazi Muhammad Nouman Amjad, Muhammad Zubair, O. M.H. Ahmed
Classical Molecular Dynamics Study For Defect Sink Behavior In Oxide Dispersed Strengthened Alloys, M. Mustafa Azeem, Zhongyu Li, Qingyu Wang, Qazi Muhammad Nouman Amjad, Muhammad Zubair, O. M.H. Ahmed
Civil, Architectural and Environmental Engineering Faculty Research & Creative Works
Oxide Dispersed Strengthened (ODS) alloys are considered as a potential candidate for future generation reactors and can even be graded as better radiation resistant materials than the ones already in use. Molecular dynamics (MD) simulation study for defect sinks properties of ODS alloys have been investigated at 700K using LAMMPS (Atomic/Molecular massively parallel simulator software. SRIM (stopping range of ions in matter) code was used to see the approximate range of the ions and damage cascade profile. It has been observed that the oxide particle attracts vacancies/interstitials produced in the base matrix near the interface. The modeled structure looked amorphous …
Dermal Uptake Of Nicotine From Air And Clothing: Experimental Verification, G. Bekö, Glenn Morrison, C. J. Weschler, H. M. Koch, C. Pälmke, T. Salthammer, T. Schripp, A. Eftekhari, J. Toftum, G. Clausen
Dermal Uptake Of Nicotine From Air And Clothing: Experimental Verification, G. Bekö, Glenn Morrison, C. J. Weschler, H. M. Koch, C. Pälmke, T. Salthammer, T. Schripp, A. Eftekhari, J. Toftum, G. Clausen
Civil, Architectural and Environmental Engineering Faculty Research & Creative Works
This study aims to elucidate in greater detail the dermal uptake of nicotine from air or from nicotine-exposed clothes, which was demonstrated recently in a preliminary study. Six non-smoking participants were exposed to gaseous nicotine (between 236 and 304 μg/m3) over 5 hours while breathing clean air through a hood. Four of the participants wore only shorts and 2 wore a set of clean clothes. One week later, 2 of the bare-skinned participants were again exposed in the chamber, but they showered immediately after exposure instead of the following morning. The 2 participants who wore clean clothes on week 1 …
The Bridge Newsletter Spring 2018, Missouri University Of Science And Technology
The Bridge Newsletter Spring 2018, Missouri University Of Science And Technology
The Bridge Newsletter
-Steel Bridge Design Team takes first at ASCE student conference
-Sneed helps lead study abroad course
-ACML gifts
-Schonberg named Fulbright Chair
2018 Scholarly Productivity Report, Missouri University Of Science And Technology
2018 Scholarly Productivity Report, Missouri University Of Science And Technology
Civil, Architectural and Environmental Engineering Scholarly Productivity Reports
No abstract provided.
Partitioning Of Pcbs From Air To Clothing Materials In A Danish Apartment, Glenn Morrison, H. V. Andersen, L. Gunnarsen, D. Varol, E. Uhde, B. Kolarik
Partitioning Of Pcbs From Air To Clothing Materials In A Danish Apartment, Glenn Morrison, H. V. Andersen, L. Gunnarsen, D. Varol, E. Uhde, B. Kolarik
Civil, Architectural and Environmental Engineering Faculty Research & Creative Works
Polychlorinated biphenyl (PCB) contamination of buildings continues to pose an exposure threat, even decades after their application in the form of calks and other building materials. In this research, we investigate the ability of clothing to sorb PCBs from contaminated air and thereby influence exposure. The equilibrium concentration of PCB-28 and PCB-52 was quantified for nine used clothing fabrics exposed for 56 days to air in a Danish apartment contaminated with PCBs. Fabric materials included pure materials such as cotton and polyester, or blends of polyester, cotton, viscose/rayon, and/or elastane. Air concentrations were fairly stable over the experimental period, with …
The Thermal Effects Of Daylighting In An Energy Efficient Home, Thomas Glenn Yarbrough Ii
The Thermal Effects Of Daylighting In An Energy Efficient Home, Thomas Glenn Yarbrough Ii
Masters Theses
"Current trends in building design and construction emphasize the use of natural daylighting to illuminate a building's interior. This study investigated the energy savings that could be obtained through the use of daylighting compared to additional heating and cooling loads attributed to the glazing required for daylighting. The study, through a combination of experimentation and computer model validation, aimed to determine energy saved from daylighting through illumination metering during a nine-month study period. Energy usage trends during this period were observed using circuit-level monitoring equipment. It was determined that, at select times of the year, energy used to account for …
Metabolism And Photolysis Of 2,4-Dinitroanisole In Arabidopsis, Hunter W. Schroer, Xueshu Li, Hans Joachim Lehmler, Craig L. Just
Metabolism And Photolysis Of 2,4-Dinitroanisole In Arabidopsis, Hunter W. Schroer, Xueshu Li, Hans Joachim Lehmler, Craig L. Just
Civil, Architectural and Environmental Engineering Faculty Research & Creative Works
New insensitive munitions explosives, including 2,4-dinitroanisole (DNAN), are replacing traditional explosive compounds to protect soldiers and simplify transport logistics. Despite the occupational safety benefits of these new explosives, feasible strategies for cleaning up DNAN from soil and water have not been developed. Here, we evaluate the metabolism of DNAN by the model plant Arabidopsis to determine whether phytoremediation can be used to clean up contaminated sites. Furthermore, we evaluate the role of photodegradation of DNAN and its plant metabolites within Arabidopsis leaves to determine the potential impact of photolysis on the phytoremediation of contaminants. When exposed to DNAN for three …
Rheological Properties Considering The Effect Of Aggregates On Concrete Slump Flow, Tae Yong Shin, Jae Hong Kim, Seong Ho Han
Rheological Properties Considering The Effect Of Aggregates On Concrete Slump Flow, Tae Yong Shin, Jae Hong Kim, Seong Ho Han
Civil, Architectural and Environmental Engineering Faculty Research & Creative Works
Rheology of concrete allows us to understand the flow behavior of concrete and further extend the quantitative evaluation of its construction performance. The use of a concrete rheometer is promising for the purpose but sometimes limited high associated cost and procedure complexity. This study proposes a simulation-based model that correlates the slump flow test results to a concrete's rheological properties, allowing quantitative evaluation through this simple method. The proposed model is based on single-fluid simulation using the volume-of-fluid method, with an extension to accommodate the partial segregation of coarse aggregates. Either the channel flow or the L-shaped panel filling of …
How We Compute N Matters To Estimates Of Mixing In Stratified Flows, Robert S. Arthur, Subhas K. Venayagamoorthy, Jeffrey R. Koseff, Oliver B. Fringer
How We Compute N Matters To Estimates Of Mixing In Stratified Flows, Robert S. Arthur, Subhas K. Venayagamoorthy, Jeffrey R. Koseff, Oliver B. Fringer
Civil, Architectural and Environmental Engineering Faculty Research & Creative Works
Most commonly used models for turbulent mixing in the ocean rely on a background stratification against which turbulence must work to stir the fluid. While this background stratification is typically well defined in idealized numerical models, it is more difficult to capture in observations. Here, a potential discrepancy in ocean mixing estimates due to the chosen calculation of the background stratification is explored using direct numerical simulation data of breaking internal waves on slopes. Two different methods for computing the buoyancy frequency, one based on a three-dimensionally sorted density field (often used in numerical models) and the other based on …
On The Propagation Of Gravity Currents Over And Through A Submerged Array Of Circular Cylinders, Jian Zhou, Claudia Cenedese, Tim Williams, Megan Ball, Subhas K. Venayagamoorthy, Roger I. Nokes
On The Propagation Of Gravity Currents Over And Through A Submerged Array Of Circular Cylinders, Jian Zhou, Claudia Cenedese, Tim Williams, Megan Ball, Subhas K. Venayagamoorthy, Roger I. Nokes
Civil, Architectural and Environmental Engineering Faculty Research & Creative Works
The propagation of full-depth lock-exchange bottom gravity currents past a submerged array of circular cylinders is investigated using laboratory experiments and large eddy simulations. Firstly, to investigate the front velocity of gravity currents across the whole range of array density (i.e. the volume fraction of solids), the array is densified from a flatbed towards a solid slab under a particular submergence ratio, where is the flow depth and is the array height. The time-averaged front velocity in the slumping phase of the gravity current is found to first decrease and then increase with increasing. Next, a new geometrical framework consisting …
A Modeling Enterprise For Chemistry Of Indoor Environments (Cie), G. C. Morrison, N. Carslaw, M. S. Waring
A Modeling Enterprise For Chemistry Of Indoor Environments (Cie), G. C. Morrison, N. Carslaw, M. S. Waring
Civil, Architectural and Environmental Engineering Faculty Research & Creative Works
No abstract provided.
Dermal Uptake Of Benzophenone-3 From Clothing, Glenn C. Morrison, Gabriel Bekö, Charles J. Weschler, Tobias Schripp, Tunga Salthammer, Jonathan Hill, Anna Maria Andersson, Jørn Toftum, Geo Clausen, Hanne Frederiksen
Dermal Uptake Of Benzophenone-3 From Clothing, Glenn C. Morrison, Gabriel Bekö, Charles J. Weschler, Tobias Schripp, Tunga Salthammer, Jonathan Hill, Anna Maria Andersson, Jørn Toftum, Geo Clausen, Hanne Frederiksen
Civil, Architectural and Environmental Engineering Faculty Research & Creative Works
Benzophenone-3 (also known as BP-3 or oxybenzone) is added to sunscreens, plastics, and some coatings to filter UV radiation. The suspected endocrine disruptor BP-3 has been detected in the air and settled dust of homes and is expected to redistribute from its original sources to other indoor compartments, including clothing. Given its physical and chemical properties, we hypothesized that dermal uptake from clothing could contribute to the body burden of this compound. First, cotton shirts were exposed to air at an elevated concentration of BP-3 for 32 days; the final air concentration was 4.4 μg/m3. Next, three participants wore the …
The Bridge Newsletter Winter 2017, Missouri University Of Science And Technology
The Bridge Newsletter Winter 2017, Missouri University Of Science And Technology
The Bridge Newsletter
-Hands-on experience in concrete materials research and construction practices
-Making ACML progress
-Taos bridge project
Measuring Rheological Properties Of Cement Pastes: Most Common Techniques, Procedures And Challenges, Dimitri Feys, Rolands Cepuritis, Stefan Jacobsen, Karel Lesage, Egor Secrieru, Ammar Yahia
Measuring Rheological Properties Of Cement Pastes: Most Common Techniques, Procedures And Challenges, Dimitri Feys, Rolands Cepuritis, Stefan Jacobsen, Karel Lesage, Egor Secrieru, Ammar Yahia
Civil, Architectural and Environmental Engineering Faculty Research & Creative Works
The Science of Rheology is Increasingly Used to Describe the Properties of Fresh Cement Paste. Compared to Standard Workability Tests, Rheological Properties Allow for More Fundamental Investigation, More Precise Phenomenological Description of Flow Properties and Serve as Input for Numerical Simulations. Standard Commercially Available Rheometers Are Typically Used to Perform Those Measurements. However, the Results of the Measurement Depend on the Geometry, Testing Procedure and a Number of Potential Artefacts. This Technical Letter Describes the Most Common Techniques and Procedures Used to Assess the Rheological Properties of Cement Paste, as Well as Challenges during Measurements and Actions to Counter These …
Impact Of Surface Ozone Interactions On Indoor Air Chemistry: A Modeling Study, M. Kruza, A. C. Lewis, G. C. Morrison, N. Carslaw
Impact Of Surface Ozone Interactions On Indoor Air Chemistry: A Modeling Study, M. Kruza, A. C. Lewis, G. C. Morrison, N. Carslaw
Civil, Architectural and Environmental Engineering Faculty Research & Creative Works
An INdoor air Detailed Chemical Model was developed to investigate the impact of ozone reactions with indoor surfaces (including occupants), on indoor air chemistry in simulated apartments subject to ambient air pollution. The results are consistent with experimental studies showing that approximately 80% of ozone indoors is lost through deposition to surfaces. The human body removes ozone most effectively from indoor air per square meter of surface, but the most significant surfaces for C6-C10 aldehyde formation are soft furniture and painted walls owing to their large internal surfaces. Mixing ratios of between 8 and 11 ppb of C6-C10 aldehydes are …
Dermal Uptake Of Phthalates From Clothing: Comparison Of Model To Human Participant Results, Glenn Morrison, C. J. Weschler, G. Bekö
Dermal Uptake Of Phthalates From Clothing: Comparison Of Model To Human Participant Results, Glenn Morrison, C. J. Weschler, G. Bekö
Civil, Architectural and Environmental Engineering Faculty Research & Creative Works
In this research, we extend a model of transdermal uptake of phthalates to include a layer of clothing. When compared with experimental results, this model better estimates dermal uptake of diethyl phthalate and di-n-butyl phthalate (DnBP) than a previous model. The model predictions are consistent with the observation that previously exposed clothing can increase dermal uptake over that observed in bare-skin participants for the same exposure air concentrations. The model predicts that dermal uptake from clothing of DnBP is a substantial fraction of total uptake from all sources of exposure. For compounds that have high dermal permeability coefficients, dermal uptake …
Numerical Simulations Of Intrusive Gravity Currents Interacting With A Bottom-Mounted Obstacle In A Continuously Stratified Ambient, Jian Zhou, Subhas K. Venayagamoorthy
Numerical Simulations Of Intrusive Gravity Currents Interacting With A Bottom-Mounted Obstacle In A Continuously Stratified Ambient, Jian Zhou, Subhas K. Venayagamoorthy
Civil, Architectural and Environmental Engineering Faculty Research & Creative Works
In this study, the flow dynamics of intrusive gravity currents past a bottom-mounted obstacle were investigated using highly resolved numerical simulations. The propagation dynamics of a classic intrusive gravity current was first simulated in order to validate the numerical model with previous laboratory experiments. A bottom-mounted obstacle with a varying non-dimensional height of D~ = D/ H, where D is the obstacle height and H is the total flow depth, was then added to the problem in order to study the downstream flow pattern of the intrusive gravity current. For short obstacles, the intrusion re-established itself downstream without much distortion. …
Measurements Of Dermal Uptake Of Nicotine Directly From Air And Clothing, G. Bekö, Glenn Morrison, C. J. Weschler, H. M. Koch, C. Pälmke, T. Salthammer, T. Schripp, J. Toftum, G. Clausen
Measurements Of Dermal Uptake Of Nicotine Directly From Air And Clothing, G. Bekö, Glenn Morrison, C. J. Weschler, H. M. Koch, C. Pälmke, T. Salthammer, T. Schripp, J. Toftum, G. Clausen
Civil, Architectural and Environmental Engineering Faculty Research & Creative Works
In this preliminary study, we have investigated whether dermal uptake of nicotine directly from air or indirectly from clothing can be a meaningful exposure pathway. Two participants wearing only shorts and a third participant wearing clean cotton clothes were exposed to environmental tobacco smoke (ETS), generated by mechanically "smoking" cigarettes, for three hours in a chamber while breathing clean air from head-enveloping hoods. The average nicotine concentration (420 μg/m3) was comparable to the highest levels reported for smoking sections of pubs. Urine samples were collected immediately before exposure and 60-hour post-exposure for bare-skinned participants. For the clothed participant, post-exposure urine …
Biotransformation Of 2,4-Dinitroanisole By A Fungal Penicillium Sp, Hunter W. Schroer, Kathryn L. Langenfeld, Xueshu Li, Hans Joachim Lehmler, Craig L. Just
Biotransformation Of 2,4-Dinitroanisole By A Fungal Penicillium Sp, Hunter W. Schroer, Kathryn L. Langenfeld, Xueshu Li, Hans Joachim Lehmler, Craig L. Just
Civil, Architectural and Environmental Engineering Faculty Research & Creative Works
Insensitive munitions explosives are new formulations that are less prone to unintended detonation compared to traditional explosives. While these formulations have safety benefits, the individual constituents, such as 2,4-dinitroanisole (DNAN), have an unknown ecosystem fate with potentially toxic impacts to flora and fauna exposed to DNAN and/or its metabolites. Fungi may be useful in remediation and have been shown to degrade traditional nitroaromatic explosives, such as 2,4,6-trinitrotoluene and 2,4-dinitrotoluene, that are structurally similar to DNAN. In this study, a fungal Penicillium sp., isolated from willow trees and designated strain KH1, was shown to degrade DNAN in solution within 14 days. …
The Bridge Newsletter Spring 2017, Missouri University Of Science And Technology
The Bridge Newsletter Spring 2017, Missouri University Of Science And Technology
The Bridge Newsletter
-Bayless retires
-Lifesaving flood relief
-Asphalt expert joins S&T
-First Prakash Lecture
Development Of Vegetation-Pervious Concrete In Grid Beam System For Soil Slope Protection, Xiaohua Bao, Wenyu Liao, Zhijun Dong, Shanyong Wang, Waiching Tang
Development Of Vegetation-Pervious Concrete In Grid Beam System For Soil Slope Protection, Xiaohua Bao, Wenyu Liao, Zhijun Dong, Shanyong Wang, Waiching Tang
Civil, Architectural and Environmental Engineering Faculty Research & Creative Works
One of the most efficient and environmentally friendly methods for preventing a landslide on a slope is to vegetate it. Vegetation-pervious concretes have a promising potential for soil protection. In this study, the vegetation-pervious concrete with low alkalinity was developed and studied. Combined with a grid beam structure system, the stability and strength between the vegetation-pervious concrete and base soil are believed to be enhanced effectively. For improving plant adaptability, the alkalinity of concrete can be decreased innovatively by adding a self-designed admixture into the cement paste. The effects of the admixture content on alkalinity and compressive strength of the …
Development Of Structural-Functional Integrated Energy Storage Concrete With Innovative Macro-Encapsulated Pcm By Hollow Steel Ball, Hongzhi Cui, Waiching Tang, Qinghua Qin, Feng Xing, Wenyu Liao, Haibo Wen
Development Of Structural-Functional Integrated Energy Storage Concrete With Innovative Macro-Encapsulated Pcm By Hollow Steel Ball, Hongzhi Cui, Waiching Tang, Qinghua Qin, Feng Xing, Wenyu Liao, Haibo Wen
Civil, Architectural and Environmental Engineering Faculty Research & Creative Works
Phase change materials (PCMs) have great potential for applications in energy efficient buildings. In this study, an innovative method of macro-encapsulation of PCM using hollow steel balls (HSB) was developed and the thermal and mechanical performance of PCM-HSB concrete was examined. The macro-encapsulation system (PCM-HSB) was attached with a metal clamp (c) for better mechanical interlocking with the mortar matrix. The latent heat of PCM-HSB-c that can be acquired is approximately 153.1 J/g, which can be considered to rank highly among PCM composites. According to the self-designed thermal performance evaluation, the PCM–HSB-c concrete panel is capable of reducing and deferring …
2017 Scholarly Productivity Report, Missouri University Of Science And Technology
2017 Scholarly Productivity Report, Missouri University Of Science And Technology
Civil, Architectural and Environmental Engineering Scholarly Productivity Reports
No abstract provided.
Linking A Dermal Permeation And An Inhalation Model To A Simple Pharmacokinetic Model To Study Airborne Exposure To Di(N-Butyl) Phthalate, Matthew Lorber, Charles J. Weschler, Glenn Morrison, Gabriel Bekö, Mengyan Gong, Holger M. Koch, Tunga Salthammer, Tobias Schripp, Jørn Toftum, Geo Clausen
Linking A Dermal Permeation And An Inhalation Model To A Simple Pharmacokinetic Model To Study Airborne Exposure To Di(N-Butyl) Phthalate, Matthew Lorber, Charles J. Weschler, Glenn Morrison, Gabriel Bekö, Mengyan Gong, Holger M. Koch, Tunga Salthammer, Tobias Schripp, Jørn Toftum, Geo Clausen
Civil, Architectural and Environmental Engineering Faculty Research & Creative Works
Six males clad only in shorts were exposed to high levels of airborne di(n-butyl) phthalate (DnBP) and diethyl phthalate (DEP) in chamber experiments conducted in 2014. In two 6 h sessions, the subjects were exposed only dermally while breathing clean air from a hood, and both dermally and via inhalation when exposed without a hood. Full urine samples were taken before, during, and for 48 h after leaving the chamber and measured for key DnBP and DEP metabolites. The data clearly demonstrated high levels of DnBP and DEP metabolite excretions while in the chamber and during the first 24 h …
A Pore Water Pressure Diffusion Model To Predict Formwork Pressure Exerted By Freshly Mixed Concrete, Chan Kyu Park, Jae Hong Kim, Seong Ho Han
A Pore Water Pressure Diffusion Model To Predict Formwork Pressure Exerted By Freshly Mixed Concrete, Chan Kyu Park, Jae Hong Kim, Seong Ho Han
Civil, Architectural and Environmental Engineering Faculty Research & Creative Works
The formwork pressure exerted by freshly mixed concrete is one of the most important considerations in ensuring the safety of construction in the field. The formwork pressure also affects the quality of concrete structures, determining the final shape of concrete members. Previous studies on the form pressure mostly investigated the intrinsic material effect. For example, the use of self-consolidating concrete increases the maximum pressure on the formwork. The extrinsic factor of a formwork system itself has rarely been considered. In the mockup tests and theoretical evaluations, it is identified that the bleed water-out controlled by the formwork tightness is critical. …
Dermal Uptake Directly From Air Under Transient Conditions: Advances In Modeling And Comparisons With Experimental Results For Human Subjects, G. C. Morrison, C. J. Weschler, G. Bekö
Dermal Uptake Directly From Air Under Transient Conditions: Advances In Modeling And Comparisons With Experimental Results For Human Subjects, G. C. Morrison, C. J. Weschler, G. Bekö
Civil, Architectural and Environmental Engineering Faculty Research & Creative Works
To better understand the dermal exposure pathway, we enhance an existing mechanistic model of transdermal uptake by including skin surface lipids (SSL) and consider the impact of clothing. Addition of SSL increases the overall resistance to uptake of SVOCs from air but also allows for rapid transfer of SVOCs to sinks like clothing or clean air. We test the model by simulating di-ethyl phthalate (DEP) and di-n-butyl phthalate (DnBP) exposures of six bare-skinned (Weschler et al. 2015, Environ. Health Perspect., 123, 928) and one clothed participant (Morrison et al. 2016, J. Expo. Sci. Environ. Epidemiol., 26, 113). The model predicts …
Shear Wave Velocity And Its Anisotropy Of Polymer Modified High-Volume Class-F Fly Ash-Kaolinite Mixtures, X. Kang, B. Bate
Shear Wave Velocity And Its Anisotropy Of Polymer Modified High-Volume Class-F Fly Ash-Kaolinite Mixtures, X. Kang, B. Bate
Civil, Architectural and Environmental Engineering Faculty Research & Creative Works
This study investigated the effects of polymers on the small-strain stiffness behavior of high-volume Class-F fly ash-kaolinite mixtures. The shear wave velocity (Vs) and its anisotropy of organically modified fly ash-kaolinite mixtures were evaluated using a self-developed floating wall type consolidometer bender element (BE) testing system. Both synthetic polymers [polyethylene oxide (PEO)] and biopolymers (xanthan gum and chitosan) were used to modify the stiffness of fly ash-kaolinite mixtures. Shear waves generated and received by bender elements were measured to quantify the small-strain stiffness of the organically modified fly ash-kaolinite mixtures in three orthogonal directions, i.e., vh, hv, and hh. The …
Elastic Field And Frequency Variation In Extendable Wind Turbine Blades, Jeswin John, Donald W. Radford, Subhas Karan Venayagamoorthy, Paul R. Heyliger
Elastic Field And Frequency Variation In Extendable Wind Turbine Blades, Jeswin John, Donald W. Radford, Subhas Karan Venayagamoorthy, Paul R. Heyliger
Civil, Architectural and Environmental Engineering Faculty Research & Creative Works
The behaviors of tip displacement, maximum stress, and natural frequency of vibration as a function of blade length are investigated for extendable wind turbine blades. A three-dimensional linear elasticity finite-element model of the blade is used along with a typical profile and representative material properties. The quasi-linear response and free vibration behavior are investigated for a sequence of blade geometries. These estimates are intended to give approximate measures of expected changes in the elastic and dynamic field as the operating length changes and provide preliminary guidelines for this novel class of structure.
The Bridge Newsletter Winter 2016, Missouri University Of Science And Technology
The Bridge Newsletter Winter 2016, Missouri University Of Science And Technology
The Bridge Newsletter
-World's only cold-formed steel conference
-2016 Alumni of Influence
-National intelligence leader speaks
-Senne Memoria
Theoretical Study Of Two States Reactivity Of No Activation On Iron Atom, Xiaoman Wang, Yaxin Su, Wenyu Liao, Wenyi Deng
Theoretical Study Of Two States Reactivity Of No Activation On Iron Atom, Xiaoman Wang, Yaxin Su, Wenyu Liao, Wenyi Deng
Civil, Architectural and Environmental Engineering Faculty Research & Creative Works
The mechanism of Fe+NO was calculated by the Density Functional Theory (DFT) with the B3LYP methods combined with the 6-311+G (d, p) basis set. The geometry of reactants, transition states, intermediates and products of two reaction systems were completely optimized, and all the transition states were verified by the vibration analysis and intrinsic reaction coordinate (IRC) calculations. The "Two State Reactivity (TSR)" was used to analyze the reaction mechanisms; Results showed that the reaction system preferentially involves low-spin state entrance channel and the high-spin state exit channel. In the reaction channel, the crossing point appears, which would effectively reduce the …