MODELLING OF PHASE EQUILIBRIA IN AlCu5Mg1 ALLOYS

Al-based alloys were one of the first material types to which thermodynamic phase diagram calculations were applied. Since then improvements in modelling and the increase in computing power has enabled very accurate predictions to be made for phase equilibria in real multicomponent alloys.

Theory of the strange metal Sr3Ru2O7

The bilayer perovskite Sr3Ru2O7 has been widely studied as a canonical strange metal. It exhibits T-linear resistivity and a T log(1/T) electronic specific heat in a field-tuned quantum critical fan. Criticality is known to occur in “hot” Fermi pockets with a high density of states close to the Fermi energy. We show that while these hot pockets occupy a small fraction of the Brillouin zone, they are responsible for the anomalous transport and thermodynamics of the material. Specifically, a scattering process in which two electrons from the large, “cold” Fermi surfaces scatter into one hot and one cold electron renders the ostensibly noncritical cold fermions a marginal Fermi liquid. From this fact the transport and thermodynamic phase diagram is reproduced in detail. Finally, we show that the same scattering mechanism into hot electrons that are instead localized near a 2D van Hove singularity explains the anomalous transport observed in strained Sr2RuO4.

Thermodynamic phase diagram of amyloid-β (16–22) peptide

The aggregation of monomeric amyloid β protein (Aβ) peptide into oligomers and amyloid fibrils in the mammalian brain is associated with Alzheimer’s disease. Insight into the thermodynamic stability of the Aβ peptide in different polymeric states is fundamental to defining and predicting the aggregation process. Experimental determination of Aβ thermodynamic behavior is challenging due to the transient nature of Aβ oligomers and the low peptide solubility. Furthermore, quantitative calculation of a thermodynamic phase diagram for a specific peptide requires extremely long computational times. Here, using a coarse-grained protein model, molecular dynamics (MD) simulations are performed to determine an equilibrium concentration and temperature phase diagram for the amyloidogenic peptide fragment Aβ16–22. Our results reveal that the only thermodynamically stable phases are the solution phase and the macroscopic fibrillar phase, and that there also exists a hierarchy of metastable phases. The boundary line between the solution phase and fibril phase is found by calculating the temperature-dependent solubility of a macroscopic Aβ16–22fibril consisting of an infinite number of β-sheet layers. This in silico determination of an equilibrium (solubility) phase diagram for a real amyloid-forming peptide, Aβ16–22, over the temperature range of 277–330 K agrees well with fibrillation experiments and transmission electron microscopy (TEM) measurements of the fibril morphologies formed. This in silico approach of predicting peptide solubility is also potentially useful for optimizing biopharmaceutical production and manufacturing nanofiber scaffolds for tissue engineering.

Preparation, crystal structure and solution-mediated phase transformation of a novel solid-state form of CL-20

The crystal structure, thermodynamic phase diagram, and polymorphic transformation behaviors of CL-20 acetonitrile solvate are systematically investigated.