Computational Thermodynamics and Kinetics in Materials Modelling and Simulations

Over the past two decades, Computational Thermodynamics and Kinetics have been tremendously contributed to materials modeling and simulations and the demands on quantitative conceptual design and processing of various advanced materials arisen from various industries and academic institutions involved in materials manufacturing, engineering and applications are still rapidly increasing

N-(3,4-Dichloro­phen­yl)thio­urea

In the title compound, C7H6Cl2N2S, the benzene ring and the mean plane of the thio­urea fragment [—N—C(=S)—N] make a dihedral angle of 66.77 (3)°. Inter­molecular N—H⋯S and N—H⋯Cl hydrogen bonds link the mol­ecules into a three-dimensional network

Wigner solution of the quark gap equation

Solutions and their evolutions of the quark gap equation are studied within the Nambu-Jona--Lasinio model, which is a basic issue for studying the QCD phase structure and locating the possible critical end point. It is shown that in the chiral limit case of the vacuum, chiral symmetry will hold if the coupling strength $G$ is small, then the system only has the Wigner solution at $M=0$. If increasing $G$, two symmetric minima will appear as the positive and `negative' Nambu solutions, however, the solution $M=0$ now corresponds to a maximum instead of a minimum of the thermodynamical potential, so is not a physically stable state anymore (we call it `pseudo-Wigner solution'). Besides, it is shown that as the current quark mass $m$ increases, the pseudo-Wigner solution will become negative, and disappear together with the negative Nambu solution if $m$ is large enough. Similar things happen if we increase the temperature or quark chemical potential $\mu$. Some interesting phenomenon is, from some $\mu$ a second local minimum will show up. As $\mu$ increases gradually, it will be stabler than the Nambu solution, survives even the Nambu solution disappears, and approaches $m$, which are just the features of the Wigner solution we expect.Comment: version accepted for publication in the European Physical Journal

catena-Poly[[triaqua­(pyridine-κN)nickel(II)]-μ-sulfato-κ2 O:O′]

The title compound, [Ni(SO4)(C5H5N)(H2O)3]n, was synthesized by the hydro­thermal reaction of NiSO4·6H2O, pyridine and water. The central NiII atom is coordinated in a distorted octa­hedral environment by a pyridine N atom, three aqua O atoms and two O atoms of bridging sulfate anions, yielding a zigzag chain. A three-dimensional network is generated via complex hydrogen bonds involving the sulfate and aqua ligands and a pyridine C—H group