Search results for "dynamic simulations"
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Encapsulation of xenon by bridged resorcinarene cages with high 129Xe NMR chemical shift and efficient exchange dynamics
2023
Functionalized cages encapsulating xenon atoms enable highly sensitive, background-free molecular imaging through a technique known as HyperCEST 129Xe MRI. Here, we introduce a class of potential biosensor cage structures based on two resorcinarene macrocycles bridged either by aliphatic carbon chains or piperazines. First-principles-based modeling predicts a high chemical shift (about 345 ppm) outside the typical experimental observation window for 129Xe encapsulated by the aliphatically bridged cage and two 129Xe resonances for the piperazine-bridged cages corresponding to single and double loading. Based on the computational predictions as well as 129Xe chemical exchange saturation trans…
Evaluation of building heating loads with dimensional analysis: Application of the Buckingham π theorem
2017
Abstract A detailed assessment of building energy performance requires a large amount of input data concerning building typology, environmental conditions, envelope thermophysical properties, geometry, control strategies, and several other parameters. Notwithstanding, the use of specialized software tools poses many challenges in regards to the retrieval of reliable and detailed information, setting a steep learning curve for engineers and energy managers. To speed up the preliminary assessment phase, it might be more convenient to resort to a simplified model that allows the evaluation of heating energy demand with a good level of accuracy and without excessive computational cost or user e…