External electric field induced conformational changes as a buffer to increase the stability of CL-20/HMX cocrystal and its pure components

2020 ◽  
pp. 101696
Author(s):  
Xiaowei Wu ◽  
Zhichao Liu ◽  
Weihua Zhu
Keyword(s):  
Electric Field ◽  
External Electric Field ◽  
Conformational Changes ◽  
The Stability

Directionality and the Role of Polarization in Electric Field Effects on Radical Stability

2017 ◽  
Vol 70 (4) ◽  
pp. 367 ◽  
Author(s):  
Ganna Gryn'ova ◽  
Michelle L. Coote
Keyword(s):  
Electric Field ◽  
External Electric Field ◽  
Radical Reactions ◽  
Electric Field Effects ◽  
Dissociation Energies ◽  
Barrier Heights ◽  
Diol Dehydratase ◽  
Group A ◽  
Activity Of Enzymes ◽  
The Stability

Accurate quantum-chemical calculations are used to analyze the effects of charges on the kinetics and thermodynamics of radical reactions, with specific attention given to the origin and directionality of the effects. Conventionally, large effects of the charges are expected to occur in systems with pronounced charge-separated resonance contributors. The nature (stabilization or destabilization) and magnitude of these effects thus depend on the orientation of the interacting multipoles. However, we show that a significant component of the stabilizing effects of the external electric field is largely independent of the orientation of external electric field (e.g. a charged functional group, a point charge, or an electrode) and occurs even in the absence of any pre-existing charge separation. This effect arises from polarization of the electron density of the molecule induced by the electric field. This polarization effect is greater for highly delocalized species such as resonance-stabilized radicals and transition states of radical reactions. We show that this effect on the stability of such species is preserved in chemical reaction energies, leading to lower bond-dissociation energies and barrier heights. Finally, our simplified modelling of the diol dehydratase-catalyzed 1,2-hydroxyl shift indicates that such stabilizing polarization is likely to contribute to the catalytic activity of enzymes.

The stability of two layer dielectric-electrolyte micro-flow subjected to an external electric field

2016 ◽  
Vol 28 (9) ◽  
pp. 092003 ◽  
Author(s):  
E. A. Demekhin ◽  
G. S. Ganchenko ◽  
A. Navarkar ◽  
S. Amiroudine
Keyword(s):  
Electric Field ◽  
External Electric Field ◽  
Micro Flow ◽  
The Stability

An AlAs/germanene heterostructure with tunable electronic and optical properties via external electric field and strain

2016 ◽  
Vol 4 (35) ◽  
pp. 8171-8178 ◽  
Author(s):  
Chunjian Tan ◽  
Qun Yang ◽  
Ruishen Meng ◽  
Qiuhua Liang ◽  
Junke Jiang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electric Field ◽  
External Electric Field ◽  
First Principles ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
The Stability

By means of comprehensive first-principles calculations, we investigate the stability, electronic and optical properties of an AlAs/germanene heterostructure.

scholarly journals Exploring the Conformational Changes Induced by Nanosecond Pulsed Electric Fields on the Voltage Sensing Domain of a Ca2+ Channel

Membranes ◽  
2021 ◽  
Vol 11 (7) ◽  
pp. 473
Author(s):  
Alvaro R. Ruiz-Fernández ◽  
Leonardo Campos ◽  
Felipe Villanelo ◽  
Sebastian E. Gutiérrez-Maldonado ◽  
Tomas Perez-Acle
Keyword(s):  
Electric Field ◽  
Ion Channel ◽  
External Electric Field ◽  
Electric Fields ◽  
Conformational Changes ◽  
Channel Gating ◽  
Cholesterol Content ◽  
Ion Channel Gating ◽  
Voltage Gated ◽  
Voltage Sensing Domain

Nanosecond Pulsed Electric Field (nsPEF or Nano Pulsed Stimulation, NPS) is a technology that delivers a series of pulses of high-voltage electric fields during a short period of time, in the order of nanoseconds. The main consequence of nsPEF upon cells is the formation of nanopores, which is followed by the gating of ionic channels. Literature is conclusive in that the physiological mechanisms governing ion channel gating occur in the order of milliseconds. Hence, understanding how these channels can be activated by a nsPEF would be an important step in order to conciliate fundamental biophysical knowledge with improved nsPEF applications. To get insights on both the kinetics and thermodynamics of ion channel gating induced by nsPEF, in this work, we simulated the Voltage Sensing Domain (VSD) of a voltage-gated Ca2+ channel, inserted in phospholipidic membranes with different concentrations of cholesterol. We studied the conformational changes of the VSD under a nsPEF mimicked by the application of a continuous electric field lasting 50 ns with different intensities as an approach to reveal novel mechanisms leading to ion channel gating in such short timescales. Our results show that using a membrane with high cholesterol content, under an nsPEF of 50 ns and E→ = 0.2 V/nm, the VSD undergoes major conformational changes. As a whole, our work supports the notion that membrane composition may act as an allosteric regulator, specifically cholesterol content, which is fundamental for the response of the VSD to an external electric field. Moreover, changes on the VSD structure suggest that the gating of voltage-gated Ca2+ channels by a nsPEF may be due to major conformational changes elicited in response to the external electric field. Finally, the VSD/cholesterol-bilayer under an nsPEF of 50 ns and E→ = 0.2 V/nm elicits a pore formation across the VSD suggesting a new non-reported effect of nsPEF into cells, which can be called a “protein mediated electroporation”.

scholarly journals Real Time Dynamics and Confinement in the Zn Schwinger-Weyl lattice model for 1+1 QED

Quantum ◽  
2020 ◽  
Vol 4 ◽  
pp. 281 ◽  
Author(s):  
Giuseppe Magnifico ◽  
Marcello Dalmonte ◽  
Paolo Facchi ◽  
Saverio Pascazio ◽  
Francesco V. Pepe ◽  
...  
Keyword(s):  
Electric Field ◽  
System Dynamics ◽  
Pair Production ◽  
External Electric Field ◽  
Lattice Model ◽  
Quantum Electrodynamics ◽  
Time Dynamics ◽  
Schwinger Model ◽  
Breaking Mechanism ◽  
The Stability

We study the out-of-equilibrium properties of 1+1 dimensional quantum electrodynamics (QED), discretized via the staggered-fermion Schwinger model with an Abelian Zn gauge group. We look at two relevant phenomena: first, we analyze the stability of the Dirac vacuum with respect to particle/antiparticle pair production, both spontaneous and induced by an external electric field; then, we examine the string breaking mechanism. We observe a strong effect of confinement, which acts by suppressing both spontaneous pair production and string breaking into quark/antiquark pairs, indicating that the system dynamics displays a number of out-of-equilibrium features.

scholarly journals A dynamic prediction of stability for nitromethane in external electric field

RSC Advances ◽  
2017 ◽  
Vol 7 (74) ◽  
pp. 47063-47072 ◽  
Author(s):  
Fu-de Ren ◽  
Duan-lin Cao ◽  
Wen-jing Shi ◽  
Min You
Keyword(s):  
Electric Field ◽  
External Electric Field ◽  
Energetic Material ◽  
Material System ◽  
Dynamic Prediction ◽  
The Stability

Adding an external electric field into an energetic material system can increase the energy but the stability may be reduced.

scholarly journals The Development of the Atomic Theory of the Formation of a New Phase in Adsorbing Layers in an External Electric Field

2015 ◽  
Vol 16 (3) ◽  
pp. 520-523 ◽  
Author(s):  
E.Ph. Shtapenko ◽  
V.V. Tytarenko ◽  
V.A. Zabludovsky
Keyword(s):  
Electric Field ◽  
External Electric Field ◽  
Nucleation Rate ◽  
Stability Criterion ◽  
Heterogeneous Nucleation ◽  
Atomic Theory ◽  
Adsorbed Layers ◽  
The Stability ◽  
Experimental Values ◽  
New Phase

The article deals with the nucleation rate in the development of the atomic theory. The expression for the calculation of heterogeneous nucleation rate in adsorbed layers in an external electric field, which allows for the stability criterion nucleus of a new phase. For example, the values of nickel electrocrystallisation nucleation rate in the development of the atomic theory and the classical theory of nucleation. A comparison with the experimental values. It is shown that at high overvoltage at the cathode developed atomic theory gives values of the nucleation rate closer to the experimental.

Time-resolved X-ray reciprocal space mapping of the crystal under external electric field

2018 ◽  
Vol 189 (02) ◽  
pp. 187-194 ◽  
Author(s):  
Nikita V. Marchenkov ◽  
Anton G. Kulikov ◽  
Ivan I. Atknin ◽  
Arsen A. Petrenko ◽  
Alexander E. Blagov ◽  
...  
Keyword(s):  
Electric Field ◽  
External Electric Field ◽  
Space Mapping ◽  
Reciprocal Space ◽  
Reciprocal Space Mapping ◽  
Time Resolved ◽  
X Ray
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