If an atom has no electric charge, what can be said about the number of protons and electrons it contains?

Structural, electronic, and thermodynamic properties of TiO$_{2}$/organic clusters: performance of DFTB method with different pa

Sladkaya [172]

A second-order extension of the Kohn-Sham total energy in density-functional theory (DFT) with respect to charge density fluctuations serves as the foundation for the density functional based tight binding (DFTB) approach.

What is DFTB method?

The density functional based tight binding (DFTB) electronic structure method was used to study the clusters of bare TiO2 and TiO2 with linked organic ligands modeling polyorganic composites used as photocatalytic materials.
The results were compared to those obtained from B3LYP/6-31G(d,p) calculations, semiempirical methods PM6 and PM7, and available experimental data.
It was discovered that the highly scalable DFTB approach produces outcomes that are nearly on the level of theory B3LYP/6-31G(d,p).
The trans3d set more accurately reproduces the energies of the composite material production in polycondensation processes, but the corrected version of the tiorg DFTB parameter set (tiorg-smooth) performs better for structural parameter estimations.
The tiorg-smooth and trans3d settings perform better than the matsci set in some way. Studies of adsorption complexes of bare TiO2 clusters can be conducted using the tiorg-smooth and matsci sets.

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4 0

11 months ago

Que es la nanotecnologia ? porfis lo nesecito urgente para antes de las 10

kenny6666 [7]

Answer:

Se aclama la nanotecnología por tener el potencial de aumentar la eficiencia del consumo de energía, ayudar a limpiar el medio ambiente y resolver los principales problemas de salud. Se dice que puede aumentar masivamente la producción de fabricación a costos significativamente reducidos.

espero que esto ayude

5 0

2 years ago

Will lead (Pb) react with HgSO4?

lora16 [44]

Answer:

B

Explanation:

The electrochemical series can be used to check if a particular element has a greater activity than the other. Firstly, on the electrochemical series, it can be seen that lead is at a higher position compared to mercury. All things being equal, it will show a higher activity than mercury and hence can knock it off its salt.

Although it is the Overall standard electrode potential that tells us if a reaction is feasible or not, we can use the activity series to quickly discern if the reaction is possible or not. The overall standard electrode potential of both is positive which makes the reaction to be feasible and hence lead can display mercury off its salt

7 0

2 years ago

What is the relationship between wavelength and frequency

Vladimir [108]

they are both types of measurements

3 0

2 years ago

Read 2 more answers

Be sure to answer all parts. one of the most important industrial sources of ethanol is the reaction of steam with ethene derive

lions [1.4K]

Answer: 2.17x10⁻³ atm

Explanation:

First, we must write the balanced chemical equation for the process:

C₂H₄(g) + H₂O(g) ⇌ C₂H₅OH(g)

The chemical reactions that occur in a closed container can reach a state of chemical equilibrium that is characterized because the concentrations of the reactants and products remain constant over time. The equilibrium constant of a chemical reaction is the value of its reaction quotient in chemical equilibrium.

The equilibrium constant (K) is expressed as the ratio between the molar concentrations (mol/L) of reactants and products. Its value in a chemical reaction depends on the temperature, so it must always be specified.

We will use the the equilibrium constant Kc of the reaction to calculate partial pressure of ethene. The constant Kc for the above reaction is,

Kc = $\frac{[C_{2} H_{5}OH]}{[H_{2}O][C_{2} H_{4}]}$

According to the law of ideal gases,

PV = nRT

where P, V, n and T are the pressure, volume, moles and temperature of the gas in question while R is the gas constant (0.082057 atm L / mol K) .

We can use the ideal gas law to determine the molar concentrations ([x] = n / V) from the gas pressures of ethanol and water, assuming that all gases involved behave as ideal gases. In this way,

PV = nRT → P = (n/V) RT → P = [x] RT → [x] = P / RT

So,

$[C_{2} H_{5}OH] = \frac{200 atm}{0.082057 \frac{atm L}{mol K} x 600 K } = 4.06 \frac{mol}{L}$

$[H_{2}O] = \frac{400 atm}{0.082057 \frac{atm L}{mol K} x 600 K } = 8.12 \frac{mol}{L}$

So, the molar concentration of ethene (C₂H₄) will be,

$[C_{2} H_{4}] = \frac{[C_{2} H_{5}OH]}{[H_{2}O] x Kc} = \frac{4.06 \frac{mol}{L} }{8.12 \frac{mol}{L}x9.00 x 10^{3} \frac{L}{mol} } = 5.56 x 10^{-5}\frac{mol}{L}$

Then, according to the law of ideal gases,

$P_{C_{2} H_{4}} = [C_{2} H_{4}]RT = 5.56 x 10^{-5} \frac{mol}{L} x 0.082057 \frac{atm L}{mol K} x 600 K = 2.17x10^{-3} atm$

So, when the partial pressure of ethanol is 200 atm and the partial pressure of water is 400 atm, the partial pressure of ethene at 600 K is 2.17x10⁻³ atm.

7 0

2 years ago