Search results for "Thermodynamic"
showing 10 items of 2971 documents
Quantitative Prediction of the Landscape of T Cell Epitope Immunogenicity in Sequence Space
2019
Immunodominant T cell epitopes preferentially targeted in multiple individuals are the critical element of successful vaccines and targeted immunotherapies. However, the underlying principles of this "convergence" of adaptive immunity among different individuals remain poorly understood. To quantitatively describe epitope immunogenicity, here we propose a supervised machine learning framework generating probabilistic estimates of immunogenicity, termed "immunogenicity scores," based on the numerical features computed through sequence-based simulation approximating the molecular scanning process of peptides presented onto major histocompatibility complex (MHC) by the human T cell receptor (T…
Erratum: Mangas-Sanjuán, V.; et al. Assessment of the Inter-Batch Variability of Microstructure Parameters in Topical Semisolids and Impact on the De…
2020
Demonstration of similar microstructure is essential for demonstrating the equivalence of generic topical products since the microstructure of semisolids may affect the drug release. The objective of this study was to compare the microstructure-defining physical parameters of different batches of a reference ointment containing calcipotriol and betamethasone (Daivobet 50 µg/0.5 mg/g) in order to define the acceptance range that allows concluding equivalence between these batches. Being batches of the same reference product, they are expected to be clinically equivalent and possess similar microstructure. The 90% confidence intervals for the test/reference ratio of these physical parameters …
Volume Changes in Filled Rubber Under Uniaxial Cyclic Loading
2011
Styrene-butadiene rubber, neat and filled with different silica content was investigated under uniaxial cyclic loading under a constant crosshead speed, with increasing deformation amplitude in subsequent loading cycles. Rubber was investigated in order to evaluate the reversibility of structure rearrangements, occurring in rubber when subjected to cyclic loading. Volume uniformly increases with growing strain and shows hysteresis at unloading. After complete unloading, no residual strain changes are observed. These data are in good conformity with the data of density measurements, which were made on specimens before and after the tests. By correlating data, obtained from volume changes and…
Dynamics of supercooled confined water measured by deep inelastic neutron scattering
2017
In this paper, we present the results of deep inelastic neutron scattering (DINS) measurements on supercooled water confined within the pores (average pore diameter ~ 20 Ã ) of a disordered hydrophilic silica matrix obtained through hydrolysis and polycondensation of the alkoxide precursor Tetra-Methyl-Ortho-Silicate via the sol-gel method. Experiments were performed at two temperatures (250 K and 210 K, i.e., before and after the putative liquidâliquid transition of supercooled confined water) on a âwetâ sample with hydration h ~ 40% w/w, which is high enough to have water-filled pores but low enough to avoid water crystallization. A virtually âdryâ sample at h ~ 7% was also inve…
Experimental evidence for a liquid-liquid crossover in deeply cooled confined water.
2014
International audience; In this work we investigate, by means of elastic neutron scattering, the pressure dependence of mean square displacements (MSD) of hydrogen atoms of deeply cooled water confined in the pores of a three-dimensional disordered SiO 2 xerogel; experiments have been performed at 250 and 210 K from atmospheric pressure to 1200 bar. The " pressure anomaly " of supercooled water (i.e., a mean square displacement increase with increasing pressure) is observed in our sample at both temperatures; however, contrary to previous simulation results and to the experimental trend observed in bulk water, the pressure effect is smaller at lower (210 K) than at higher (250 K) temperatur…
The boson peak of deeply cooled confined water reveals the existence of a low-temperature liquid-liquid crossover.
2014
International audience; The Boson peak of deeply cooled water confined in the pores of a silica xerogel is studied by inelastic neutron scattering at different hydration levels to separate the contributions from matrix, water on the pore surfaces and "internal" water. Our results reveal that at high hydration level, where the contribution from internal water is dominant, the temperature dependence of the Boson peak intensity shows an inflection point at about 225 K. The complementary use of differential scanning calorimetry to describe the thermodynamics of the system allows identifying the inflection point as the signature of a water liquid-liquid crossover.
Machine Learning for Predicting Chemical Potentials of Multifunctional Organic Compounds in Atmospherically Relevant Solutions
2022
We have trained the Extreme Minimum Learning Machine (EMLM) machine learning model to predict chemical potentials of individual conformers of multifunctional organic compounds containing carbon, hydrogen, and oxygen. The model is able to predict chemical potentials of molecules that are in the size range of the training data with a root-mean-square error (RMSE) of 0.5 kcal/mol. There is also a linear correlation between calculated and predicted chemical potentials of molecules that are larger than those included in the training set. Finding the lowest chemical potential conformers is useful in condensed phase thermodynamic property calculations, in order to reduce the number of computationa…
Thermodiffusion motion of electrically charged nanoparticles
2012
AbstractThe present work deals with experimental studies to examine the theoretical model of thermodiffusion of electrically charged nanoparticles. Three different ionic magnetic colloid samples have been synthesized and profoundly analyzed. The theoretical model is a classical one, based on the calculation of the temperature and the electric potential distribution around nanoparticles. The discrepancy between experimental data and theory turns out not to exceed 20%. We focus on applying different approximations between calculated electrical double layer in the theoretical model and experimental determination of the surface charge density of colloidal particles. We assume this is the main r…
Geometric Aspects of Thermodynamics
2016
This chapter deals with mathematical aspects of thermodynamics most of which will be seen to be primarily of geometrical nature. Starting with a short excursion to differentiable manifolds we summarize the properties of functions, of vector fields and of one-forms on thermodynamic manifolds. This summary centers on exterior forms over Euclidean spaces and the corresponding differential calculus. In particular, one-forms provide useful tools for the analysis of thermodynamics. A theorem by Caratheodory is developed which is closely related to the second law of thermodynamics. The chapter closes with a discussion of systems which depend on two variables and for which there is an interesting a…
Analysis of a viscoelastic phase separation model
2020
A new model for viscoelastic phase separation is proposed, based on a systematically derived conservative two-fluid model. Dissipative effects are included by phenomenological viscoelastic terms. By construction, the model is consistent with the second law of thermodynamics, and we study well-posedness of the model, i.e., existence of weak solutions, a weak-strong uniqueness principle, and stability with respect to perturbations, which are proven by means of relative energy estimates. A good qualitative agreement with mesoscopic simulations is observed in numerical tests.