scholarly journals Role of Long-Range Dispersion Forces in Modeling of MXenes as Battery Electrode Materials

2019 ◽  
Vol 123 (7) ◽  
pp. 4064-4071
Author(s):  
Alexander S. Tygesen ◽  
Mohnish Pandey ◽  
Tejs Vegge ◽  
Kristian S. Thygesen ◽  
Juan M. García-Lastra
1962 ◽  
Vol 40 (1) ◽  
pp. 1287-1298 ◽  
Author(s):  
L. Salem

The various long-range forces which are effective between molecules in their electronic ground states are examined. Orders of magnitude are given for those forces which should occur in the interaction of lipide and protein chains. It is found that electrostatic forces should be responsible for bringing and holding together protein and lipide components, but London – Van der Waals dispersion forces are probably of paramount importance in maintaining the lipide chains together in micelles or double layers.Special attention is drawn to the dispersion forces and to the conditions under which these forces are locally additive; one can calculate accurate values of the dispersion energy of interaction between saturated hydrocarbon chains at short distances (a few angstroms apart) by adding all the bond–bond interactions. A general expression is given for the dispersion energy between two parallel and opposed chains built out of identical units, and numerical values are given for the case of closely packed hydrocarbon chains.The total attraction energy is extremely sensitive to the intermolecular distance. The role of this "distance-specificity" in interactions involving unsaturated fatty acid chains and its contribution to the stability of lipoproteins is briefly examined.


1962 ◽  
Vol 40 (9) ◽  
pp. 1287-1298 ◽  
Author(s):  
L. Salem

The various long-range forces which are effective between molecules in their electronic ground states are examined. Orders of magnitude are given for those forces which should occur in the interaction of lipide and protein chains. It is found that electrostatic forces should be responsible for bringing and holding together protein and lipide components, but London – Van der Waals dispersion forces are probably of paramount importance in maintaining the lipide chains together in micelles or double layers.Special attention is drawn to the dispersion forces and to the conditions under which these forces are locally additive; one can calculate accurate values of the dispersion energy of interaction between saturated hydrocarbon chains at short distances (a few angstroms apart) by adding all the bond–bond interactions. A general expression is given for the dispersion energy between two parallel and opposed chains built out of identical units, and numerical values are given for the case of closely packed hydrocarbon chains.The total attraction energy is extremely sensitive to the intermolecular distance. The role of this "distance-specificity" in interactions involving unsaturated fatty acid chains and its contribution to the stability of lipoproteins is briefly examined.


2013 ◽  
pp. 97-116 ◽  
Author(s):  
A. Apokin

The author compares several quantitative and qualitative approaches to forecasting to find appropriate methods to incorporate technological change in long-range forecasts of the world economy. A?number of long-run forecasts (with horizons over 10 years) for the world economy and national economies is reviewed to outline advantages and drawbacks for different ways to account for technological change. Various approaches based on their sensitivity to data quality and robustness to model misspecifications are compared and recommendations are offered on the choice of appropriate technique in long-run forecasts of the world economy in the presence of technological change.


2002 ◽  
Vol 47 (19) ◽  
pp. 3137-3149 ◽  
Author(s):  
M. Morcrette ◽  
Y. Chabre ◽  
G. Vaughan ◽  
G. Amatucci ◽  
J.-B. Leriche ◽  
...  

2000 ◽  
Vol 655 ◽  
Author(s):  
Cesar Guerrero ◽  
Florencio Sánchez ◽  
José Roldán ◽  
Frank Güell ◽  
María V. García-Cuenca

AbstractA comparison of pulsed laser deposited PbZr0.53Ti0.47O3 (PZT) thin film capacitors with SrRuO3 (SRO) and LaNiO3 (LNO) electrodes on (001) yttria-stabilized zirconia (YSZ) and lattice matched (001) LaAlO3 substrates is presented. Both electrode materials allow for the formation of ferroelectric capacitors with large remnant polarization (20-30 μC/cm2) and negligible fatigue, although slight differences arise regarding the promotion of either the rhombohedral or tetragonal phases of PZT. Far more crucial seems to be the tendency of SrRuO3 to develop a rougher surface at either small (<30 nm) or large thickness (>100 nm), and on YSZ substrates. In those cases a highly defective and possibly low dielectric interface forms between the electrode and the ferroelectric layer, resulting in greatly degraded ferroelectric performance. LaNiO3 is free from these limitations except for the cracks forming at very large thickness (>300 nm), and therefore appears as a more versatile electrode material.


2009 ◽  
Vol 24 (08n09) ◽  
pp. 1721-1742 ◽  
Author(s):  
V. M. MOSTEPANENKO ◽  
R. S. DECCA ◽  
E. FISCHBACH ◽  
B. GEYER ◽  
G. L. KLIMCHITSKAYA ◽  
...  

The Lifshitz theory of dispersion forces leads to thermodynamic and experimental inconsistencies when the role of drifting charge carriers is included in the model of the dielectric response. Recently modified reflection coefficients were suggested that take into account screening effects and diffusion currents. We demonstrate that this theoretical approach leads to a violation of the third law of thermodynamics (Nernst's heat theorem) for a wide class of materials and is excluded by the data from two recent experiments. The physical reason for its failure is explained by the violation of thermal equilibrium, which is the fundamental applicability condition of the Lifshitz theory, in the presence of drift and diffusion currents.


2001 ◽  
Vol 688 ◽  
Author(s):  
St. Schneider ◽  
H. Kohlstedt ◽  
R. Waser

AbstractNoble metals like platinum or irdium are used as electrode materials in DRAM or FRAM devices. Their etch process is a challenge as conventional, sputter driven etch processes either result in redeposition problems (fences) or in a severe sloping (loss of dimension control) and are not acceptable for high density integration architectures. The high temperature etch regime offers a solution by increasing the chemical etch component and thus the volatility of the etch products.As previously reported, the platinum etch rate increases exponentially for a chlorine etch process with increasing wafer temperature. In this study we investigate the particular role of carbon monoxide in a Cl2/CO etch process. We find that carbon monoxide additions to a chlorine process boost the chemical component of the platinum etch rate very significantly, exceeding the effects in the chlorine only process regime by far. Additionally we compare these results with a Cl2/O2 and a Cl2/CO2 process chemistry, which are not found to be particularly beneficial.To better understand the etch process we use an energy dispersive quadrupole mass spectrometer for in situ monitoring, attached to the chamber at two different locations. We are able to position the probe orifice at the place of the wafer electrode, to record ion energy and ion mass spectra of species impinging on the wafer plane. A second off axis position allows for etch product monitoring.


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