Temperature-dependent water structure: Ab initio and empirical model predictions

2005 ◽  
Vol 405 (4-6) ◽  
pp. 294-299 ◽  
Author(s):  
Yves A. Mantz ◽  
Bin Chen ◽  
Glenn J. Martyna
Keyword(s):  
Ab Initio ◽  
Empirical Model ◽  
Water Structure ◽  
Temperature Dependent ◽  
Model Predictions

scholarly journals Temperature-Dependent Properties of Molten Li2BeF4 Salt Using Ab Initio Molecular Dynamics

ACS Omega ◽  
2021 ◽  
Author(s):  
Khagendra Baral ◽  
Saro San ◽  
Ridwan Sakidja ◽  
Adrien Couet ◽  
Kumar Sridharan ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Temperature Dependent ◽  
Temperature Dependent Properties

scholarly journals Ab initio based models for temperature-dependent magnetochemical interplay in bcc Fe-Mn alloys

2021 ◽  
Vol 103 (2) ◽  
Author(s):  
Anton Schneider ◽  
Chu-Chun Fu ◽  
Osamu Waseda ◽  
Cyrille Barreteau ◽  
Tilmann Hickel
Keyword(s):  
Ab Initio ◽  
Temperature Dependent

scholarly journals Empirical Model With Excellent Statistical Properties for Describing Temperature-Dependent Developmental Rates of Insects and Mites

2017 ◽  
Vol 110 (3) ◽  
pp. 302-309 ◽  
Author(s):  
David A. Ratkowsky ◽  
Gadi V. P. Reddy
Keyword(s):  
Nonlinear Regression ◽  
Empirical Model ◽  
Minimum Variance ◽  
Statistical Properties ◽  
Parameter Estimates ◽  
Regression Equations ◽  
Temperature Dependent ◽  
Temperature Range ◽  
Least Squares Estimators ◽  
Development Rates

Abstract Previous empirical models for describing the temperature-dependent development rates for insects include the Briére, Lactin, Beta, and Ratkowsky models. Another nonlinear regression model, not previously considered in population entomology, is the Lobry–Rosso–Flandrois model, the shape of which is very close to that of the Ratkowsky model in the suboptimal temperature range, but which has the added advantage that all four of its parameters have biological meaning. A consequence of this is that initial parameter estimates, needed for solving the nonlinear regression equations, are very easy to obtain. In addition, the model has excellent statistical properties, with the estimators of the parameters being “close-to-linear,” which means that the least squares estimators are close to being unbiased, normally distributed, minimum variance estimators. The model describes the pooled development rates very well throughout the entire biokinetic temperature range and deserves to become the empirical model of general use in this area.

Mechanism Investigation of Temperature Dependent Growth and Etching Process of GeCl4 on SiGe Surface: ab-initio Study

2021 ◽  
Author(s):  
Ji Young Park ◽  
Gyeom Kim ◽  
Jin Bum Kim ◽  
Sang-Moon Lee ◽  
Sae-jin Kim ◽  
...  
Keyword(s):  
Ab Initio ◽  
Etching Process ◽  
Ab Initio Study ◽  
Temperature Dependent ◽  
Dependent Growth

Ab initio spectroscopy of water under electric fields

2019 ◽  
Vol 21 (38) ◽  
pp. 21205-21212 ◽  
Author(s):  
Giuseppe Cassone ◽  
Jiri Sponer ◽  
Sebastiano Trusso ◽  
Franz Saija
Keyword(s):  
Ab Initio ◽  
Raman Spectra ◽  
Electric Fields ◽  
Liquid Water ◽  
High Frequency ◽  
Water Structure ◽  
Ir And Raman Spectra ◽  
Bulk Liquid ◽  
Librational Mode ◽  
Ir And Raman

IR and Raman spectra of bulk liquid water under intense electric fields reveal the contraction of both spectra and the onset of a novel high-frequency librational mode band. Moreover, the water structure evolves toward “ice-like” arrangements.

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