Search results for "Energy Simulation"
showing 5 items of 15 documents
New QM/MM implementation of the DFTB3 method in the gromacs package.
2015
The approximate density-functional tight-binding theory method DFTB3 has been implemented in the quantum mechanics/molecular mechanics (QM/MM) framework of the Gromacs molecular simulation package. We show that the efficient smooth particle–mesh Ewald implementation of Gromacs extends to the calculation of QM/MM electrostatic interactions. Further, we make use of the various free-energy functionalities provided by Gromacs and the PLUMED plugin. We exploit the versatility and performance of the current framework in three typical applications of QM/MM methods to solve biophysical problems: (i) ultrafast proton transfer in malonaldehyde, (ii) conformation of the alanine dipeptide, and (iii) el…
Architectural technologies for life environment: Spent coffee ground reuse in lime-based mortars. A preliminary assessment for innovative green therm…
2022
Spent coffee ground, the residue obtained from the brewing process, is the primary unavoidable (inedible) waste from the coffee consumption. As coffee production and beverage consumption are increasing worldwide, a more sustainable waste management is required since the usual disposal in landfill is a liability to both humans and the environment. This paper is aimed at showing a possible alternative reuse of coffee ground wastes in novel green building materials intended for thermo-plastering applications in construction, in a circular economy context. Coffee waste was used in various percentages (up to 17.5%) to assess the engineering performance of the produced bio-composite mortars. The …
Energy modelling studies of enhanced glazing.
2009
The research on new “energy materials” is a very interesting field of study in the direction of energy saving control in the building construction sector. Lots of studies have been carrying on to develop new enhanced glazing, new synthesis and analysing procedures but simulating their real behaviour is often very difficult and expensive. The easiest way to test the energy performance of new enhanced glazing, in this work doped vanadium (IV) dioxide thermochromic glazing, is to simulate the way they would respond if they were installed in a building. The software used to perform such simulations is Energy Plus™ which is an energy analysis and thermal load simulation program. The aim of this …
Optimisation of Thermochromic Thin Films on Glass; Design of Intelligent Windows
2010
Theoretically thermochromic glazing has the potential to reduce energy consumption in buildings by allowing visible light for day lighting, reducing unwanted solar gain during the cooling season, while allowing useful solar gain in the heating season. In this study building simulation is used to predict the savings made by novel thermochromic glazing coatings compared to standard products, for locations with different climates. The results suggest that thermochromic glazing can have a significant energy saving effect compared to current approaches.
Novel green bio-composite geopolymeric thermo-plasters for innovative building applications: upcycling spent coffee ground
2022
This study proposes the reuse of spent coffee ground and biomass fly ash in the development of green geopolymeric thermo-plastering for innovative building applications. The former waste is the major residue of the brewing process, that is usually used as fertilisers or disposed of in landfill with extreme harmfulness for the natural environment. The latter is an industrial waste generated during the Kraft paper-pulp process, that is usually landfilled. The mortar is produced with a combination of metakaolin (30 wt.%) and biomass fly ash (70 wt.%), and natural siliceous sand filled with spent coffee ground (up to 17.5 wt.%). The high amount of reused waste makes the material an optimum cand…