Excess Charge Controller Using IOT

<div>Charged droplets play a central role in native mass spectrometry, atmospheric aerosols and in serving as micro-reactors for accelerating chemical reactions. The surface excess charge layer in droplets has often been associated with distinct chemistry. Using molecular simulations for droplets with Na+ and Cl- ions we have found that this layer is ≈ 1.5−1.7 nm thick and depending on the droplet size it includes 33%-55% of the total number of ions. Here, we examine the eﬀect of droplet size and nature of ions in the structure of the surface excess charge layer by using molecular dynamics. We ﬁnd that in the presence of simple ions the thickness of the surface excess charge layer is invariant not only with respect to droplet size but also with respect to the nature of the simple ions and it is not sensitive to ﬁne details of diﬀerent force ﬁelds used in our simulations.</div><div> In the presence of macroions the excess surface charge layer may extend to 2.0. nm. For the same droplet size, iodide and model hydronium ions show considerably higher concentration than the sodium and chloride ions. <br></div><div>We also ﬁnd that diﬀerences in the average water dipole orientation in the presence of cations and anions in this layer are reﬂected in the charge distributions. Within the surface charge layer, the number of hydrogen bonds reduces gradually relative to the droplet interior where the number of hydrogen bonds is on the average 2.9 for droplets of diameter < 4 nm and 3.5 for larger droplets. The decrease in the number of hydrogen bonds from the interior to the surface is less pronounced in larger droplets. In droplets with diameter < 4 nm and high concentration of ions the charge of the ions is not compensated only by the solvent polarization charge but by the total charge that also includes the other free charge. This ﬁnding shows exceptions to the commonly made assumption that the solvent compensates the charge of the ions in solvents with very high dielectric constant. The study provides molecular insight into the bi-layer droplet structure assumed in the equilibrium partitioning model of C. Enke and assesses critical assumptions of the Iribarne-Thomson model for the ion-evaporation mechanism. <br></div>

Download Full-text

Identification of Power BJT Operating Stages Based on Experimental Excess Charge Estimation

2021 IEEE 19th International Power Electronics and Motion Control Conference (PEMC) ◽

10.1109/pemc48073.2021.9432605 ◽

2021 ◽

Author(s):

Jan Miklas ◽

Petr Prochazka

Keyword(s):

Excess Charge

Download Full-text

Ba-, Si- and vacancy-rich phlogopites from the talc-bearing sulfide ore deposit of La Creuse, Beaujolais, France

Mineralogical Magazine ◽

10.1180/mgm.2018.124 ◽

2018 ◽

Vol 82 (5) ◽

pp. 1187-1210

Author(s):

Marie-Lola Pascal ◽

Michel Fonteilles ◽

Véronique Tournis ◽

Benoît Baptiste ◽

Jean-Louis Robert ◽

...

Keyword(s):

Goodness Of Fit ◽

Monoclinic Space Group ◽

Excess Charge ◽

Formula Unit ◽

X Ray Diffraction ◽

Ore Deposit ◽

Sulfide Ore ◽

The Common ◽

The Stability ◽

High Level

ABSTRACTBa-rich and Si-rich phlogopites occur in the talc-bearing rocks of the La Creuse sulfide ore deposit in Beaujolais, France. They form a group of compositions completely separated from the common Al-rich phlogopites that occur in the surrounding talc-free metasiltites and metarhyolites, with higher Ba and Mg and lower Al contents. The Ba-rich phlogopites have a relatively narrow compositional range (0.24 to 0.80 Ba per formula unit, for 44 valencies) with high and constant Si (5.8 atoms per formula unit, apfu) and Mg + Fe (5.6 apfu), probably buffered by the presence of talc. Compared to low-Al phlogopites from talc-free rocks, the excess charge introduced by the BaK–1 substitution is compensated by interlayer vacancies. Such a high level of interlayer vacancy (0.56 pfu), related to the talc-producing metasomatic conditions, is essential for the stability of this special group of Ba-rich and Si-rich phlogopites.Single crystal X-ray diffraction analyses were performed. Ba-rich and Si-rich phlogopite is monoclinic, space group C2/m, (R = 5.31%) with a = 5.3185(5), b = 9.2136(9), c = 10.1349(11) Å and β = 100.131(11)°. The occupancies of Mg/Fe and K/Ba were refined exploring different vacancies. The solutions giving the best R factor (4.77%) and goodness-of-fit (1.06) are obtained with 15% < vacancy < 40% at the interlayer site.

Download Full-text

Excess charge-carrier induced instability of hybrid perovskites

Nature Communications ◽

10.1038/s41467-018-07438-w ◽

2018 ◽

Vol 9 (1) ◽

Cited By ~ 48

Author(s):

Yuze Lin ◽

Bo Chen ◽

Yanjun Fang ◽

Jingjing Zhao ◽

Chunxiong Bao ◽

...

Keyword(s):

Charge Carrier ◽

Excess Charge ◽

Excess Charge Carrier

Download Full-text

The Relation Between Ejection Mechanism and Ion Abundance in the Electric Double Layer of Drops

10.26434/chemrxiv.13788865.v2 ◽

2021 ◽

Author(s):

Victor Kwan ◽

Ryan O'Dwyer ◽

David Laur ◽

Jiahua Tan ◽

Styliani Consta

Keyword(s):

Chemical Reactivity ◽

Double Electric Layer ◽

Atomistic Simulations ◽

Excess Charge ◽

Atomistic Modeling ◽

Ion Distribution ◽

Equilibrium Partition ◽

Equilibrium Process ◽

Ejection Mechanism ◽

Ion Evaporation

The composition of outer drop layers has been associated with distinct chemical reactivity. We use atomistic modeling to examine how the composition of the surface excess charge layer (SECL) is related to the ejection mechanisms of ions. Even though the drop disintegration is inherently a non-equilibrium process we find that the equilibrium ion distribution in SECL predicts the ions that are ejected. The escape of the ions in aqueous drops takes place from conical protrusions that are global drop deformations and their appearance is independent of the location of a single ion. Our results are consistent with the equilibrium partition model, which associates the mass spectrum with the distribution of analytes in the drop’s double electric layer. We present evidence that atomistic simulations of minute nano-drops cannot distinguish Rayleigh fission from the ion evaporation mechanism.

Download Full-text

The Relation Between Ejection Mechanism and Ion Abundance in the Electric Double Layer of Drops

10.26434/chemrxiv.13788865.v1 ◽

2021 ◽

Author(s):

Victor Kwan ◽

Ryan O'Dwyer ◽

David Laur ◽

Jiahua Tan ◽

Styliani Consta

Keyword(s):

Chemical Reactivity ◽

Double Electric Layer ◽

Atomistic Simulations ◽

Excess Charge ◽

Atomistic Modeling ◽

Ion Distribution ◽

Equilibrium Partition ◽

Equilibrium Process ◽

Ejection Mechanism ◽

Ion Evaporation

The composition of outer drop layers has been associated with distinct chemical reactivity. We use atomistic modeling to examine how the composition of the surface excess charge layer (SECL) is related to the ejection mechanisms of ions. Even though the drop disintegration is inherently a non-equilibrium process we find that the equilibrium ion distribution in SECL predicts the ions that are ejected. The escape of the ions in aqueous drops takes place from conical protrusions that are global drop deformations and their appearance is independent of the location of a single ion. Our results agree with the equilibrium partition model, which associates the mass spectrum with the distribution of analytes in the drop’s double electric layer. We present evidence that atomistic simulations of minute nano-drops cannot distinguish Rayleigh fission from the ion evaporation mechanism.

Download Full-text

The Relation Between Ejection Mechanism and Ion Abundance in the Electric Double Layer of Drops

10.26434/chemrxiv.13788865.v3 ◽

2021 ◽

Author(s):

Victor Kwan ◽

Ryan O'Dwyer ◽

David Laur ◽

Jiahua Tan ◽

Styliani Consta

Keyword(s):

Chemical Reactivity ◽

Double Electric Layer ◽

Atomistic Simulations ◽

Excess Charge ◽

Atomistic Modeling ◽

Ion Distribution ◽

Equilibrium Partition ◽

Equilibrium Process ◽

Ejection Mechanism ◽

Ion Evaporation

The composition of outer drop layers has been associated with distinct chemical reactivity. We use atomistic modeling to examine how the composition of the surface excess charge layer (SECL) is related to the ejection mechanisms of ions. Even though the drop disintegration is inherently a non-equilibrium process we find that the equilibrium ion distribution in SECL predicts the ions that are ejected. The escape of the ions in aqueous drops takes place from conical protrusions that are global drop deformations and their appearance is independent of the location of a single ion. Our results are consistent with the equilibrium partition model, which associates the mass spectrum with the distribution of analytes in the drop’s double electric layer. We present evidence that atomistic simulations of minute nano-drops cannot distinguish Rayleigh fission from the ion evaporation mechanism.

Download Full-text

SPECIFIC NATURE OF ACID-BASE INTERACTION OF OCTA(4-TERT-BUTYLPHENYL)TETRAPYRAZINOPORPHYRAZINE WITH ORGANIC PROTON-ACCEPTOR MOLECULES IN BENZENE

IZVESTIYA VYSSHIKH UCHEBNYKH ZAVEDENIY KHIMIYA KHIMICHESKAYA TEKHNOLOGIYA ◽

10.6060/ivkkt.20216403.6327 ◽

2021 ◽

Vol 64 (3) ◽

pp. 33-40

Author(s):

Oleg A. Petrov ◽

Aleksandr S. Semeykin ◽

Mariya V. Shilovskaya ◽

Tatiana V. Lyubimova

Keyword(s):

Proton Transfer ◽

Proton Acceptor ◽

Base System ◽

Excess Charge ◽

Hydrogen Atoms ◽

Acid Base ◽

Base Interaction ◽

Base Equilibrium ◽

Acid Base Equilibrium ◽

Acid Base Interaction

The reaction of acid-base interaction of octa(4-tert-butylphenyl)tetrapyrazinophosphyrazine with pyridine, 2-methylpyridine, morhpoline, pipyridine, n-butylamine, tert-butylamine, diethylamine, triethylamine and dimethylsulfoxide in benzene was investigated. It is shown that the researched porphyrazine forms kinetically stable proton transfer complexes with pyridine, 2-methylpyridine, morpholine and dimethylsulfoxide. In benzene-base system an acid-base equilibrium between the molecular form of octa(4-tert-butylphenyl)tetrapyrazinoporphyrazine and its proton transfer complex was established. The interaction of substituted tetrapyrazinoporphyrazine with morpholine in benzene was revealed to be a kinetically controllable process which occurs with low reaction rate and high values of activation energy. Such values are not inherent to most of relatively simple liquid-phase acid-base systems. The kinetic equation of the process was found, and, based on the spectral changes accompanying the reaction, a cheme of two-stage process of proton transfer of NH-groups of octa(4-tert-butylphenyl)tetrapyrazinoporphyrazine to morpholine in benzene was proposed. A possible structure of proton transfer complex of octa(4-tert-butylphenyl)tetrapyrazinoporphyrazine with organic bases is shown. In these complexes the inner hydrogen atoms of the cycle, bonded with base molecules, lie under and above the plane of the molecule, and the proton transfer from acid to base is limited either by the H-complex or the ion-ion associates constituting an H-bonded ion pair. Depending on the proton accepting tendency of the base, the acid-base equilibrium can shift towards or away from the more or less polarized structure. It was revealed that in benzene - n-butylamine (tri-butylamine, diethylamine, triethylamine, pipyridine) system the acid-base interaction involving octa(4- tert-butylphenyl)tetrapyrazinoporphyrazine occurs incredibly fast, with rates not measurable by standard spectrophotography methods. The forming proton transfer complexes are highly labile due to concurrent proton reaction occurring, leading to the formation of dianion form of octa(4- tert-butylphenyl)tetrapyrazinoporphyrazine. This form undergoes spontaneous dissolution into low-molecular colorless products due to the lack of compensation of excess charge in the macrocycle.

Download Full-text

A Computational Comparison of Ether and Ester Electrolyte Stability on a Ca Metal Anode

Energy Material Advances ◽

10.34133/2021/9769347 ◽

2021 ◽

Vol 2021 ◽

pp. 1-13

Author(s):

Diana Liepinya ◽

Manuel Smeu

Keyword(s):

Ethylene Carbonate ◽

Stable Solution ◽

Electrolyte Solutions ◽

Ab Initio Molecular Dynamics ◽

Excess Charge ◽

Decomposition Products ◽

Metal Anode ◽

Decomposition Reactions ◽

Charge Analysis ◽

Dynamics Simulations

Ca-ion batteries (CIBs) have the potential to provide inexpensive energy storage, but their realization is impeded by the lack of suitable electrolytes. Motivated by recent experimental progress, we perform ab initio molecular dynamics simulations to investigate early decomposition reactions at the anode-electrolyte interface. By examining different combinations of solvent—tetrahydrofuran (THF) or ethylene carbonate (EC)—and salt—Ca(BH4)2, Ca(BF4)2, Ca(BCl4)2, and Ca(ClO4)2—we identify a variety of behavioral trends between electrolyte solutions. Next, we perform a separate trajectory with pure THF and gradually increased negative charge; despite an addition of -32e, no THF decomposition is detected. Charge analysis reveals that in a reductive environment, THF distributes excess charge evenly across its hydrocarbon backbone, while EC concentrates charge on its ester oxygens and carbonyl carbon, resulting in decomposition. Graphs of charge vs. time for both solvents reveal that EC decomposition products can be reduced by up to five electrons, while those of THF are limited to a single electron. Ultimately, we find Ca(BH4)2 and THF to be the most stable solution investigated herein, corroborating experimental evidence of its suitability as a CIB electrolyte.

Download Full-text