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 , walls of atoms , etc ...
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
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
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
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
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
Any reference EMD or NEMD algorithms to determine the diffusion coefficient of solute particles in an explicit solvent which is subjected to a temperature gradient ?
07 August 2015 6,275 4 View
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
What should be the equation for halfway bounce back boundary condition for flow field with forcing term?
08 August 2024 7,938 1 View
I am trying to simulate vehicular loading on an orthotopic steel deck bridge section in ABAQUS software. The red arrow mark in the attached figure indicates the direction in which the vehicle will...
08 August 2024 719 0 View
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
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
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
kindly reply me. Thanking you in advance.
05 August 2024 7,727 4 View
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
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
Molecular docking software/ websites?
02 August 2024 8,704 7 View
Can we patent a process flow diagram developed using a process simulator but no actual cases is carried out? For example consider a process for certain product manufacture where a new process flow...
31 July 2024 781 1 View