What are the Reference EMD or NEMD algorithms to determine the diffusion coefficient in gradient thermal colloid?

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Conditions for reverse thermophoresis appear in nanofluids confined?

Currently perform a molecular dynamics simulation of a suspension of nanoparticles between two walls , explicit , at different temperatures . The density profiles obtained indicate that there is...

05 June 2016 9,408 0 View

How to determine the numbers of bins slab in a molecular dynamics simulation nonequilibrium ?

Hello everyone, using molecular dynamics I have confined nanoparticle suspension between two walls at different temperatures . The separation of the walls is 14nm , and I am using differences...

01 February 2016 6,598 2 View

Reference to study the types of walls / borders that can be used in molecular dynamics ?

Anyone know of a good review where all types of walls / borders that can be used in a molecular dynamics simulation ?. Boundary conditions in general : ie: periodic , empty , fixed, implicit walls...

08 September 2015 5,960 0 View

Conservation of angular momentum in molecular dynamics?

According to what I have seen, many molecular dynamics simulations do not care about the conservation of angular momentum . What I can affect the thermodynamic results that the angular momentum is...

08 September 2015 485 6 View

What is the time scale on which we can see the Soret effect a suspension of nanoparticles dispersed in an explicit solvent?

For a molecular dynamics simulation , which is the time scale on which we can see the Soret effect a suspension of nanoparticles dispersed in an explicit solvent ?. I just want an estimate , how...

08 September 2015 237 1 View

How can I perform the interaction of an explicit solvent ( atomic ) with wall fixed temperature using an implicit wall?

Hi all, someone knows a trick in molecular dynamics for contacting a fluid (solvent explicit ) with a wall fixed temperature but using an implicit wall ( idealized impenetrable wall that interacts...

08 September 2015 5,981 3 View

What are the criteria for determining the stability of a colloidal system from a molecular dynamics simulation?

Someone can provide me a reference for determining from a computer simulation of a colloidal system if this flocculating or has precipitated ? I recommend criteria to determine this?

07 August 2015 8,008 1 View

Ethylene glycol is newtonian or non newtonian fluid?

Some sources say it is treated as Newtonian as ethylene glycol has a higher viscosity than water, which affects the flow characteristics in simulations. But some also say it is non-Newtonian.

09 August 2024 2,111 2 View

1. If I can quantize the atom using this hyperbolic spiral and classical physics, could nature do the same?

If we map as a continuous motion an ionising electron (beginning its journey at n=1) in an H atom, a specific hyperbolic spiral appears (see animation). When we solve this spiral formula, we find...

07 August 2024 5,343 2 View

How are iso-frequency contours plotted?

Let's say we have a standard, regular hexagonal honeycomb with a 3-arm primitive unit cell (something like the figure attached; the figure is only representative and not drawn to scale). The...

07 August 2024 1,937 1 View

Are there instances where molecules with larger molecular weights exhibit greater mobility than those with smaller molecular weights?

Hi, I know that low molecular weight (MW) molecules generally tend to have higher mobility, while high molecular weight molecules tend to have lower mobility. However, in my experimental...

06 August 2024 1,495 2 View

For an in-vitro drug release study, what molecular weight cut-off (MWCO) dialysis bag is required for a 117 kDa protein?

kindly reply me. Thanking you in advance.

05 August 2024 7,727 4 View

How to start a Molecular Dynamics Simulation?

Is it possible to conduct a molecular dynamics simulation to see the effects of a specific carbohydrate on the structure of lipids (e.g., micelle structure)? I am a beginner in this field and plan...

03 August 2024 3,371 3 View

Which will be the best software for the Hydration shell analysis with molecular dynamics?

I am using a windows system, what software I should use for hydration shell analysis with molecular dynamics?

02 August 2024 3,143 4 View

Can anyone provide me with molecular docking softwares/ websites?

Molecular docking software/ websites?

02 August 2024 8,704 7 View

Why is nonpoint source pollution potentially more harmful and difference between point and nonpoint sources of water pollution?

01 August 2024 1,180 2 View

How do living organisms play a role in the water cycle and why is nonpoint source pollution potentially more harmful than point source pollution?

01 August 2024 7,061 2 View

Prabhakar Bhimalapuram

Were you able to find any reference? Sorry for not answering, but I am interested in your question!

Christopher Paredes Arroyo

Hello Prabhakar, I have not found any reference yet.

I am not sure about this, but have you looked at Allen and Tildesley's book, NEMD chapter?

If Allen is a good reference . Another option is to review Rapaport - Art of Molecular Dynamics, NEMD . But the colloidal system in particular I have not found .