Nanoscale domains in ionic liquids: A statistical mechanics definition for molecular dynamics studies

One of the many open questions concerning Ionic Liquids (ILs) is the existence of nanoscale supramolecular domains which characterize the bulk. The hypothesis of their existence does not meet a general consensus since their definition seems to be based on ad hoc arbitrary criteria rather than on general and solid first principles of physics. In this work, we propose a suitable definition of supramolecular domains based on first principles of statistical mechanics. Such principles can be realized through the application of a recently developed computational tool which employs adaptive molecular resolution. The method can identify the smallest region of a liquid for which the atomistic details are strictly required, while the exterior plays the role of a generic structureless thermodynamic reservoir. We consider four different imidazolium-based ILs and show that indeed one can quantitatively represent the liquid as a collection of atomistically self-contained nanodroplets embedded in a generic thermodynamic bath. Such nanodroplets express a characteristic length scale for heterogeneity in ILs.Comment: 9 page

Curvature dependence of the effect of ionic functionalization on the attraction among nanoparticles in dispersion

Solubilization of nanoparticles facilitates nanomaterial processing and enables new applications. An effective method to improve dispersibility in water is provided by ionic functionalization.We explore how the necessary extent of functionalization depends on the particle geometry. Using molecular dynamics/umbrella sampling simulations, we determine the effect of the solute curvature on solventaveraged interactions among ionizing graphitic nanoparticles in aqueous dispersion. We tune the hydrophilicity of molecular-brush coated fullerenes, carbon nanotubes, and graphane platelets by gradually replacing a fraction of the methyl end groups of the alkyl coating by the ionizing –COOK or –NH3Cl groups. To assess the change in nanoparticles’ dispersibility in water, we determine the potential-of-mean-force profiles at varied degrees of ionization. When the coating comprises only propyl groups, the attraction between the hydrophobic particles intensifies from spherical to cylindrical to planar geometry. This is explained by the increasing fraction of surface groups that can be brought into contact and the reduced access to water molecules, both following the above sequence. When ionic groups are added, however, the dispersibility increases in the opposite order, with the biggest effect in the planar geometry and the smallest in the spherical geometry. These results highlight the important role of geometry in nanoparticle solubilization by ionic functionalities, with about twice higher threshold surface charge necessary to stabilize a dispersion of spherical than planar particles. At 25%–50% ionization, the potential of mean force reaches a plateau because of the counterion condensation and saturated brush hydration. Moreover, the increase in the fraction of ionic groups can weaken the repulsion through counterion correlations between adjacent nanoparticles. High degrees of ionization and concomitant ionic screening gradually reduce the differences among surface interactions in distinct geometries until an essentially curvature-independent dispersion environment is created. Insights into tuning nanoparticle interactions can guide the synthesis of a broad class of nonpolar nanoparticles, where solubility is achieved by ionic functionalization

A Derivative of the Thiopeptide GE2270A Highly Selective against Propionibacterium acnes

A chemical derivative of the thiopeptide GE2270A, designated NAI003, was found to possess a substantially reduced antibacterial spectrum in comparison to the parent compound, being active against just a few Gram-positive bacteria. In particular, NAI003 retained low MICs against all tested isolates of Propionibacterium acnes and, to a lesser extent, against Enterococcus faecalis. Furthermore, NAI003 showed a time- and dose-dependent killing of both a clindamycin-resistant and a clindamycinsensitive P. acnes isolate. Gel shift experiments indicated that, like the parent compound, NAI003 retained the ability to bind to elongation factors Tu (EF-Tus) derived from Escherichia coli, E. faecalis, or P. acnes, albeit with reduced efficiency. In contrast, EF-Tus derived from the NAI003-insensitive Staphylococcus aureus or Streptococcus pyogenes did not bind this compound. These results were confirmed by in vitro studies using a hybrid translation system, which indicated that NAI003 can inhibit most efficiently protein synthesis driven by the P. acnes EF-Tu. P. acnes mutants resistant to NAI003 were isolated by direct plating. With one exception, all analyzed strains carried mutations in the tuf gene, encoding EF-Tu. Because of its selective effect on P. acnes in comparison to resident skin flora, NAI003 represents a promising candidate for the topical treatment of acne, which has already completed a phase 1 clinical study

TENDÊNCIAS E DESAFIOS NA CARREIRA CIENTÍFICA DAS MULHERES: UMA ANÁLISE NO CONTEXTO BRASILEIRO

O contexto contemporâneo revela persistente desigualdade de gênero, acompanhada por diversas formas de violência contra as mulheres. No entanto, há um notável aumento na participação feminina no setor acadêmico brasileiro, com mais mulheres ocupando posições de destaque em instituições de ensino e pesquisa. O Brasil se destaca como pioneiro entre as nações ao alcançar a igualdade de gênero no nível mais alto de educação, o doutorado, em 2004. Apesar desses avanços, os campos STEM ainda são hostis para as mulheres, especialmente nos segmentos mais remunerados. Embora a participação feminina na produção científica tenha aumentado, persistem desafios relacionados à permanência, promoção e valorização do trabalho das mulheres. Esses desafios refletem-se na divisão sexual do trabalho e na associação histórica das mulheres com características emocionais, o que contribui para a crença em sua inadequação para carreiras científicas. Esta revisão narrativa visa analisar a evolução e os desafios enfrentados pelas mulheres na carreira científica no Brasil

A "second counter-reformation? Aspects of the pontificate of Pius VI reconsidered".

Radical transformations came about in the Habsburg Empire and their satellite states during the 1780s, as the Emperor Joseph II embraced the Enlightened reforms and promoted ways in which laws and a new order could be spread. The main opposition towards this sovereign and his reforms came from the Catholic Church. In 1775, shortly after he was declared pope, Pius VI issued a bull (Inscrutabile divinae) which was at the same time an anti-Enlightenment manifesto and a warning towards any criticisms within the Church of Rome. In 1781, Joseph II reformed censorship, and in 1782, began a campaign to suppress monasteries belonging to contemplative orders and issued the Edict of Tolerance. In a short period of time, the subjects of the Empire had access to great scholarly works of seventeenth and eighteenth-century Europe. Under Joseph II the newly generated intellectual culture produced an amazing number of pamphlets, books, and journals/periodicals, the like of which had never been seen before in the Habsburg territories. Public debate on the state, religion, and society accompanied the flood of short tracts, bringing together a group of intellectuals in support of “Josephinism”. A strong counter-reform movement arose in answer to this reform action; the movement was represented by members of new diplomatic class endowed with greater powers, since they were announced as the pope’s direct representatives abroad. After the suppression of the Jesuit Order, the apostolic nunciatures and printed publications became the instruments of diffusion and control of the Catholic population. The increase in anti-Enlightenment publications and the recall of the community of the faithful back to the orthodoxy was the pretext for a series of measures against the Jews and catholic reformers. Therefore Rome and Vienna became the centres of a battle whose main objective was the renewal of society or its negation. Compared to “orthodox” historiography and the main research into this topic which state Pius VI’s inadequacy when confronted by the reforms imposed by the Emperor, many of the documents consulted demonstrate a certain capacity on the part of the Church of Rome in not only resisting the wave of reforms introduced by the Hapsburg court, but also in successfully imposing its own political policy in the Italian peninsular at the same time. The answer from Pius VI led to a series of changes (among which, it should be remembered, the worsening status of the Jews and the end of Jansenism) which left lasting traces in the history of the Church, and even stronger in European history

Discovering Psychosis in “The Drowning Girl” Novel by Caitlín R. Kiernan

The purpose of the study is to discover the psychosis personality in The Drowning Girl novel by Caitlín R. Kiernan that written in 2012. The story of the novel reveals a condition of someone who suffers psychosis living her life and the psychosis in the novel shown from the dialogues and narratives form. The writer used psychoanalysis theory of Jacques Lacan that exposes Mirror Stages of protagonist and it consist three stages; Imaginary, Symbolic, and Real. Therefore, this study applied qualitative methodology and textual methodology as the analysis presented in textual form. The result of the study uncovers the symptoms form and the causes of psychosis of the protagonist. Then, the symptoms form of the psychosis in this study are hallucination and delusion which make someone who suffers psychosis hard to differentiate reality and imagination. Furthermore, the causes of psychosis which discuss in this study are the absentee of father figure, the imagination in infancy period, and the lesbian identity state

The influence of semantic and phonological factors on syntactic decisions: An event-related brain potential study

During language production and comprehension, information about a word's syntactic properties is sometimes needed. While the decision about the grammatical gender of a word requires access to syntactic knowledge, it has also been hypothesized that semantic (i.e., biological gender) or phonological information (i.e., sound regularities) may influence this decision. Event-related potentials (ERPs) were measured while native speakers of German processed written words that were or were not semantically and/or phonologically marked for gender. Behavioral and ERP results showed that participants were faster in making a gender decision when words were semantically and/or phonologically gender marked than when this was not the case, although the phonological effects were less clear. In conclusion, our data provide evidence that even though participants performed a grammatical gender decision, this task can be influenced by semantic and phonological factors

Sustainability and organic production: How information influences consumer’s expectation and preference for yogurt

The purposes of this experimental study are to investigate consumers’ attitude and general knowledge about sustainability; to evaluate how information about organic production may affect consumers’ food acceptability and expectations; to establish whether and how much commitment to sustainability influences individuals’ preferences for organic products. Results showed that consumers are aware of the sustainability concept, but they are not able to define it precisely thus indicating that sustainability is a widespread issue in individuals’ mind. This was confirmed also by the lack of information perceived by respondents about sustainable products. When subjects were grouped according to their sustainability level, the majority of them (74%) were defined as ‘‘uncertain’’. A major difference was found between ‘‘sustainable’’ and ‘‘non-sustainable’’ individuals in the attitude, purchase intentions, and behaviors as regarding organic products. Sustainable subjects were more interested in and proactive for such products. This behavioral discrepancy is in line with the liking gap for organic products found between the two groups. Indeed, when organic and conventional yogurts were evaluated for liking in blind, expected and informed conditions, sustainable subjects had a higher expectation towards organic yogurt than non-sustainable individuals. Furthermore, non-sustainable subjects expressed lower expectations from organic samples than from conventional ones, whereas the opposite behavior was observed in Sustainable subjects. Only for sustainable and uncertain subjects, organic yogurts produced negative disconfirmation, which was associated with an incomplete assimilation effect. Hence, the information about yogurt’s organic origin may affect people’s expectations, and this influence is especially found in the case of respondents which are committed to sustainability or are uncertain about this issue as compared to non-sustainable individual

Probing Spatial Locality in Ionic Liquids with the Grand Canonical Adaptive Resolution Molecular Dynamics Technique

We employ the Grand Canonical Adaptive Resolution Molecular Dynamics Technique (GC-AdResS) to test the spatial locality of the 1-ethyl 3-methyl imidazolium chloride liquid. In GC-AdResS atomistic details are kept only in an open sub-region of the system while the environment is treated at coarse-grained level, thus if spatial quantities calculated in such a sub-region agree with the equivalent quantities calculated in a full atomistic simulation then the atomistic degrees of freedom outside the sub-region play a negligible role. The size of the sub-region fixes the degree of spatial locality of a certain quantity. We show that even for sub-regions whose radius corresponds to the size of a few molecules, spatial properties are reasonably {reproduced} thus suggesting a higher degree of spatial locality, a hypothesis put forward also by other {researchers} and that seems to play an important role for the characterization of fundamental properties of a large class of ionic liquids

Avaliação clínica dos fatores de risco sistêmicos relacionado ao ardor bucal secundário

Secondary Burning Mouth (SBM) can be related to different diseases that affect the oral mucosa or represent an oral manifestation of a systemic condition presented by the patient. This study aimed to investigate whether there is an association between the complaint of SBM Complaint of Burning Mouth and Systemic Conditions presents in the patient's medical history. It was a retrospective case-control study of 102 patients with BMS and SAH or type II DM and a control group of 102 patients matched by age and sex, with SAH or type II DM and without ABS. Pearson's Chi-Square (χ2) and Fisher's Exact tests were applied to compare the groups, in addition to obtaining the odds ratio (OR) and its respective confidence interval (CI) of 95%. The multivariate logistic regression model was also applied to obtain the adjusted odds ratio (ORa). After multivariate analysis, gastritis was identified as a risk factor for SBM (ORa=2.50; 95% CI = 1.32–4.74; p=0.005). The use of antihypertensive subclasses, such as beta-blockers (ORa = 0.36; 95% CI = 0.16-0.80; p=0.012), angiotensin-converting enzyme (ACE) inhibitors (ORa = 0.19; 95% CI = 0.06-0.56; p=0.003) and angiotensin receptor blockers (ARB) (ORa = 0.26; 95% CI = 0.14-0.49; p<0.001), proved to be less associated for ABS. The present study demonstrated that SAH and type II DM were not associated with SBM. A 2.5-fold greater chance of developing SBM was observed in patients with gastritis. In addition, antihypertensive drugs from the groups of ACE inhibitors, ARBs, and beta-blockers were shown to be less associated for SBM.O Ardor Bucal Secundário (ABS) pode estar relacionado a diferentes doenças e condições que afetam a mucosa oral, ou representar uma manifestação oral de um quadro sistêmico. O propósito deste estudo foi investigar se existe associação entre o ABS queixa de Ardor Bucal e condições sistêmicas presentes na história médica do paciente. Foi realizado um estudo retrospectivo, constituído por 102 pacientes com ABS apresentando HAS ou DM tipo II, e o grupo controle constituído por 102 pacientes pareados por idade e sexo, com HAS ou DM tipo II e sem ABS. Na comparação entre os grupos, foram empregados os testes Qui-Quadrado de Pearson (χ2 ) e Exato de Fisher, além da obtenção da razão de chances (Odds ratio, OR) e seu respectivo intervalo de confiança (IC) de 95%. Foi aplicado, ainda, o modelo de regressão logística multivariada, para obtenção dos Odds ratio ajustados (ORa). Após análise multivariada, a gastrite foi identificada como fator de risco para ABS (ORa=2,50; IC 95% = 1,32–4,74; p=0,005). O uso de subclasses de anti-hipertensivos, tais como betabloqueadores (ORa = 0,36; IC 95% = 0,16-0,80; p=0,012), inibidores da enzima conversora de angiotensina (ECA) (ORa = 0,19; IC 95% = 0,06-0,56; p=0,003) e bloqueadores dos receptores da angiotensina (BRA) (ORa = 0,26; IC 95% = 0,14-0,49; p<0,001), revelou-se menos associado para o ABS. O presente estudo demonstrou que os pacientes com HAS e DM tipo II não obtiveram associação com o ABS. Todavia, nos pacientes portadores de gastrite foi observado 2,5 vezes mais chances de desenvolver a ABS. Além disso, os medicamentos anti-hipertensivos, inibidores da ECA, BRA e betabloqueadores, foram menos associados ao ABS