Contrasting the capabilities of building energy performance simulation programs

For the past 50 years, a wide variety of building energy simulation programs have been developed, enhanced and are in use throughout the building energy community. This paper is an overview of a report, which provides up-to-date comparison of the features and capabilities of twenty major building energy simulation programs. The comparison is based on information provided by the program developers in the following categories: general modeling features; zone loads; building envelope and daylighting and solar; infiltration, ventilation and multizone airflow; renewable energy systems; electrical systems and equipment; HVAC systems; HVAC equipment; environmental emissions; economic evaluation; climate data availability, results reporting; validation; and user interface, links to other programs, and availability

Touching Water: Exploring Thermodynamic Properties with Clausius App

The effect of pressure and temperature on the properties of water is a critical concept within engineering curriculum. Instructors spend considerable effort training students to use reference databases; traditionally in tabulated forms or more recently with use of computer-aided references. The reliance on tables however, places undue emphasis on the property values over property relationships. Understanding thermodynamic relationships and the trends are of greater value from a student learning perspective than the numeric value of the properties. This value is highlighted by the practice of asking students to sketch thermodynamic cycles on a temperature-entropy T-s or pressure-volume P-v chart. The typical analytical steps involving property retrieval followed by depiction on a property chart is disjointed and reversed. If property values are acquired directly from a T-s or P-v property chart, the process is integrated into a single intuitive step that promotes deeper understanding. While printed charts exist, they can be challenging to read considering a single point must supply up to six discrete values (namely P, T, v, u, h, and s). Instead, an interactive property chart that displays properties values for states identified by the user can be highly effective. This was the inspiration behind the Clausius app. Clausius allows users to simply tap on a desired state within a T-s chart to retrieve property values. The design was driven by the need to visualize thermodynamic property relationships as opposed to simply delivering property values. The app was subsequently studied in thermodynamics courses for its impact on student learning (with a treatment group) when compared to accessing properties via steam tables (with a control group). The intervention involved a guided exploration of water properties by the participants, followed by an assessment of students’ understanding of the property trends. Three sets of treatment and control groups participated, across two campuses and three departments. The outcomes provide a strong endorsement for Clausius and its ability to teach property trends. Student feedback also supported the advantages of more visual and dynamic reference for water properties. Overall, enabling students to ‘touch and explore’ thermodynamic properties seems more intuitive and conducive to deeper learning than the traditional use of tabulated property values

siRecords: a database of mammalian RNAi experiments and efficacies

RNAi-based gene-silencing techniques offer a fast and cost-effective way of knocking down genes’ functions in an easily regulated manner. Exciting progress has been made in recent years in the application of these techniques in basic biomedical research and therapeutic development. However, it remains a difficult task to design effective siRNA experiments with high efficacy and specificity. We present siRecords, an extensive database of mammalian RNAi experiments with consistent efficacy ratings. This database serves two purposes. First, it provides a large and diverse dataset of siRNA experiments. This dataset faithfully represents the general, diverse RNAi experimental practice, and allows more reliable siRNA design tools to be developed with the overfitting problem well curbed. Second, the database helps experimental RNAi researchers directly by providing them with the efficacy and other information about the siRNAs experiments designed and conducted previously against the genes of their interest. The current release of siRecords contains the records of 17 192 RNAi experiments targeting 5086 genes

Determining Limitations of Kinetic Models for Pyrolysis Simulation of Fiber Reinforced Polymer Composites

Recently the fire protection engineering community has started to use comprehensive pyrolysis models, to analyze the thermal performance of fire resistant polymers. In order to use these pyrolysis models material kinetics must be understood. This study evaluated recently proposed simplified kinetic modeling and analysis techniques. Limited available literature on this topic makes it pertinent research to add to the fire protection engineering field

Heat Pump Clothes Dryer Model Development

A heat pump clothes dryer (HPCD) is an innovative appliance that uses a vapor compression system to dry clothes. Air circulates in a closed cycle through the drum, so no vent is required. Condenser heat evaporates moisture out of the clothes, and the evaporator condenses the water out of the air stream. As a result, the HPCD can achieve 50% energy savings compared to a conventional electric resistance dryer. We developed a fundamentals-based, quasi-steady-state HPCD system model with detailed heat exchanger and compressor models. In a novel approach, we applied a heat and mass transfer effectiveness model to simulate the drying process of the clothes load. The system model is able to simulate the inherently transient HPCD drying process, to size components, and to reveal trends in key variables (e.g. compressor discharge temperature, cloth drying rate, etc.) The system model was calibrated using experimental data on a prototype HPCD. In the paper, the modeling method is introduced, and parametric studies show the influences of design parameters (compressor size, air flow circulation rate, and leakages) on system performance (including energy factor and drying time).

Exploring the role of water in molecular recognition: predicting protein ligandability using a combinatorial search of surface hydration sites

The interaction between any two biological molecules must compete with their interaction with water molecules. This makes water the most important molecule in medicine, as it controls the interactions of every therapeutic with its target. A small molecule binding to a protein is able to recognize a unique binding site on a protein by displacing bound water molecules from specific hydration sites. Quantifying the interactions of these water molecules allows us to estimate the potential of the protein to bind a small molecule. This is referred to as ligandability. In the study, we describe a method to predict ligandability by performing a search of all possible combinations of hydration sites on protein surfaces. We predict ligandability as the summed binding free energy for each of the constituent hydration sites, computed using inhomogeneous fluid solvation theory. We compared the predicted ligandability with the maximum observed binding affinity for 20 proteins in the human bromodomain family. Based on this comparison, it was determined that effective inhibitors have been developed for the majority of bromodomains, in the range from 10 to 100 nM. However, we predict that more potent inhibitors can be developed for the bromodomains BPTF and BRD7 with relative ease, but that further efforts to develop inhibitors for ATAD2 will be extremely challenging. We have also made predictions for the 14 bromodomains with no reported small molecule K d values by isothermal titration calorimetry. The calculations predict that PBRM1(1) will be a challenging target, while others such as TAF1L(2), PBRM1(4) and TAF1(2), should be highly ligandable. As an outcome of this work, we assembled a database of experimental maximal K d that can serve as a community resource assisting medicinal chemistry efforts focused on BRDs. Effective prediction of ligandability would be a very useful tool in the drug discovery process.Work in the DJH laboratory is supported by the Medical Research Council under grant ML/L007266/1. All calculations were performed using the Darwin Supercomputer of the University of Cambridge High Performance Computing Service (http://www.hpc.cam.ac.uk/) provided by Dell Inc. using Strategic Research Infrastructure Funding from the Higher Education Funding Council for England, and were funded by the EPSRC under grants EP/F032773/1 and EP/J017639/1

Assessment Of DR-55 As A Drop-In Replacement For R410A

R410A has zero ozone depletion potential (ODP), and is the most commonly used refrigerant in vapor compression systems for space cooling and space heating applications. However, it has significant global warming potential with GWP higher than 2000. To mitigate the global warming effect, industry and research institutes are actively pursuing a replacement for R410A, which should have much lower GWP, similar or higher efficiency.  DR-55 is a design-compatible refrigerant replacement for R410A, which can be used as a direct drop-in replacement. It decreases the GWP by 70%, and has lower working pressure, comparable discharge temperature, same lubricant, tubing, valves. In this study, we investigated using DR-55 to replace R410A in a high efficiency rooftop air conditioning unit by laboratory testing. The lab results demonstrated that DR-55 led to 5% higher efficiency at the working conditions of Integrated Energy Efficiency Rating (IEER). DR-55 also showed significantly better high ambient performance from 95°F to 125°F. In addition to the experimental study, we conducted extensive equipment modeling study to assess cooling and heating performances of DR-55 in single-speed and variable-speed units, in comparison to R-410A.

Development of a framework for internet based education system

Development of a framework for Internet based education has demonstrated the use of Oracle tools for the use of delivery of education on the World Wide Web. This also has proved that for an efficient dynamic education scenario, the use of a database-based system with a proper retrieval system is required. We have designed the system on an Oracle backend system with Designer/2000. Developer/2000 helped us with the design and development of the system. Oracle Web Server 2.1 helped us with the retrieval of the web pages. The entire design of the system and the reasoning behind the system has been documented. Appendix A provides a glossary of currently used terminology in the field of Internet based systems. The Appendix B provides actual screen prints of the Designer/2000 phases of design, Developer/2000 graphical user interface screens and the actual code involved in the design and development of the system. The fact that the entire system is based on the Oracle Repository makes the system very dynamic in terms of the data and can be used to present the student with a course material rapidly

The dimer-monomer equilibrium of SARS-CoV-2 main protease is affected by small molecule inhibitors

none14noThe maturation of coronavirus SARS-CoV-2, which is the etiological agent at the origin of the COVID-19 pandemic, requires a main protease Mpro to cleave the virus-encoded polyproteins. Despite a wealth of experimental information already available, there is wide disagreement about the Mpro monomer-dimer equilibrium dissociation constant. Since the functional unit of Mpro is a homodimer, the detailed knowledge of the thermodynamics of this equilibrium is a key piece of information for possible therapeutic intervention, with small molecules interfering with dimerization being potential broad-spectrum antiviral drug leads. In the present study, we exploit Small Angle X-ray Scattering (SAXS) to investigate the structural features of SARS-CoV-2 Mpro in solution as a function of protein concentration and temperature. A detailed thermodynamic picture of the monomer-dimer equilibrium is derived, together with the temperature-dependent value of the dissociation constant. SAXS is also used to study how the Mpro dissociation process is affected by small inhibitors selected by virtual screening. We find that these inhibitors affect dimerization and enzymatic activity to a different extent and sometimes in an opposite way, likely due to the different molecular mechanisms underlying the two processes. The Mpro residues that emerge as key to optimize both dissociation and enzymatic activity inhibition are discussed.openSilvestrini L.; Belhaj N.; Comez L.; Gerelli Y.; Lauria A.; Libera V.; Mariani P.; Marzullo P.; Ortore M.G.; Palumbo Piccionello A.; Petrillo C.; Savini L.; Paciaroni A.; Spinozzi F.Silvestrini, L.; Belhaj, N.; Comez, L.; Gerelli, Y.; Lauria, A.; Libera, V.; Mariani, P.; Marzullo, P.; Ortore, M. G.; Palumbo Piccionello, A.; Petrillo, C.; Savini, L.; Paciaroni, A.; Spinozzi, F