Comparison of atomic simulation methods for computing thermal conductivity of n-decane at sub/supercritical pressure

2021 ◽  
Vol 342 ◽  
pp. 117478
Author(s):  
Xueming Yang ◽  
Yue Gao ◽  
Mingli Zhang ◽  
Wenchao Jiang ◽  
Bingyang Cao
Keyword(s):  
Thermal Conductivity ◽  
Supercritical Pressure ◽  
Simulation Methods ◽  
Atomic Simulation

Determining the thermal resistance of a highly insulated wall containing vacuum insulation panels through experimental, calculation and numerical simulation methods

2020 ◽  
pp. 174425912098003
Author(s):  
Travis V Moore ◽  
Cynthia A. Cruickshank ◽  
Ian Beausoleil-Morrison ◽  
Michael Lacasse
Keyword(s):  
Thermal Conductivity ◽  
Thermal Resistance ◽  
Effective Thermal Conductivity ◽  
Edge Effect ◽  
3D Simulation ◽  
Simulation Methods ◽  
Zone Method ◽  
Vacuum Insulation ◽  
Thermal Bridges ◽  
Wall Assembly

The purpose of this paper is to investigate the potential for calculation methods to determine the thermal resistance of a wall system containing vacuum insulation panels (VIPs) that has been experimentally characterised using a guarded hot box (GHB) apparatus. The VIPs used in the wall assembly have not been characterised separately to the wall assembly, and therefore exact knowledge of the thermal performance of the VIP including edge effect is not known. The calculations and simulations are completed using methods found in literature as well as manufacturer published values for the VIPs to determine the potential for calculation and simulation methods to predict the thermal resistance of the wall assembly without the exact characterisation of the VIP edge effect. The results demonstrate that disregarding the effect of VIP thermal bridges results in overestimating the thermal resistance of the wall assembly in all calculation and simulation methods, ranging from overestimates of 21% to 58%. Accounting for the VIP thermal bridges using the manufacturer advertised effective thermal conductivity of the VIPs resulted in three methods predicting the thermal resistance of the wall assembly within the uncertainty of the GHB results: the isothermal planes method, modified zone method and the 3D simulation. Of these methods only the 3D simulation can be considered a potential valid method for energy code compliance, as the isothermal planes method requires too drastic an assumption to be valid and the modified zone method requires extrapolating the zone factor beyond values which have been validated. The results of this work demonstrate that 3D simulations do show potential for use in lieu of guarded hot box testing for predicting the thermal resistance of wall assemblies containing both VIPs and steel studs. However, knowledge of the VIP effective thermal conductivity is imperative to achieve reasonable results.

Comparison of atomic-level simulation methods for computing thermal conductivity

2002 ◽  
Vol 65 (14) ◽  
Author(s):  
Patrick K. Schelling ◽  
Simon R. Phillpot ◽  
Pawel Keblinski
Keyword(s):  
Thermal Conductivity ◽  
Atomic Level ◽  
Simulation Methods

scholarly journals Mining the Protein Data Bank to improve prediction of changes in protein-protein binding

PLoS ONE ◽  
2021 ◽  
Vol 16 (11) ◽  
pp. e0257614
Author(s):  
Samuel Coulbourn Flores ◽  
Athanasios Alexiou ◽  
Anastasios Glaros
Keyword(s):  
Protein Binding ◽  
Protein Data Bank ◽  
Protein Interactions ◽  
Data Bank ◽  
Affinity Maturation ◽  
Implicit Solvent ◽  
Simulation Methods ◽  
Mean Square ◽  
Protein Protein Interactions ◽  
Atomic Simulation

Predicting the effect of mutations on protein-protein interactions is important for relating structure to function, as well as for in silico affinity maturation. The effect of mutations on protein-protein binding energy (ΔΔG) can be predicted by a variety of atomic simulation methods involving full or limited flexibility, and explicit or implicit solvent. Methods which consider only limited flexibility are naturally more economical, and many of them are quite accurate, however results are dependent on the atomic coordinate set used. In this work we perform a sequence and structure based search of the Protein Data Bank to find additional coordinate sets and repeat the calculation on each. The method increases precision and Positive Predictive Value, and decreases Root Mean Square Error, compared to using single structures. Given the ongoing growth of near-redundant structures in the Protein Data Bank, our method will only increase in applicability and accuracy.

Sign in / Sign up

Export Citation Format

Share Document