Self-Growing Organic Materials.

The growth of living systems is ubiquitous. Living organisms can continually update their sizes, shapes, and properties to meet various environmental challenges. Such a capability is also demonstrated by emerging self-growing materials that can incorporate externally provided compounds to grow as living organisms. In this Minireview, we summarize these materials in terms of six aspects. First, we discuss their essential characteristics, then describe the strategies for enabling crosslinked organic materials to self-grow from nutrient solutions containing polymerizable compounds. The developed examples are grouped into five categories based on their molecular mechanisms. We then explain the mechanism of mass transport within polymer networks during growth, which is critical for controlling the shape and morphology of the grown products. Afterwards, simulation models built to explain the interesting phenomena observed in self-growing materials are discussed. The development of self-growing materials is accompanied by various applications, including tuning bulk properties, creating textured surfaces, growth-induced self-healing, 4D printing, self-growing implants, actuation, self-growing structural coloration, and others. These examples are then summed up. Finally, we discuss the opportunities brought by self-growing materials and their facing challenges.

A Hundred-Year-Old Experiment Re-evaluated: Accurate Ab†Initio Monte†Carlo Simulations of the Melting of Radon.

State-of-the-art relativistic coupled-cluster theory is used to construct many-body potentials for the noble-gas element radon to determine its bulk properties including the solid-to-liquid phase transition from parallel tempering Monte Carlo simulations through either direct sampling of the bulk or from a finite cluster approach. The calculated melting temperature are 200(3) K and 200(6) K from bulk simulations and from extrapolation of finite cluster values, respectively. This is in excellent agreement with the often debated (but widely cited) and only available value of 202 K, dating back to measurements by Gray and Ramsay in 1909.

Efficient optimization of van der Waals parameters from bulk properties.

Due to the computational cost involved, when developing a force field for new compounds, one often avoids fitting van der Waals (vdW) terms, instead relying on a general force field based on the atom type. Here, we provide a novel approach to efficiently optimize vdW terms, based on both ab initio dimer energies and condensed phase properties. The approach avoids the computational challenges of searching the parameter space by using an extrapolation method to obtain a reliable difference quotient for the parameter derivatives based on the central difference. The derivatives are then used in an active-space optimization method which convergences quadratically. This method is applicable to polarizable and nonpolarizable force fields, although we focus on the parameterization of the AMBER force field. The scaling of the electrostatic potential (ESP) of the compounds is also studied. The algorithm is tested on 12 compounds, reducing the root mean squared error (RMSE) of the density from 0.061 g/cm(3) with GAFF parameters to 0.004 g/cm(3) , and the heat of vaporization from 1.13 to 0.05 kcal/mol. This is done with only four iterations of molecular dynamic runs. Using the optimized vdW parameters, the RMSE of the self-diffusion (Dself ) was reduced from 1.22 × 10(-9) to 0.78 × 10(-9) m(2) s(-1) and the RMSE of the hydration free energies (ΔGsolv ) was reduced from 0.30 to 0.26 kcal/mol. Scaling the ESP to improve dimer energies resulted in the Dself RMSE improving to 0.77× 10(-9) m(2) s(-1) , but the ΔGsolv worsened to 0.33 kcal/mol.

Varied Bulk Powder Properties of Micro-Sized API within Size Specifications as a Result of Particle Engineering Methods.

Micronized particles are commonly used to improve the content uniformity (CU), dissolution performance, and bioavailability of active pharmaceutical ingredients (API). Different particle engineering routes have been developed to prepare micron-sized API in a specific size range to deliver desirable biopharmaceutical performance. However, such API particles still risk varying bulk powder properties critical to successful manufacturing of quality drug products due to different particle shapes, size distribution, and surface energetics, arising from the anisotropy of API crystals. In this work, we systematically investigated key bulk properties of 10 different batches of Odanacatib prepared through either jet milling or fast precipitation, all of which meet the particle size specification established to ensure equivalent biopharmaceutical performance. However, they exhibited significantly different powder properties, solid-state properties, dissolution, and tablet CU. Among the 10 batches, a directly precipitated sample exhibited overall best performance, considering tabletability, dissolution, and CU. This work highlights the measurable impact of processing route on API properties and the importance of selecting a suitable processing route for preparing fine particles with optimal properties and performance.

Addition of Sn to TiNb alloys to improve mechanical performance and surface properties conducive to enhanced cell activity.

Titanium (Ti) alloys with Niobium (Nb) and Tin (Sn) were prepared in order to conduct a systematic study on the bulk and surface properties of as-cast c.p.Ti, binary Ti-40Nb and Ti-10Sn, and ternary Ti-10Nb-5Sn (at.%) to ascertain whether Sn content can be used as an enhancer for cell activity. From a metallurgy viewpoint, a range of binary and ternary alloys displaying distinctive Ti phases (i.e. ß, α', α") were achieved at room temperature. Their surface (oxide thickness and composition, roughness, contact angle) and bulk (compressive stiffness, strength, elongation, microhardness, electrical resistance) features were characterised. The same surface roughness was imparted on all the alloys, therefore substrate-cell interactions were evaluated independently from this variable. The physico-mechanical properties of the ternary alloy presented the highest strength to stiffness ratio and thereby proved the most suitable for load-bearing orthopaedic applications. From a cellular response viewpoint, their cytotoxicity, ability to adsorb proteins, to support cell growth and to promote proliferation were studied. Metabolic activity using a mouse model was monitored for a period of 12 days to elucidate the mechanism behind an enhanced proliferation rate observed in the Sn-containing alloys. It was hypothesised that the complex passivating surface oxide layer and the bulk inhomogeneity with two dominant Ti phases were responsible for this phenomenon.

On the effects of blending, physicochemical properties, and their interactions on the performance of carrier-based dry powders for inhalation - A review.

Blending drug and carrier powders to produce homogeneous drug-carrier adhesive mixtures is a key step in the production of dry powder inhaler (DPI) formulations. Although the blending conditions can result in different conclusions or probably change the outcome of a study entirely if being selected differently, there is a scarcity of data on the influence of blending processes on the physicochemical properties of bulk powder formulations and the follow-on effects on DPI performance. This paper provides an overview of the interactions between variables related to blending conditions (e.g. blending equipment, time, speed and sequence as well as environmental humidity) and powder physicochemical properties (e.g. size distribution, shape distribution, density, anomeric composition, electrostatic charge, surface, and bulk properties), and their effects on the performance of adhesive mixtures for inhalation in terms of drug content homogeneity, drug-carrier adhesion, and drug aerosolisation behaviour. The relevance of carrier payload, batch size and segregation was also discussed. Challenges and future directions were identified. This review therefore contributes towards a better understanding of the blending process, powder physicochemical properties, and their interlinked effects on the fundamental understanding of adhesive mixtures for inhalation. The knowledge gained is essential to ensure optimum blending and thereby controlled functionality of DPIs.

Influence of mannitol concentration on the physicochemical, mechanical and pharmaceutical properties of lyophilised mannitol.

Mannitol is a pharmaceutical excipient that is receiving increased popularity in solid dosage forms. The aim of this study was to provide comparative evaluation on the effect of mannitol concentration on the physicochemical, mechanical, and pharmaceutical properties of lyophilised mannitol. The results showed that the physicochemical, mechanical and pharmaceutical properties of lyophilised mannitol powders are strong functions of mannitol concentration. By decreasing mannitol concentration, the true density, bulk density, cohesivity, flowability, netcharge-to-mass ratio, and relative degree of crystallinity of LM were decreased, whereas the breakability, size distribution, and size homogeneity of lyophilised mannitol particles were increased. The mechanical properties of lyophilised mannitol tablets improved with decreasing mannitol concentration. The use of lyophilised mannitol has profoundly improved the dissolution rate of indomethacin from tablets in comparison to commercial mannitol. This improvement exhibited an increasing trend with decreasing mannitol concentration. In conclusion, mannitols lyophilised from lower concentrations are more desirable in tableting than mannitols from higher concentrations due to their better mechanical and dissolution properties.