Solubility of selected polymers in cyclohexane: comparison between Flory-Huggins interaction parameters calculated using three different molecular dynamics simulation approaches.

Accurate prediction of solubility of polymers in solvents is highly desirable in practice. To this end, the Flory-Huggins interaction parameter is commonly used and molecular dynamics simulation, a powerful computational tool, has been used for such a purpose. To calculate , there exist three possible strategies using molecular dynamics simulation.

A DFT study of the effect of hydrostatic pressure on the structure and electronic properties of sarcosine crystal.

Context: We perform density functional theory calculations to study the dependence of the structural and electronic properties of the amino acid sarcosine crystal structure on hydrostatic pressure application. The results are analyzed and compared with the available experimental data. Our findings indicate that the crystal structure and properties of sarcosine calculated using the Grimme dispersion-corrected PBE functional (PBE-D3) best agree with the available experimental results under hydrostatic pressure of up to 3.

Tutton salt (NH)Zn(SO)(HO): thermostructural, spectroscopic, Hirshfeld surface, and DFT investigations.

Context: Ammonium Tutton salts have been widely studied in recent years due to their thermostructural properties, which make them promising compounds for application in thermochemical energy storage devices. In this work, a detailed experimental study of the Tutton salt with the formula (NH)Zn(SO)(HO) is carried out. Its structural, vibrational, and thermal properties are analyzed and discussed.

Naphthalimide-Based Amphiphiles: Synthesis and DFT Studies of the Aggregation and Interaction of a Simplified Model System with Water Molecules.

Systems containing amphiphilic/pathic molecules have the tremendous capacity to self-assemble under appropriate conditions to form morphologies with well-defined structural order (systematic arrangement), nanometer-scale dimensions, and unique properties. In this work, the synthesis of novel naphthalimide-based amphiphilic probes that have 1,8-naphthalimide as the fluorescence signal reporting group, octyl as hydrophobic head, and PEG as hydrophilic tail, is described. These designed molecules represent a new class of self-assembling structures with some promising features.

Exploring the Clinical Usefulness of Undergraduate Medical Research: A Mixed-Methods Study.

Unlabelled: A significant amount of published clinical research has no measurable impact on health and disease outcomes, and research in undergraduate medical education is viewed as especially susceptible. The aims of this mixed methods study were to (a) to use group concept mapping (GCM) to explore key features identified by hospital physicians, medical educators, and medical students as central to clinical usefulness in an undergraduate medical research context, and (b) review a sample of undergraduate medical research projects based on usefulness criteria described by Ioannidis (2016). In the GCM procedure, 54 respondents (39 students, 15 physicians) from an Irish medical school participated across each of three phases: brainstorming, sorting, and rating.