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1. Confronting the thermodynamics knowledge gap: A short course on computational thermodynamics in Julia

Author

Paoli, Luc, Inguva, Pavan K., Haslam, Andrew J., and Walker, Pierre J.

Subjects
Physics - Physics Education
Abstract

Computational elements in thermodynamics have become increasingly important in contemporary chemical-engineering research and practice. However, traditional thermodynamics instruction provides little exposure to computational thermodynamics, leaving students ill-equipped to engage with the state-of-the-art deployed in industry and academia. The recent rise of easy-to-use open-source thermodynamic codes presents an opportunity for educators to help bridge this gap. In this work, we present a short course that was developed and rolled-out using the Clapeyron.jl package, the material of which is all openly available on GitHub. The course can serve as a foundation for others to similarly integrate computational material in thermodynamics education. The course is structured into three sections. Section one serves as a refresher and covers core material in numerical methods and thermodynamics. Section two introduces a range of thermodynamic models such as activity-coefficient models and cubic equations of state, outlining their implementation. In section three the focus is moved to deployment, guiding students on how to implement computational-thermodynamics methods covering volume solvers, saturation solvers, chemical-stability analysis and flash problems. In a pilot study conducted with both undergraduate and graduate students, participants found the material engaging and highly relevant to their chemical-engineering education.

Published
2023

3. New Methods for Calculating the Free Energy of Charged Defects in Solid Electrolytes

Author

Horton, Robert M., Haslam, Andrew J., Galindo, Amparo, Jackson, George, and Finnis, Michael W.

Subjects
Condensed Matter - Materials Science
Abstract

A methodology for calculating the contribution of charged defects to the configurational free energy of an ionic crystal is introduced. The temperature-independent Wang-Landau Monte Carlo technique is applied to a simple model of a solid electrolyte, consisting of charged positive and negative defects on a lattice. The electrostatic energy is computed on lattices with periodic boundary conditions, and used to calculate the density of states and statistical-thermodynamic potentials of this system. The free energy as a function of defect concentration and temperature is accurately described by a regular solution model up to concentrations of 10% of defects, well beyond the range described by the ideal solution theory. The approach, supplemented by short-ranged terms in the energy, is proposed as an alternative to free-energy methods that require a number of simulations to be carried out over a range of temperatures.

Published
2013
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9. Development of a SAFT-γ Mie group-contribution approach to modelling working fluids and its application in the computer-aided molecular and process design of ORCs

Author

Santiuste Martínez, Jaime, Haslam, Andrew J., Mato Chaín, Rafael Bartolomé, Santiuste Martínez, Jaime, Haslam, Andrew J., and Mato Chaín, Rafael Bartolomé

Abstract

Los ciclos de Rankine orgánicos (Organic Rankine Cycles, ORCs) se presentan como una buena alternativa para recuperar el calor residual. De entre los fluidos de trabajo posibles, los hidrofluorocarbonos (HFCs) destacan por su potencial para aumentar el rendimiento de estos ciclos. Dentro del método SAFT-γ Mie, se han desarrollado los grupos funcionales pertenecientes a los HFCs, obteniendo una estimación de la presión de vapor y de la densidad de líquido saturado con una desviación media absoluta, respecto a los datos experimentales, de 3,17% y 1,77%, respectivamente. Por último, una vez desarrollado el modelo termodinámico con la ecuación SAFT-γ Mie y analizadas las propiedades de transporte, se propone un marco para el diseño molecular y de proceso asistido por ordenador (Computer-Aided Molecular and Process Design, CAMPD), con el objetivo de maximizar la potencia obtenida con el ciclo, modificando para ello tanto el fluido de trabajo como las condiciones de operación., Organic Rankine Cycles (ORCs) are known to be a good alternative for the recovery pf waste heat. Among the wide variety of working fluids, refrigerants, in particular fluorinated hydrocarbons, have a great potential to increase the thermodynamic performance of these cycles. Within the SAFT-γ Mie approach, functional groups present in HFCs have been developed, obtaining an estimation of the vapour pressure and the saturated-liquid density with an absolute average deviation (AAD), with respect to experimental data, of 3.17% and 1.77%, respectively. Finally, once the thermodynamic model with the SAFT-γ Mie approach is developed and the transport properties are analysed, a computer-aided molecular and process design (CAMPD) framework is proposed, with the objective of maxims the power output, modifying both the working fluid and the operating conditions., Departamento de Ingeniería Química y Tecnología del Medio Ambiente, Chemical Engineering Department, Molecular Systems Engineering (MSE). Imperial College of Science, Technology and Medicine of London, Máster en Ingeniería Química

Published
2020

12. Comparison of a Novel Organic-Fluid Thermofluidic Heat Converter and an Organic Rankine Cycle Heat Engine.

Author

Kirmse, Christoph J. W., Oyewunmi, Oyeniyi A., Haslam, Andrew J., and Markides, Christos N.

Subjects
THERMODYNAMICS, MECHANICS (Physics), THERMODYNAMIC cycles, CONVERTERS (Electronics), HEAT transfer, HIGH temperatures
Abstract

The Up-THERM heat converter is an unsteady, two-phase thermofluidic oscillator that employs an organic working fluid, which is currently being considered as a prime-mover in small- to medium-scale combined heat and power (CHP) applications. In this paper, the Up-THERM heat converter is compared to a basic (sub-critical, non-regenerative) organic Rankine cycle (ORC) heat engine with respect to their power outputs, thermal efficiencies and exergy efficiencies, as well as their capital and specific costs. The study focuses on a pre-specified Up-THERM design in a selected application, a heat-source temperature range from 210 °C to 500 °C and five different working fluids (three n-alkanes and two refrigerants). A modeling methodology is developed that allows the above thermo-economic performance indicators to be estimated for the two power-generation systems. For the chosen applications, the power output of the ORC engine is generally higher than that of the Up-THERM heat converter. However, the capital costs of the Up-THERM heat converter are lower than those of the ORC engine. Although the specific costs (£/kW) of the ORC engine are lower than those of the Up-THERM converter at low heat-source temperatures, the two systems become progressively comparable at higher temperatures, with the Up-THERM heat converter attaining a considerably lower specific cost at the highest heat-source temperatures considered. [ABSTRACT FROM AUTHOR]

Published
2016
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15. Forty truth and other truths / Andrew J. Haslam.

Author

Haslam, Andrew J., Haslam, Andrew J., Haslam, Andrew J., and Haslam, Andrew J.

Abstract

187 p. : photographs ; 23 cm., "An interesting publication on the life of a soldier in the Philippine Island. Also touching on the life and habits of the Tagalogs."--T.p., United States and Its Territories, 1898-1930: The Age of Imperialism, (dlps) ANF7363.0001.001, (lccallno) DS 683.7 .H35 1900, http://quod.lib.umich.edu/t/text/accesspolicy.html

Published
1900

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