scholarly journals Experimental and ReaxFF ‐based molecular dynamics studies of the reaction of oxygen with DR ‐2 as a low global warming potential working fluid

2021 ◽  
Author(s):  
Neng Tao ◽  
Yuan Cheng ◽  
Song Lu ◽  
Haoran Xing ◽  
Muhammad Usman Shahid ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Global Warming ◽  
Global Warming Potential ◽  
Working Fluid ◽  
Low Global Warming Potential

scholarly journals Experimental and ReaxFF-based molecular dynamics studies of the reaction of oxygen with DR-2 as a low global warming potential working fluid

2021 ◽  
Author(s):  
Neng Tao ◽  
Yuan Cheng ◽  
Song Lu ◽  
Haoran Xing ◽  
Muhammad Shahid ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Global Warming ◽  
Global Warming Potential ◽  
Density Functional ◽  
Oxidative Degradation ◽  
Physicochemical Characteristics ◽  
Working Fluid ◽  
Enhancement Effect ◽  
Order Kinetic ◽  
Initial Oxidation

The cis-1,1,1,4,4,4-hexafluoro-2-butene (DR-2 or HFO-1336mzz(Z)) is a novel environmentally friendly working fluid with appropriate physicochemical characteristics. The present work firstly investigates decomposition mechanism and thermal stability of DR-2 under the atmosphere containing oxygen (O2) and high temperature experimentally. The oxidative degradation features of DR-2 were explored at the temperature of 473-1073 K and the products were monitored by GC-MS and IC. The experimental and ReaxFF-based molecular dynamics results demonstrated the promotion effects of O2 on the DR-2 decomposition. The participation of O2 molecules was supposed to lower the initial thermal decomposition temperature by 240 K approximately and also would increase the number of products such as hydrogen fluoride (HF), but the enhancement effect was weakened by the increasing reaction temperature. The reasonable Arrhenius parameters calculated from the first-order kinetic analyses-based reactive molecular dynamics (RMD) simulations. Combined with density functional theory, the pathways of initial oxidation decomposition product firstly observed in the experimental and RMD simulations were proposed in this study. These results may pave the way for further study of DR-2 as a working fluid with lower global warming potential.

Interfacial anomaly in low global warming potential refrigerant blends as predicted by molecular dynamics simulations

2019 ◽  
Vol 21 (39) ◽  
pp. 22092-22102 ◽  
Author(s):  
Yuting Li ◽  
Wael A. Fouad ◽  
Lourdes F. Vega
Keyword(s):  
Molecular Dynamics ◽  
Global Warming ◽  
Molecular Dynamics Simulations ◽  
Global Warming Potential ◽  
Md Simulations ◽  
Interfacial Properties ◽  
Anomalous Behavior ◽  
Dynamics Simulations ◽  
Low Global Warming Potential

Anomalous behavior of the interfacial properties of low GWP refrigerants predicted by MD simulations.

scholarly journals New HFC/HFO Blends as Refrigerants for the Vapor-Compression Refrigeration System (VCRS)

Energies ◽  
2021 ◽  
Vol 14 (4) ◽  
pp. 946
Author(s):  
Bartosz Gil ◽  
Anna Szczepanowska ◽  
Sabina Rosiek
Keyword(s):  
Global Warming ◽  
Global Warming Potential ◽  
Mass Fraction ◽  
Vapor Compression ◽  
Refrigeration System ◽  
Operational Parameters ◽  
Vapor Compression Refrigeration ◽  
Low Global Warming Potential ◽  
Triangular Design

In this work, which is related to the current European Parliament Regulation on restrictions affecting refrigeration, four new three-component refrigerants have been proposed; all were created using low Global Warming Potential(GWP) synthetic and natural refrigerants. The considered mixtures consisted of R32, R41, R161, R152a, R1234ze (E), R1234yf, R1243zf, and RE170. These mixtures were theoretically tested with a 10% step in mass fraction using a triangular design. The analysis covered two theoretical cooling cycles at evaporating temperatures of 0 and −30 °C, and a 30 °C constant condensing temperature. The final stage of the work was the determination of the best mixture compositions by thermodynamic and operational parameters. R1234yf–R152a–RE170 with a weight share of 0.1/0.5/0.4 was determined to be the optimal mixture for potentially replacing the existing refrigerants.

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