Correlations in the Structure and Dynamics of Ionic Liquids

2009 ◽  
Vol 62 (4) ◽  
pp. 288 ◽  
Author(s):  
Angus Gray-Weale
Keyword(s):  
Ionic Liquids ◽  
Quantum Chemical ◽  
High Performance ◽  
Room Temperature ◽  
Charged Particles ◽  
Theoretical Work ◽  
Theoretical Methods ◽  
Structure And Dynamics ◽  
Electrical Conductivities ◽  
Performance Computing

A very great deal of the experimental work on room-temperature ionic liquids was done after high-performance computing became readily available for quantum-chemical or molecular-dynamic calculations. I explore the use of modern computational methods to guide or aid laboratory work, and the importance of ‘old-fashioned’ theory, from before the age of fast computers. Debye and Hückel published the first really important theoretical work on correlations between charged particles, and the Nernst–Einstein formula is still used to understand electrical conductivities. I assess the usefulness of all these theoretical methods and ideas, and discuss the particular difficulties presented by ionic liquids.

scholarly journals Structure and dynamics of room temperature ionic liquids with bromide anion: results from 81 Br NMR spectroscopy

2015 ◽  
Vol 53 (5) ◽  
pp. 369-378 ◽  
Author(s):  
Takatsugu Endo ◽  
Mamoru Imanari ◽  
Yuki Hidaka ◽  
Hiroko Seki ◽  
Keiko Nishikawa ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Nmr Spectroscopy ◽  
Room Temperature ◽  
Room Temperature Ionic Liquids ◽  
Bromide Anion ◽  
Structure And Dynamics

scholarly journals D6.3 Report on stochastic optimisation for simple problems

2021 ◽  
Author(s):  
Q. Ayoul-Guilmard ◽  
S. Ganesh ◽  
F. Nobile ◽  
R. Rossi ◽  
C. Soriano
Keyword(s):  
At Risk ◽  
High Performance Computing ◽  
Cost Efficiency ◽  
Value At Risk ◽  
High Performance ◽  
Risk Measure ◽  
Conditional Value At Risk ◽  
Theoretical Methods ◽  
Stochastic Optimisation ◽  
Performance Computing

This report addresses the general matter of optimisation under uncertainties, following a previous report on stochastic sensitivities (deliverable 6.2). It describes several theoretical methods, as well their application into implementable algorithms. The specific case of the conditional value at risk chosen as risk measure, with its challenges, is prominently discussed. In particular, the issue of smoothness – or lack thereof – is addressed through several possible approaches. The whole report is written in the context of high-performance computing, with concern for parallelisation and cost-efficiency.

How to access structure and dynamics of solutions: The capabilities of computational methods (Special Topic Article)

2006 ◽  
Vol 78 (3) ◽  
pp. 525-539 ◽  
Author(s):  
Bernd M. Rode ◽  
Thomas S. Hofer
Keyword(s):  
High Performance ◽  
Dynamical Behavior ◽  
Experimental Studies ◽  
Theoretical Models ◽  
Special Topic ◽  
Correct Interpretation ◽  
Structure And Dynamics ◽  
Chemistry Research ◽  
Liquid Systems ◽  
Performance Computing

The progress of computational chemistry in the treatment of liquid systems is outlined, and the combination of the statistical methods (Monte Carlo, MC, and molecular dynamics, MD) with quantum mechanics as the main foundation of this progress is emphasized. The difficulties of experimental studies of liquid systems without having obtained sophisticated theoretical models describing the structural entities and the dynamical behavior of these liquids demonstrate that chemistry research is in a transition phase, where theory and high-performance computing have not only become a valuable supplement, but an essential and almost indispensable component to secure a correct interpretation of measured data.

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