A molecular dynamics study on the thermal properties of carbon-based gold nanoparticles

Gowdini, Ehsan; Ahmad, Ashfaq; Mabudi, A.; Hadipour, Nasser L.; Kharazian, Bahar

doi:10.1007/s00894-020-04559-2

Cited by 5 publications

(1 citation statement)

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“…The Molecular Dynamics and Monte Carlo simulations in tandem with the thermodynamic integration [73] and free energy perturbation [74] methods can be used to calculate the Helmholtz free energy and other thermodynamic properties. The electronic structure methods or well-parameterized EFF can be used in MD simulations to the vibration DOS and to calculate the thermodynamic properties such as heat capacity [75]. The heat capacity can be directly evaluated in MD or MC simulations as T 2 , where E is total energy calculated at each simulation step, and the brackets indicate the average over the sequence of configurations produced during the MD or MC steps.…”

Section: The Heat Capacity In the Debye Model Ismentioning

confidence: 99%

Applications of Calorimetry

2022

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José Luis Rivera-Armenta has a BSc in Chemical Engineering, an MSc in Petroleum Technology and Petrochemicals, and a Ph.D. in Chemical Engineering, all from the Technological Institute of Madero City (ITCM), México. Since 2003, he has been a full-time professor in postgraduate programs at ITCM and head of the thermal analysis, injection, and extrusion laboratory. He has been responsible for several research projects sponsored by Consejo Nacional de Ciencia y Tecnología (CONACYT) and the National Technological Institute of México (TecNM). He has advised bachelor's, master's, and Ph.D. theses. He has published fifty-six scientific articles and six book chapters and has edited three books and one special journal issue. Dr. Rivera-Armenta is also an active reviewer for several journals. Cynthia Graciela Flores-Hernández received a BSc and MSc in Chemical Engineering from the Technological Institute of Madero City (ITCM), Mexico. She also obtained a Ph.D. in Environmental Sciences from the Autonomous Mexico State University (UAEM). In addition, she completed a postdoctoral stay at the Querétaro Institute of Technology (ITQ ), Mexico. She is currently a professor in the Metal-Mechanics Department at ITQ. She has advised bachelor´s and master's students. In addition, she has directed several research projects to respond to national problems. Her research interests include the synthesis and characterization of composite materials using biopolymers, polymer manufacturing by 3D printing, casting, and extrusion.

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Section: The Heat Capacity In the Debye Model Ismentioning

confidence: 99%