Knee skin temperature response of patients with bilateral patellofemoral syndrome before and after heat and cold stress.

Patellofemoral Pain Syndrome is characterized by the presence of pain in the front area of the knee, which occurs when performing common activities such as climbing stairs, and bending the knees, among others. The objective of this research was to evaluate the detection capability of infrared thermography in patients with Patellofemoral Pain Syndrome, in the baseline state, as well as after the application of thermal stress. The investigation was conducted in 48 patients, who were subdivided into four groups (n = 12). Two subgroups were healthy patients and two with Patellofemoral Pain Syndrome. For the diagnosis of the syndrome, a manual evaluation was performed using the Zohlen test and Q angle measurement. Subsequently, cold stress was applied for 10 min to a healthy subgroup and an experimental subgroup. The remaining two subgroups were subjected to heat stress for 15 min. Thermographic images of the lower extremities were acquired at seven time points, at baseline, immediately after application of thermal stress and then every 3 min until 15 min were completed. It was observed that patients presented Patellofemoral Pain Syndrome bilaterally. After statistical analysis, it was found that there were no significant differences in baseline temperature between the groups. However, for heat stress, a higher temperature was observed in the group with Patellofemoral Pain Syndrome (p < 0.05) in the recovery period, and in the case of cold stress, only a lower temperature in the left knee immediately after the application. In conclusion, it is not possible to detect patellofemoral syndrome bilaterally in the baseline state by thermography and neither is it evident in cold stress. However, after heat stress, thermal recovery is lower for the PFPS group, so it would be susceptible to detection.

Density functional theory simulation of the adsorption of sulphur multilayers on Au(100).

The adsorption of sulphur multilayers on Au(100) has been studied using density functional theory (DFT) within the generalized gradient approximation (GGA). The first sulphur layer was adsorbed on the four-fold sites of the unreconstructed Au(100) surface forming a lattice. The experimental parameters of the lattice were reproduced taking into account the surface expansion of the topmost Au(100) layer. This expansion should occur when gold islands are formed after the lifting of hex-reconstruction, which allows the lateral movement of the gold atoms. The second sulphur layer, on top of the lattice, consisted of eight S atoms (octomer phase) in a quasi-rectangular arrangement. The structural optimization of the octomer phase was achieved in a specific spatial orientation with respect to the lattice. The analysis of Bader atomic charges and the projected density of states (PDOS) demonstrated that charge transfer from the Au(100) surface to the sulphur layers, sulphur chemisorption and sulphur-sulphur inter-layer mixing of electronic states control the formation of sulphur multilayers.

Sulfur dimers adsorbed on Au(111) as building blocks for sulfur octomers formation: A density functional study.

Experimental scanning tunneling microscopy (STM) studies have shown for more than two decades rectangular formations when sulfur atoms are deposited on Au(111) surfaces. The precursors have ranged from simple molecules or ions, such as SO2 gas or sulfide anions, to more complex organosulfur compounds. We investigated, within the framework of the Density Functional Theory, the structure of these rectangular patterns assuming them entirely composed of sulfur atoms as the experimental evidence suggests. The sulfur coverage at which the simulations were carried out (0.67 ML or higher) provoked that the sulfur-sulfur association had to be taken into account for achieving a good agreement between the sets of simulated and experimental STM images. A combination of four sulfur dimers per rectangular formation properly explained the trends obtained by the experimental STM analysis which were related with the rectangles' size and shape fluctuations together with sulfur-sulfur distances within these rectangles. Finally, a projected density of states analysis showed that the dimers were capable of altering the Au(5d) electronic states at the same level as atomic sulfur adsorbed at low coverage. Besides, sulfur dimers states were perfectly distinguished, whose presence near and above the Fermi level can explain both: sulfur-sulfur bond elongation and dimers stability when they stayed adsorbed on the surface at high coverage.