Study of macroscopic and microscopic phenomena in chemical systems in terms of physical laws and concepts [thermodynamics, statistical mechanics, kinetic theory, quantum mechanics...].

learn more… | top users | synonyms (2)

0
votes
1answer
11 views

DFT Calculations, Atomic Ionization Potentials — Which Exchange-Correlation Functional to Use, to Preserve Koopmans' Theorem?

I have a program which can perform density-functional calculations for atoms, given a density functional. Of course the simplest form of exchange potential to use is one relevant for a uniform ...
0
votes
0answers
40 views

How is energy converted within the body? [on hold]

I guess that this question is going to be on hold but: how does the energy in food is transmitted to our cells and we gain energy? what is there in the food which is transmitted as the energy to our ...
0
votes
1answer
75 views

reactions in molecular dynamics simulations

EDIT: Apparently this is called reactive molecular dynamics. It seems that the ReaxFF potential function is used for some reactions like this. I am interested in adding support for reactions to a ...
1
vote
0answers
22 views

Doubt about extent of reaction

I'm studying Thermodynamics, and on the chapter about chemical reactions the author considers one chemical reaction $$\sum_{i=1}^m \nu_i A_i \rightleftharpoons 0$$ Considering then $N_i$ the number ...
6
votes
1answer
301 views

Donors/Acceptors in Metal Oxides

Can anyone explain to me why most articles describe chromium as an acceptor in titanium dioxide? In TiO2, titanium has the charge state Ti$^{4+}$ and oxygen has the charge state O$^{2-}$. When Cr ...
0
votes
1answer
22 views

Should it really be called “valence *sub*shell”?

The Wikipedia article on electron shells states this, which I (a chemical layman) also always assumed: The electrons in the outermost occupied shell (or shells) determine the chemical properties ...
1
vote
2answers
39 views

Why Does Air Hold More Water When the Air is Warmer?

I know that when the temperature of the air rises, the maximum amount of Water it can hold before the water condenses to water droplets increases. But why is this - has it got something to do with ...
3
votes
1answer
62 views

Physical distribution of salt anions and cations during electrophoresis

If I have a volume of $L$ liters of salt water at a concentration of $\approx N$ mM NaCl and I pour it into an electrophoretic apparatus (like this one: ). Once we turn the apparatus on, and set the ...
0
votes
0answers
18 views

Like viscoelastic polymers, why there are not storage and loss moduli for cast iron?

Viscoelastic polymers have different paths upon loading and unloading, so there is energy dissipation, so they have storage and loss moduli. Plastic behavior is also shown by cast iron: loading and ...
9
votes
4answers
9k views

Why does ice have a lower density than water?

Can someone explain me why is ice lighter than water? As I know, all solids are usually heavier than the liquids (correct me if I am wrong).
0
votes
1answer
64 views

On Thermodynamics of Spontaneity of the Reduction-Oxidation Chemical Reactions

According to the first and second law for a closed system containing different chemicals we have \begin{align} &\delta Q - \delta W = dU = T dS - p dV +\sum_i \mu_i d N_i\\ ...
22
votes
4answers
2k views

Could the Periodic Table have been done using group theory?

These three questions are phrased as alternative-history questions, but my real intent is to understand better how well different modeling approaches fit the phenomena they are used to describe; see 1 ...
3
votes
1answer
104 views

Force field for Calcium ions, potassium ions and water in molecular dynamics

I want to adapt my existing MD simulation so that it can handle these three species. For the interactions of the ions I thought that I would use the coulomb potential, but I don't know what sort of ...
3
votes
1answer
63 views

Why is the objective function used in Nudged Elastic Band method reasonable?

In Nudged Elastic Band (NEB) method, which is used to find reaction pathways when both initial and final states are know, an objective function is first constructed and then minimized to find reaction ...
3
votes
3answers
240 views

Kinetic proof of law of mass action

Suppose we have a chemical reaction of the form $$n_1 A_1 + \cdots + n_r A_r \leftrightarrow m_1 B_1 + \cdots + m_s B_s$$ where $A_i$ and $B_i$ are molecules, and the $n_i$ and $m_i$ are the integer ...
0
votes
1answer
92 views

What happens to gas molecules after ionization?

I know that gas molecules conduct electricity after they get ionized but what will happen if we keep increasing the voltage even after ionization? Will it explode? If it will then how much energy ...
0
votes
2answers
188 views

Melting and Boiling Points of Odd Materials

In Chemistry, I was taught that there are three main states of matter: solid, liquid, and gas, and that heat and pressure determine that state. For some substances, the line is blurry between them. ...
5
votes
4answers
6k views

is it possible to flow current in open circuit?

First , i don't know much about chemistry and physics. I'm just a graphic designer but i have this question in my mind. I'm sorry if this question is too basic and use 'generic' language. As i know ...
1
vote
2answers
48 views

How much entropy is produced in evaporating water due to irreversible evaporation towards equilibrium (humidity=100%)?

$dS=dH/T_{boil}$ for the increase in entropy by changing a phase at saturation ($T=373\text K$ for $p=1\text {atm}$ for water). However, water also obviously evaporates below boiling point when ...
0
votes
1answer
26 views

bimolecular reaction master equation

I was wondering how to write down the deterministic rate equation for a bimolecular reaction with similar particles. e.g. $A \rightarrow^{k_+} B +B$ and $B +B \rightarrow^{k_-} A$ now the rate ...
1
vote
0answers
12 views

Reduction of Ilmenite [migrated]

I am looking for a process in which reduces ilmenite to pure Titanium with the highest yield possible. We are to use a process of our choice or one that we have created in conjunction with FactSage to ...
0
votes
0answers
20 views

What is the minimum bend radius of a square optical fiber on a microfluidic chip interface?

I want to make a microfluidic chip with colorimetry cuvettes with 100um square optical fibers coupled to the side of them. They should bend at a 90 degree angle to exit the side of the chip in a ...
1
vote
0answers
18 views

Mixing liquids when applying a voltage

I'm thinking in the following experiment: A) Two (non mixable (like water and oil)) liquids are going to lie in a container, in the extremes of the container there are two electrodes, those ...
5
votes
2answers
377 views

Can we fully simulate molecular physics?

Is our knowledge of physics complete enough to achieve fully natural simulations of molecular interactions in a computer simulation? How far off are we? Reason for question: I wonder how far we are ...
1
vote
0answers
28 views

problem about heat in thermodynamics

$$\nabla G=-T\nabla S-T\nabla S_{sur}=-Q+q $$ $$\nabla G=-T\nabla S-T\nabla S_{sur}=-(U-W_{rew})+q $$ $$\nabla G=-T\nabla S-T\nabla S_{sur}=-(q+W-W_{rew})+q $$ $$\nabla G=-T\nabla S-T\nabla ...
7
votes
1answer
74 views

What would be the first compound formed in the early universe?

This may sound like a chemistry problem, but I suspect this would have lot to do with primordial nucleosynthesis. After all physics underlies everything. It is believed that several elements were ...
1
vote
4answers
4k views

Why does burning magnesium explode when sprinkled with water?

Magnesium powder burns extremely well and reaches temperatures of 2500°C. However, attempts to extinguish such a magnesium fire with conventional water (e.g. from a garden hose) only make it worse: ...
1
vote
2answers
51 views

How do we represent 'smell' and 'taste' as signals?

I was wondering if we could represent 'smell' and 'taste' as signals like we do for audio. How do we mathematically represent them? Is there any research papers related to it? Can someone give me ...
3
votes
5answers
117 views

Mass and Energy

Would the mass of burnt firewood be equal to the mass of firewood before burning? Then where does that heat come from? According to Einstein's equation, $E=mc^2$ Shouldn't there be some mass going ...
1
vote
1answer
48 views

Boiling is not well described? [duplicate]

It is said that boiling occurs only when the vapour pressure becomes equal to the pressure surrounding the vapour (say atmospheric pressure). Why does it take place only satisfying these conditions ...
1
vote
1answer
68 views

Why does intramolecular hydrogen bonding cause molecules to separate?

Today I learned about intramolecular hydrogen bonding, which occurs in molecules such as ortho-nitro-phenol. What I was told is that, in case of intramolecular bonding, the molecules separate from ...
7
votes
3answers
1k views

What is the quantum mechanical explanation of the octet rule?

What is the quantum mechanical explanation of the octet rule? In other words, what makes the octet rule be true from a quantum mechanical view? How we explain what makes some atoms don't follow the ...
1
vote
1answer
191 views

Gas viscosity at high pressure, high temperature

EDIT 1 PER COMMENTS I am wanting to model nitrogen gas viscosity as a function of pressure and temperature OR learn of an existing equation that models nitrogen viscosity for the pressure and ...
1
vote
0answers
55 views

Why are atoms with a complete octet the most stable ones? [duplicate]

I mean are the valence electrons in an octet arranged so that they have the lesser amount of energy that is lesser than electrons in other atoms?
0
votes
0answers
17 views

Conical intersections - phase

Can anyone explain why at a conical intersection the wavefunction changes sign? My understanding is that it is a test to see if the crossing IS indeed a conical intersection or just a coincidence of ...
1
vote
0answers
31 views

Solving for the Nernst Potential in 3D

Hi guys I'm totally stuck on the following question: We know the ionic flux between two chambers due to uneven concentration can be computed by the Nernst-Planck equation $$j = -D_p \left(\nabla C ...
2
votes
4answers
350 views

Two soft questions about spin and the particle nature of electrons

How can we define spin as the spin of an electron around it's own axis if an electron is described by a probability cloud of finding an electron in a point in space? How does that probability cloud ...
0
votes
1answer
26 views

(Chemistry) Dimensionless heat transfer coefficient

I'm trying to reproduce in Matlab the model of a continuous stirred tank reactor (CSTR) that I've gotten for a project. The model is written in the state space and uses some dimensionless values, ...
6
votes
1answer
233 views

Steam above meal

When I fry something on the pan and the fire is big and intensive (the flame over the pan), there is no stean above the pan or just a little. But when I turn off the fire, suddenly the steam appears, ...
2
votes
4answers
755 views

Bond Angles - H2O vs CO2

H2O has a 109.5 degree bond angle, but CO2 has exactly 180 degrees. Is there a qualitative reason for this? It's hard to believe CO2 is exactly 180 degrees unless there were some symmetry, but the ...
6
votes
1answer
334 views

What is the most stable nuclide of an isobar?

From the semi-empirical mass formula, the mass of an atomic nucleus is $$M\left(A,Z\right)=Zm_p+(A-Z)m_n-\frac{E_b(A,Z)}{c^2}$$ I've been told (at first) that for a given mass number $A$, the most ...
2
votes
0answers
31 views

Approach to model solvent in a lattice: e.g. H2O in NaCl

If a lattice contains a solvent, lets say NaCl and water of crystallisation, what is the condition for a solvent molecule to change it's location? From my current point of view I assume that such a ...
1
vote
1answer
94 views

Conductivity of Aqueous Ionic Solutions as a Function of Time

It is well-known that an aqueous ionic solution can conduct electricity. Let's take the electrolyte NaCl for example. In the diagram below, the circuit consists of a voltage source, a light bulb, and ...
1
vote
0answers
41 views

Linear decrease in temperature during a redox reaction?

This is physics-related, don't worry. To calculate the enthalpy change of a solution during a redox reaction, what we did in class was measure the temperature of the solution every 30 seconds (before, ...
1
vote
1answer
37 views

Hydrogen extraction efficiency of newish nano particle AA battery

The internet is ablaze with the new nano particle based extraction method of converting water to hydrogen. In 2002/2003 when I was 16 there was a similar craze about a lawn mower motor which ...
1
vote
1answer
42 views

why some elements of same group cannot be used for doping semiconductors?

15th group elements like As, Sb, P can be used for doping whereas N and Bi cannot be used for doping even though they too belong belong to 15th group. Why ?
2
votes
3answers
249 views

Potential energy graphs of chemical systems

I really wish someone could dissect this for me in the language of physics. The system is that of two atoms that approximate each other along 'r' (or distance themselves apart). My concerns are ...
1
vote
0answers
83 views

Milk-First School

I have always been struck by the huge amount of different arguments about the issue: When you make a cup of tea, the milk should be poured first or added to the cup after the tea? Wikipedia, ...
3
votes
1answer
30 views

Can a Chemical's Opacity be Deduced Mathematically?

all. I have tried Googling but have had no luck. My question is simple (although, I presume the answer is not): If one knows the chemical structure of, well, a chemical, could its optical properties ...
3
votes
1answer
218 views

Why does the thermal conductivity of water decrease with increasing salinity?

Intuitively I would expect the thermal and electric conductivity to be positively related, and since electric conductivity increases with salinity, so should thermal. But according to this table ...