scholarly journals Critical and co-operative phenomena. V. Specific heats of solids and liquids

In the first two papers in this series (Lennard-Jones and Devonshire 1937-8) we developed a simple method of calculating the free energy of a dense gas or a liquid in terms of interatomic forces. We used this to calculate critical temperatures and also vapour pressures and boiling-points. In later papers (Lennard-Jones and Devonshire 1939) we showed that the model used in the earlier papers was more appropriate to a solid than to a liquid, and that to obtain a satisfactory theory for a liquid we must modify it by introducing the concept of disorder. In this way we were able to account satisfactorily for the phenomenon of melting. In this paper we propose to use the expression for the free energy obtained in the earlier papers to calculate the specific heats of solids and liquids, and also the coefficients of thermal expansion and compressibilities. As before, we confine ourselves to the case when quantum effects are negligible.

2016 ◽  
Vol 30 (32) ◽  
pp. 1650238
Author(s):  
Mikrajuddin Abdullah

I propose a model of a material that exhibits negative thermal expansion (NTE) properties and criteria for the occurrence of linear and volumetric NTE. I derived the criteria for an arbitrary force between rigid units in the material. These criteria are also discussed specifically for the Lennard–Jones (6–12) potential and in more detail for metal–organic framework (MOF) materials comprising rigid units connected by organic linkers. Qualitatively, the model predictions can explain some observed results. Surprisingly, the model can produce equations for the transition temperature from NTE to positive thermal expansion (PTE), [Formula: see text] K, which is exactly the same as the temperature at which the glass transition begins to occur in most polymers, i.e., [Formula: see text] K.


2016 ◽  
Vol 195 ◽  
pp. 557-568 ◽  
Author(s):  
Pablo M. Piaggi ◽  
Omar Valsson ◽  
Michele Parrinello

We study by computer simulation the nucleation of a supersaturated Lennard-Jones vapor into the liquid phase. The large free energy barriers to transition make the time scale of this process impossible to study by ordinary molecular dynamics simulations. Therefore we use a recently developed enhanced sampling method [Valsson and Parrinello, Phys. Rev. Lett.113, 090601 (2014)] based on the variational determination of a bias potential. We differ from previous applications of this method in that the bias is constructed on the basis of the physical model provided by the classical theory of nucleation. We examine the technical problems associated with this approach. Our results are very satisfactory and will pave the way for calculating the nucleation rates in many systems.


2006 ◽  
Vol 113 ◽  
pp. 415-419
Author(s):  
Czesław Pakowski ◽  
Tomasz J. Kałdoński ◽  
Tadeusz Kałdoński

In the article a continuous method for measurement of wear under conditions of technically dry friction of tribological kinematic pairs of the type pin–on–disk of T–11 tester, as an example is presented. Also taken up was a test of an evolved simple method for evaluation of correction on the participation of thermal expansion in size change of a frictional kinematic pair. The analysis of obtained results showed the existence of correlation between total experimental wear and analytical value of total wear (decrease of linear dimension of pin).


2003 ◽  
Vol 119 (7) ◽  
pp. 3920-3925 ◽  
Author(s):  
James R. Morris ◽  
Xueyu Song
Keyword(s):  

Sign in / Sign up

Export Citation Format

Share Document