C-H···O H-bonded complexes: how does basis set superposition error change their potential-energy surfaces?

Geometries, vibrational frequencies, and interaction energies of the CNH⋯O3 and HCCH⋯O3 complexes are calculated in a counterpoise-corrected (CP-corrected) potential-energy surface (PES) that corrects for the basis set superposition error (BSSE). Ab initio calculations are performed at the Hartree-Fock (HF) and second-order Møller-Plesset (MP2) levels, using the 6-31G(d,p) and D95++(d,p) basis sets. Interaction energies are presented including corrections for zero-point vibrational energy (ZPVE) and thermal correction to enthalpy at 298 K. The CP-corrected and conventional PES are compared; the unconnected PES obtained using the larger basis set including diffuse functions exhibits a double well shape, whereas use of the 6-31G(d,p) basis set leads to a flat single-well profile. The CP-corrected PES has always a multiple-well shape. In particular, it is shown that the CP-corrected PES using the smaller basis set is qualitatively analogous to that obtained with the larger basis sets, so the CP method becomes useful to correctly describe large systems, where the use of small basis sets may be necessary

How does basis set superposition error change the potential surfaces for hydrogen-bonded dimers?

We describe a simple method to automate the geometric optimization of molecular orbital calculations of supermolecules on potential surfaces that are corrected for basis set superposition error using the counterpoise (CP) method. This method is applied to the H-bonding complexes HF/HCN, HF/H2O, and HCCH/H2O using the 6-31G(d,p) and D95 + + (d,p) basis sets at both the Hartree-Fock and second-order Møller-Plesset levels. We report the interaction energies, geometries, and vibrational frequencies of these complexes on the CP-optimized surfaces; and compare them with similar values calculated using traditional methods, including the (more traditional) single point CP correction. Upon optimization on the CP-corrected surface, the interaction energies become more negative (before vibrational corrections) and the H-bonding stretching vibrations decrease in all cases. The extent of the effects vary from extremely small to quite large depending on the complex and the calculational method. The relative magnitudes of the vibrational corrections cannot be predicted from the H-bond stretching frequencies alone

Induction of innate immune responses through Nalp3 inflammasome sensing of asbestos and silica

The inhalation of airborne pollutants such as asbestos or silica is linked to inflammation of the lung, fibrosis and lung cancer. How the presence of pathogenic dust is recognised, and how chronic inflammatory diseases are triggered are poorly understood. We will se show that asbestos and silica are sensed by the Nalp3 inflammasome, whose subsequent activation leads to IL-1b secretion. Inflammasome activation is triggered by reactive oxygen species, which are generated by a NADPH oxidase upon particle phagocytosis. In a model of asbestos inhalation, Nalp3_/_ mice showed diminished recruitment of inflammatory cells to the lungs, paralleled by lower cytokine production. Our findings implicate the Nalp3 inflammasome in particulate matter-related pulmonary diseases and support its role as a major proinflammatory ''danger" receptor.

Innate immune activation through Nalp3 inflammasome sensing of asbestos and silica

The inhalation of airborne pollutants, such as asbestos or silica, is linked to inflammation of the lung, fibrosis, and lung cancer. How the presence of pathogenic dust is recognized and how chronic inflammatory diseases are triggered are poorly understood. Here, we show that asbestos and silica are sensed by the Nalp3 inflammasome, whose subsequent activation leads to interleukin-1beta secretion. Inflammasome activation is triggered by reactive oxygen species, which are generated by a NADPH oxidase upon particle phagocytosis. (NADPH is the reduced form of nicotinamide adenine dinucleotide phosphate.) In a model of asbestos inhalation, Nalp3-/- mice showed diminished recruitment of inflammatory cells to the lungs, paralleled by lower cytokine production. Our findings implicate the Nalp3 inflammasome in particulate matter-related pulmonary diseases and support its role as a major proinflammatory "danger" receptor

Performance of a Nongrouted Thin Bonded PCC Overlay, HR-291, 1992

The use of a thin bonded concrete overlay atop an older surface has been widely incorporated for pavement rehabilitation in Iowa since the early 70's. Two test sections were constructed in 1985 on county road T61 on the Monroe-Wapello County line without the use of grout as a bonding agent to determine if adequate bond could be achieved and structural capacity uncompromised. Both test sections have performed well with one section having higher bond strengths, lower roughness values, higher structural capacity, and less debonding at the joints than the other section. Overall, both ungrouted sections have performed well under substantial truck traffic with minimal surface distress. More attention should be given, however, to rectifying apparent debonding at the joints when no grout is used as a bonding agent.

Thin Bonded Concrete Overlay with Fast Track Concrete, HR-531, Condition and Performance Report, 1987

This report is a supplement to one issued in late summer 1986 which covered construction on U.S. 71, in Buena Vista County Iowa. The work involved rehabilitation of an older 20 feet wide pavement by placing a four inch thick bonded concrete overlay monolithically with two feet of widening on each side. The work was performed on one lane at a time while construction traffic and limited public traffic used the adjacent traffic lane. When work on the first lane was complete traffic was moved onto it and rehabilitation was completed on the second lane. This report covers the condition of the rehabilitated roadway in May 1987 after the first winter. The condition is described by visual observations, core conditions, and various test results including core compressive strength, direct shear tests on cores for bond strength, profilometer results and delamtect test results.

Thin Bonded Overlay Evaluation, Construction Report, HR-559, 1999

In recent years, ultra-thin whitetopping (UTW) has evolved as a viable rehabilitation technique for deteriorated asphalt cement concrete (ACC) pavement. Numerous UTW projects have been constructed and tested, enabling researchers to identify key elements contributing to their successful performance. These elements include foundation support, the interface bonding condition, portland cement concrete (PCC) overlay thickness, synthetic fiber reinforcement usage, joint spacing, and joint sealing. The interface bonding condition is the most important of these elements. It enables the pavement to act as a composite structure, thus reducing tensile stresses and allowing an ultra-thin PCC overlay to perform as intended. Although the main factors affecting UTW performance have been identified in previous research, neither the impact that external variables have on the elements nor the element interaction have been thoroughly investigated. The objective of this research was to investigate the interface bonding condition between an ultra-thin PCC overlay and an ACC base over time, considering the previously mentioned variables. Laboratory testing and full scale field testing were planned to accomplish the research objective. Laboratory testing involved monitoring interface strains in fabricated PCC/ACC composite test beams subjected to either static or dynamic flexural loading. Variables investigated included ACC surface preparation, PCC thickness, and synthetic fiber reinforcement usage. Field testing involved monitoring PCC/ACC interface stains and temperatures, falling weight deflectometer (FWD) deflection responses, direct shear strengths, and distresses on a 7.2 mile Iowa Department of Transportation (Iowa DOT) UTW project (HR-559). The project was located on Iowa Highway 21 between Iowa Highway 212 and U.S. Highway 6 in Iowa County, near Belle Plaine, Iowa. Variables investigated included ACC surface preparation, PCC thickness, synthetic fiber reinforcement usage, joint spacing, and joint sealing. This report documents the planning, equipment selection, and construction of the project built in 1994.

Thin Bonded Portland Cement Concrete Overlay, HR-520, 1990

A four and one-half inch thick, bonded portland cement concrete (PCC) overlay and integral widening were used to rehabilitate a 4.5 mile section of Iowa route 141 from US 169 to Iowa 210 in Dallas County. There was a substantial amount of cracking in the old 20 feet wide PCC pavement. Most of the widening, which was tied to the original slab by dowel bars, was placed as a four feet wide section on one side. Coring has shown that the overlay is well bonded and testing with the Delamtect has shown less than 1% debonding. Midpanel transverse cracks in the old pavement have reflected through the overlay (as expected). Some new transverse cracking has occurred. This cracking has not caused any significant problems. In general, the overlay is performing quite well.

Non-Grouted Bonded PCC Overlay City of Oskaloosa, HR-528, 1993

Based upon the success the Iowa Department of Transportation has had using thin bonded, low slump, dense portland cement concrete on bridge decks for rehabilitation, it was decided to pursue research in the area of bonded portland cement concrete resurfacing of pavements. Since that time, in an effort to reduce costs, research was conducted into eliminating the grouting operation. On this project a non-grouted overlay was used to modernize an existing urban street. This research project is located in the City of Oskaloosa on 11th Avenue from South M Street to South Market Street. Construction of the project went well and the non-grouted overlay has performed very well to date.

Bonded, Thin-Lift, Non-Reinforced Portland Cement Concrete Resurfacing, MLR-77-2, 1977

A research project involving 2, 3, 4, and 5 in. (5.1, 7.6, 10.2, and 12.7 cm) of bonded portland cement concrete (PCC) overlay on a 1.3 mile (2.1 km) PCC pavement was conducted in Clayton County, Iowa, during September 1977, centering on the following objectives: (1) Determine the mixing and proportioning procedures required in using a conventional, central mix proportioning plant to produce a dense PCC mixture using standard mixes with super water reducing admixtures; (2) Determine the economics, longevity and maintenance performance of a bonded, thin-lift, non-reinforced PCC resurfacing course using conventional procedures, equipment and concrete paving mixtures both with and without super water reducing admixtures; and (3) Determine if an adequate bond between the existing pavement and an overlay of thin-lift, dense, non-reinforced PCC can be obtained with only special surface cleaning and no surface removal or grinding. The conclusions are as follows: (1) Normal mixing equipment and proportioning procedures could be used using a conventional central-mix proportioning plant. This was successful when used with super water reducing admixtures. Only minor changes need be made in procedures and timing. (2) The time has been too short since the completion of the project to determine how the new pavement will perform, however, initially it appears that the method is economical and no reason is seen at this time why the life of the pavement should not be comparable to an all new pavement. (3) The initial test results show that bond strength, regardless of which method of cleaning is used, scarifying, sand blasting or water blasting, far exceed what is considered the minimum bond strength of 200 psi (1379 kPa) except where the paint stripes were intentionally left, thus showing that the paint must be removed. (4) It appears that either cement and water grout or sand, cement and water grout may be used and still obtain the required bond.

Bonded, Thin-Lift, Non-Reinforced Portland Cement Concrete Resurfacing, HR-191, 1980

A Research Project involving two, three, four and five inches of bonded Portland Cement Concrete Overlay on a 1.3 mile Portland Cement Concrete pavement was conducted in Clayton County, Iowa, during September, 1977, centering on the following objectives: 1. Determine the mixing and proportioning procedures required in using a conventional, central mix proportioning plant to produce a dense Portland Cement Concrete mixture using standard mixes with super-water reducing admixtures; 2. Determine the economics, longevity and maintenance performance of a bonded, thin-lift, non-reinforced Portland Cement Concrete resurfacing course using conventional procedures, equipment and concrete paving mixtures both with and without super-water reducing admixtures; 3. Determine if an adequate bond between the existing pavement and an overlay of thin-lift, dense, non-reinforced Portland Cement Concrete can be obtained with only special surface cleaning and no surface removal or grinding.

Thin Bonded Concrete Overlay with Fast Track Concrete, Final Report, HR-531, 1990

Pavements have been overlaid with thin bonded portland cement concrete (PCC) for several years. These projects have had traffic detoured for a period of 5-10 days. These detours are unacceptable to the traveling public and result in severe criticism. The use of thin bonded fast track overlay was promoted to allow a thin bonded PCC overlay with minimal disruption of local traffic. This project demonstrated the concept of using one lane of the roadway to maintain traffic while the overlay was placed on the other and then with the rapid strength gain of the fast track concrete, the construction and local traffic is maintained on the newly placed, thin bonded overlay. The goals of this project were: 1. Traffic usage immediately after placement and finishing. 2. Reduce traffic disruption on a single lane to less than 5 hours. 3. Reduce traffic disruption on a given section of two-lane roadway to less than 2 days. 4. The procedure must be economically viable and competitive with existing alternatives. 5. Design life for new construction equivalent to or in excess of conventional pavements. 6. A 20 year minimum design life for rehabilitated pavements.

Thin Bonded Concrete Resurfacing U.S. 34 West Burlington, Iowa, HR-34

The Experimental Project was designated as Research Project No. HR-34, sponsored by the Iowa Highway Research Board and constructed by the Iowa Highway Commission. Construction was supervised cooperatively by Engineers of the Iowa Highway Commission and the Portland Cement Association. The objective of the experiment is to study the behavior of relatively thin portland cement concrete resurfacing courses placed with bond on old concrete pavements. The phase of the problem being studied now, involves only pavements in which the old concrete is structurally sound.