Research and modeling of interactions between probe molecules and active sites in zeolites.

Metody obliczeniowe są coraz częściej wykorzystywane w modelowaniu układów związanych z katalizą. Pozwala to na nowo odnieść się do danych eksperymentalnych, a także dokonać głębszej ich interpretacji. W niniejszej pracy zastosowano analizę ETS-NOCV dla zdefiniowanych w odpowiedni sposób fragmentów. Jeden ze schematów podziału umożliwił wyznaczenie kanałów transferu ładunku (przez rozłożenie różnicowej gęstości elektronowej) pomiędzy cząsteczkami-sondami (CO, N2 oraz H2) a wolnymi kationami (Cu+, Ag+) oraz centrami kationowymi (Cu(I) , Ag(I)) znajdującymi się w sieci zeolitu. Alternatywny schemat podziału umożliwił wykazanie roli zeolitu w oddziaływaniu centrum z cząsteczkami-sondami. Dla poszczególnych przyczynków do różnicowej gęstości elektronowej określono ilościowo przepływy elektronów oraz odpowiadające im wkłady energetyczne towarzyszące utworzeniu wiązań pomiędzy cząsteczką-sondą a wolnym kationem/centrum kationowym. W przeprowadzonej analizie ETS-NOCV, jako model sieci zeolitu wykorzystano tetraedr glinowy z grupami OH, [Al(OH)4]-. Ze względu na mnogość informacji jakie niesie ze sobą spektroskopia IR jest to jedna z najczęściej wykorzystanych metod eksperymentalnych w badaniach zeolitów. Wykorzystując analizę wibracyjną dokonano próby powiązania wyników otrzymanych na drodze obliczeniowej z dostępnymi danymi eksperymentalnymi uzyskanymi za pomocą spektroskopii IR.Calculation methods are increasingly employed in modeling systems connected with catalysis. It allows to verify experimental data offering possibility of deeper insight into mechanism of the charge flow. In these studies ETS-NOCV analysis was adopted for defined fragments zeolite-cation-molecule. One of division schemes allows to appoint charge transfer channels (by the arrangement the differential electron density) during formation of the bond between probe molecules (CO, N2 and H2) and either free cations (Cu+, Ag+) or cations sites (Cu(I), Ag(I)) in zeolites framework. Alternative scheme of division enable to determinate the role of zeolite in interaction between centers and probe molecules. For individual contributions to differential electron density, electrons flows and associated to them energy inputs were quantified. In implemented ETS-NOCV analysis, tetrahedron with hydroxyl groups, [Al(OH)4]- was used as framework of zeolite model. IR spectroscopy is very informative method, and widely used in experimental studies of zeolites. The vibrational analysis data were correlated with experimental ones from IR spectroscopy

Psychometric properties and longitudinal measurement invariance of the drug craving scale : modification of the Polish version of the Penn Alcohol Craving Scale (PACS)

Background: the Penn Alcohol Craving Scale (PACS) is an instrument with good psychometric properties that is widely used to assess alcohol craving. Based on the assumption that the experience of craving is independent of substance type, the Polish version of the PACS was modified to measure drug craving, thus creating the Penn Drug Craving Scale (PDCS). The analyses presented in the paper aim to verify the hypothesis that the PDCS has a unidimensional structure, is highly reliable and features longitudinal measurement invariance. Methods: the research was conducted in 14 inpatient and 13 outpatient randomly selected facilities that provide psychosocial therapy to people with substance use disorder (SUD) in Poland, during June 2018 -July 2019. The data used for the analyses came from 282 patients diagnosed on the basis of ICD-10 criteria (F11.2-F19.2). The paper presents analyses with the application of: [1] confirmatory factor analysis (CFA) conducted on the basis of a polychoric correlation matrix and the WLSMV estimator; [2] a reliability estimate using Cronbach’s alpha and coefficient omega; [3] verification of longitudinal measurement invariance between the beginning and end of therapy; [4] evaluation of criterion validity; [5] normalisation of the raw scores. Results: the CFA results confirmed a unidimensional PDCS structure (RMSEA = 0.047, 95% CI: 0.000-0.103; CFI = 0.999; TLI = 0.999) and a high reliability of the scale (ω = 0.93). Moreover, a strict longitudinal measurement invariance of the instrument was confirmed. Conclusions: accurate assessment of craving is possible only with valid and reliable instruments. Therefore, the psychometric properties of the PDCS were verified based on the latest statistical approaches. The scale is a valid and highly reliable tool featuring longitudinal measurement invariance and can be usefully used for research and clinical purposes. Thus, the Polish version of the PACS has been modified and successfully applied to the population of people with SUD

The conformist attitudes scale (SPK-II) : latent structure analysis using the bi-factor model

The aim of this article is to present the evaluation of psychometric properties of an original tool for measuring the propensity to adopt conformist attitudes in adolescents - the Conformist Attitudes Scale (SPK-II). The objective was achieved based on the results of exploratory (EFA) and confirmatory (CFA) factor analysis using a bi-factor model. Analyses were performed on a polychoric correlation matrix using the WLSMV estimator. The Geomin oblique rotation was used for the EFA. Data for the validation study were collected in Poland in 2012 and 2020 from 256 and 245 students aged 16-19, respectively. Of the solutions tested, the bi-factor model proved to be the best fit to the data (RMSEA = 0.052; CFI = 0.964; TLI = 0.953). Based on the Cronbach’s alpha coefficient, coefficients omega (ω), and ECV, the scale was found to have high reliability. At the same time, the stability of the scale’s latent structure, its dimensionality and reliability were positively verified by comparing the estimates for the data from 2012 and 2020. The analyses conducted allowed the researchers to assume that the SPK-II latent factor structure model consists of a general factor and three subfactors. The subfactors correspond to subscales which measure specified attributes of a general propensity to adopt conformist attitudes: lack of self-confidence, submissiveness to others and passivity in expressing one’s own views. The SPK-II fills a gap consisting in the absence of standardized research tools whose diagnostic spectrum is concerned with measuring the general propensity to adopt conformist attitudes in adolescents, taking into account attributes around which the conformity is focused. Its application enables studying conformity as an important adaptation mechanism in adolescence and predicting individual behaviour in various social situations related to participation in peer groups