Isotropic Periodic Sum Treatment of Long-Range Electrostatic Interactions in Combined Quantum Mechanical and Molecular Mechanical Calculations

2014 ◽  
Vol 10 (1) ◽  
pp. 134-145 ◽  
Author(s):  
Pedro Ojeda-May ◽  
Jingzhi Pu
Keyword(s):  
Long Range ◽  
Electrostatic Interactions ◽  
Quantum Mechanical

scholarly journals Polarizable embedding for simulating redox potentials of biomolecules

2019 ◽  
Vol 21 (22) ◽  
pp. 11642-11650 ◽  
Author(s):  
Ruslan N. Tazhigulov ◽  
Pradeep Kumar Gurunathan ◽  
Yongbin Kim ◽  
Lyudmila V. Slipchenko ◽  
Ksenia B. Bravaya
Keyword(s):  
Long Range ◽  
Electrostatic Interactions ◽  
Theoretical Description ◽  
Biological Macromolecules ◽  
Classical Approach ◽  
Redox Potentials ◽  
Computational Protocol ◽  
Polarizable Embedding

We present a computational protocol exploiting polarizable embedding hybrid quantum-classical approach and resulting in accurate estimates of redox potentials of biological macromolecules. A special attention is paid to fundamental aspects of the theoretical description such as the effects of environment polarization and of the long-range electrostatic interactions on the computed energetic parameters.

scholarly journals Distinguishing magnetic and electrostatic interactions by a Kelvin probe force microscopy–magnetic force microscopy combination

2011 ◽  
Vol 2 ◽  
pp. 552-560 ◽  
Author(s):  
Miriam Jaafar ◽  
Oscar Iglesias-Freire ◽  
Luis Serrano-Ramón ◽  
Manuel Ricardo Ibarra ◽  
Jose Maria de Teresa ◽  
...  
Keyword(s):  
Long Range ◽  
Electrostatic Interaction ◽  
Electrostatic Interactions ◽  
Magnetic Force Microscopy ◽  
Magnetic Force ◽  
Superparamagnetic Nanoparticles ◽  
Kelvin Probe Force Microscopy ◽  
Magnetic Interactions ◽  
Kelvin Probe ◽  
Force Microscopy

The most outstanding feature of scanning force microscopy (SFM) is its capability to detect various different short and long range interactions. In particular, magnetic force microscopy (MFM) is used to characterize the domain configuration in ferromagnetic materials such as thin films grown by physical techniques or ferromagnetic nanostructures. It is a usual procedure to separate the topography and the magnetic signal by scanning at a lift distance of 25–50 nm such that the long range tip–sample interactions dominate. Nowadays, MFM is becoming a valuable technique to detect weak magnetic fields arising from low dimensional complex systems such as organic nanomagnets, superparamagnetic nanoparticles, carbon-based materials, etc. In all these cases, the magnetic nanocomponents and the substrate supporting them present quite different electronic behavior, i.e., they exhibit large surface potential differences causing heterogeneous electrostatic interaction between the tip and the sample that could be interpreted as a magnetic interaction. To distinguish clearly the origin of the tip–sample forces we propose to use a combination of Kelvin probe force microscopy (KPFM) and MFM. The KPFM technique allows us to compensate in real time the electrostatic forces between the tip and the sample by minimizing the electrostatic contribution to the frequency shift signal. This is a great challenge in samples with low magnetic moment. In this work we studied an array of Co nanostructures that exhibit high electrostatic interaction with the MFM tip. Thanks to the use of the KPFM/MFM system we were able to separate the electric and magnetic interactions between the tip and the sample.

scholarly journals Deterministic chaos, fractals, and quantumlike mechanics in atmospheric flows

1990 ◽  
Vol 68 (9) ◽  
pp. 831-841 ◽  
Author(s):  
A. Mary Selvam
Keyword(s):  
Long Range ◽  
Deterministic Chaos ◽  
Logarithmic Spiral ◽  
Quantum Mechanical ◽  
Energy Structure ◽  
Penrose Tiling ◽  
Atmospheric Flow ◽  
Closed Set ◽  
Atmospheric Flows ◽  
Temporal Correlations

The complex spatiotemporal patterns of atmospheric flows that result from the cooperative existence of fluctuations ranging in size from millimetres to thousands of kilometres are found to exhibit long-range spatial and temporal correlations. These correlations are manifested as the self-similar fractal geometry of the global cloud cover pattern and the inverse power-law form for the atmospheric eddy energy spectrum. Such long-range spatiotemporal correlations are ubiquitous in extended natural dynamical systems and are signatures of deterministic chaos or self-organized criticality. In this paper, a cell dynamical system model for atmospheric flows is developed by consideration of microscopic domain eddy dynamical processes. This nondeterministic model enables formulation of a simple closed set of governing equations for the prediction and description of observed atmospheric flow structure characteristics as follows. The strange-attractor design of the field of deterministic chaos in atmospheric flows consists of a nested continuum of logarithmic spiral circulations that trace out the quasi-periodic Penrose tiling pattern, identified as the quasi-crystalline structure in condensed matter physics. The atmospheric eddy energy structure follows laws similar to quantum mechanical laws. The apparent waveparticle duality that characterizes quantum mechanical laws is attributed to the bimodal phenomenological form of energy display in the bidirectional energy flow that is intrinsic to eddy circulations, e.g., formation of clouds in updrafts and dissipation of clouds in downdrafts that result in the observed discrete cellular geometry of cloud structure.

scholarly journals Exploiting directional long range secondary forces for regulating electrostatics-dominated noncovalent interactions

2017 ◽  
Vol 8 (2) ◽  
pp. 1378-1390 ◽  
Author(s):  
Mrityunjay K. Tiwari ◽  
Kumar Vanka
Keyword(s):  
Long Range ◽  
Electrostatic Interactions ◽  
Noncovalent Interactions ◽  
Supramolecular Complexes ◽  
The Stability

It has been well established that long range secondary electrostatic interactions (SEIs) have a significant effect on the stability of supramolecular complexes.

A refined polarizable water model for the coarse-grained MARTINI force field with long-range electrostatic interactions

2017 ◽  
Vol 146 (5) ◽  
pp. 054501 ◽  
Author(s):  
Julian Michalowsky ◽  
Lars V. Schäfer ◽  
Christian Holm ◽  
Jens Smiatek
Keyword(s):  
Force Field ◽  
Long Range ◽  
Electrostatic Interactions ◽  
Coarse Grained ◽  
Water Model ◽  
Martini Force Field

scholarly journals End-to-end communication in a linear supermolecule with a BOPHY centre and N,N-dimethylanilino-based terminals

2018 ◽  
Vol 42 (7) ◽  
pp. 4835-4842 ◽  
Author(s):  
Owen J. Woodford ◽  
Patrycja Stachelek ◽  
Raymond Ziessel ◽  
Nawaf Algoazy ◽  
Julian G. Knight ◽  
...  
Keyword(s):  
Long Range ◽  
Electrostatic Interactions ◽  
End To End

Long-range electrostatic interactions are sufficient to cause sequential ionization of the terminal groups in a BOPHY-based supermolecule.

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