Cross Second Virial Coefficient of the H2O–CO System from a New Ab Initio Pair Potential

The cross second virial coefficient $$B_{12}$$ B 12 for the interaction between water (H2O) and carbon monoxide (CO) was obtained with low uncertainty at temperatures from 200 K to 2000 K employing a new intermolecular potential energy surface (PES) for the H2O–CO system. This PES was fitted to interaction energies determined for about 58 000 H2O–CO configurations using high-level quantum-chemical ab initio methods up to coupled cluster with single, double, and perturbative triple excitations [CCSD(T)]. The cross second virial coefficient $$B_{12}$$ B 12 was extracted from the PES using a semiclassical approach. An accurate correlation of the calculated $$B_{12}$$ B 12 values was used to determine the dilute gas cross isothermal Joule–Thomson coefficient, $$\phi _{12}=B_{12}-T(\mathrm {d}B_{12}/\mathrm {d}T)$$ ϕ 12 = B 12 - T ( d B 12 / d T ) . The predicted values for both $$B_{12}$$ B 12 and $$\phi _{12}$$ ϕ 12 agree reasonably well with the few existing experimental data and older calculated values and should be the most accurate estimates of these quantities to date.

Influence of Thomson effect on amorphization in phase-change memory: Dimensional analysis based on Buckingham’s П theorem for Ge2Sb2Te5

To evaluate the Thomson effect on the temperature increase in Ge2Sb2Te5 (GST)-based phase-change random access memory (PCRAM), we created new dimensionless numbers based on Buckingham’s П theorem. The influence of the Thomson effect on the temperature increase depends on the dominant factor of electrical resistance in a PCRAM cell. When the effect is dominated by the volumetric resistance of the phase-change material (C=ρcΔx/σ≪O(1)), the dimensionless evaluation number is B=μTσ∆ϕk, where ρc is the contact resistance, Δx is the thickness of PCM, σ and k are the electrical and thermal conductivities, μT is the Thomson coefficient, and Δφ is the voltage. When the contact resistance cannot be ignored, the evaluation number is B/(1 + C). The characteristics of hexagonal-type crystalline GST in a PCRAM cell were numerically investigated using the defined dimensionless parameters. Although the contact resistance of GST exceeded the volumetric resistance across the temperature range, the ratio of contact resistance to the whole resistance reduced with increasing temperature. Moreover, increasing the temperature of GST enhanced the influence of the Thomson effect on the temperature distribution. At high temperatures, the Thomson effect suppressed the temperature increase by approximately 10–20%.

Accurate Assessment of Joule-Thomson Inversion Temperature at Zero Pressure of Imperfect Gases

Background: The aim of this work is to propose an approach for estimating the Joule-Thomson coefficient as an important parameter necessary to the study of changes in fluid temperature at a given change in pressure at constant enthalpy. Objective: The analytical approach presented in this work is very appropriate for detailed studies of the Joule-Thomson inversion temperature at zero pressure for arbitrary temperature values. Methods: A new approach is suggested for the accurate determination of the Joule-Thomson inversion temperature at zero pressure using the virial coefficient of the Lennard-Jones (12-6) potential. Results: The usefulness and efficiency of the method are tested by application to various gase Ar, He,Ne,H2,O2,CO2CO,CH4,Xe, Kr,N2 and Air. The results obtained are in good agreement with other approximation and experimental data. Conclusion: The suggested formula enables correct and rapid calculation of the JT inversion temperature at zero pressure.

Characteristic temperatures of a triplon system of dimerized quantum magnets

Exploiting the analogy between ultracold atomic gases and the system of triplons, we study magneto-thermodynamic properties of dimerized quantum magnets in the framework of Bose–Einstein condensation (BEC). Particularly, introducing the inversion (or Joule–Thomson) temperature [Formula: see text] as the point where Joule–Thomson coefficient of an isenthalpic process changes its sign, we show that for a simple paramagnet, this temperature is infinite, while for three-dimensional (3D) dimerized quantum magnets it is finite and always larger than the critical temperature [Formula: see text] of BEC. Below the inversion temperature [Formula: see text], the system of triplons may be in a liquid phase, which undergoes a transition into a superfluid phase at [Formula: see text]. The dependence of the inversion temperature on the external magnetic field [Formula: see text] has been calculated for quantum magnets of TlCuCl3 and Sr3Cr2O8.