Kinetics of rapid growth and melting of AlNialloying crystals: phase field theoryatomistic simulations revisited.

A revised study of the growth and melting of crystals in congruently melting AlNialloy is carried out by molecular dynamics (MDs) and phase field (PF) methods. An embedded atom method (EAM) potential of Purja Pun and Mishin (200989 3245) is used to estimate the material's properties (density, enthalpy, and self-diffusion) of the B2 crystalline and liquid phases of the alloy. Using the same EAM potential, the melting temperature, density, and diffusion coefficient become well comparable with experimental data in contrast with previous works where other potentials were used.

Species Surface Distribution and Surface Tension of Aqueous Solutions of MIBC and NaCl Using Molecular Dynamics Simulations.

Methyl isobutyl carbinol (MIBC) is a high-performance surfactant with unusual interfacial properties much appreciated in industrial applications, particularly in mineral flotation. In this study, the structure of air-liquid interfaces of aqueous solutions of MIBC-NaCl is determined by using molecular dynamics simulations employing polarizable and nonpolarizable force fields. Density profiles at the interfaces and surface tension for a wide range of MIBC concentrations reveal the key role of polarizability in determining the surface solvation of Cl ions and the expulsion of non-polarizable Na ions from the interface to the liquid bulk, in agreement with spectroscopic experiments.

Crystal growth of bcc titanium from the melt and interfacial properties: A molecular dynamics simulation study.

The crystal growth kinetics and interfacial properties of titanium (Ti) are studied using molecular dynamics computer simulation. The interactions between the Ti atoms are modeled via an embedded atom method potential. First, the free solidification method (FSM) is used to determine the melting temperature T at zero pressure where the transition from liquid to body-centered cubic crystal occurs.

Doxorubicin Encapsulation in Carbon Nanotubes Having Haeckelite or Stone-Wales Defects as Drug Carriers: A Molecular Dynamics Approach.

Doxorubicin (DOX), a recognized anticancer drug, forms stable associations with carbon nanotubes (CNTs). CNTs when properly functionalized have the ability to anchor directly in cancerous tumors where the release of the drug occurs thanks to the tumor slightly acidic pH. Herein, we study the armchair and zigzag CNTs with Stone-Wales (SW) defects to rank their ability to encapsulate DOX by determining the DOX-CNT binding free energies using the MM/PBSA and MM/GBSA methods implemented in AMBER16.

Addressing low-value pharmacological prescribing in primary prevention of CVD through a structured evidence-based and theory-informed process for the design and testing of de-implementation strategies: the DE-imFAR study.

Background: De-implementation or abandonment of ineffective or low-value healthcare is becoming a priority research field globally due to the growing empirical evidence of the high prevalence of such care and its impact in terms of patient safety and social inefficiency. Little is known, however, about the factors, barriers, and facilitators involved or about interventions that are effective in promoting and accelerating the de-implementation of low-value healthcare. The De-imFAR study seeks to carry out a structured, evidence-based, and theory-informed process involving the main stakeholders (clinicians, managers, patients, and researchers) for the design, deployment, and assessment of de-implementation strategies for reducing low-value pharmacological prescribing.