Search results for: DENSITY VISCOSITY REFRACTIVE INDEX TOLUENE IONIC LIQUID
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Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis
PublicationThe importance of incorporating solvent polarization effects into the modeling of solvation processes has been well-recognized, and therefore a new generation of hybrid quantum mechanics/molecular mechanics (QM/MM) approaches that accounts for this effect is desirable. We present a fully self-consistent, mutually polarizable QM/MM scheme using the AMOEBA force field, in which the total energy of the system is variationally minimized...
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The Concept of Accuracy Analysis of the Vertical Displacements Gained from the Hydrostatic Levelling Systems’ Measurements
PublicationAbstract: Nowadays, hydrostatic levelling is a widely used method for the vertical displacements’ determinations of objects such as bridges, viaducts, wharfs, tunnels, high buildings, historical buildings, special engineering objects (e.g., synchrotron), sports and entertainment halls. The measurements’ sensors implemented in the hydrostatic levelling systems (HLSs) consist of the reference sensor (RS) and sensors located on the...
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A new model of fuel spray shape at early stage of injection in a marine Diesel engine
PublicationIn the cylinders of a marine diesel engine, self-ignition occurs in very shortly time after the fuel injection into the combustion chamber. Therefore, the paper present was to develop a model of diesel fuel spray for the early stage of fuel spray for in marine diesel engine. There were taken into consideration the main aspects technical such as nozzle diameter of marine engine injector and backpressure in combustion chamber. In...
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Environmental Role of Rime Chemistry at Selected Mountain Sites in Poland
PublicationThe results of field experiments on fog pollutantdeposition enhanced by local mountain climate, completed by thedendrochronological analysis of the forest response, are presentedin this paper. In spite of their low absolute altitude (1,000-1,600 ma.s.l), the Sudetes and the Silesian Beskid form a noticeable orographicbarrier for the airflow of the humid Atlantic air masses.This results in the increase of cloudiness and fog frequency...
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Prediction of Overall In Vitro Microsomal Stability of Drug Candidates Based on Molecular Modeling and Support Vector Machines. Case Study of Novel Arylpiperazines Derivatives
PublicationOther than efficacy of interaction with the molecular target, metabolic stability is the primary factor responsible for the failure or success of a compound in the drug development pipeline. The ideal drug candidate should be stable enough to reach its therapeutic site of action. Despite many recent excellent achievements in the field of computational methods supporting drug metabolism studies, a well-recognized procedure to model...