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Questions related from Abhay Vincent
I'm looking to do some simulations on the combustion aspects of JET A1 by creating fuel-oxygen mixtures, but I'm unsure how to model it. I also can't find a reference which has done the same or...
06 December 2023 7,422 0 View
I want to perform a MD simulation in LAMMPS for a water droplet impacting a rough Copper surface at an assigned velocity and then nucleate this droplet into ice. I have made the droplet...
14 March 2023 8,548 3 View
In order to determine the nucleation rate J, using MD simulations by following the mean first passage time (MFPT) technique, it is necessary to determine the size of the largest cluster of atoms...
31 October 2022 303 4 View
Hello all, I'm trying to understand how we can combine the Forward Flux sampling method with LAMMPS to obtain ice nucleation rates using mW potential of water? I do not understand if this is...
24 October 2022 9,194 2 View
How is the value for the spring constant (force/time units) and velocity (distance/time units) determined for any Steered Molecular Dynamics simulation? Is there an exact science behind it or is...
20 September 2021 8,993 1 View
I am trying to simulate an ice adhesion test in LAMMPS using fix SMD. By assigning a pre-determined spring stiffness and control velocity, I am able to achieve delamination of the ice from the...
16 August 2021 913 0 View
I am currently performing coarse-grained MD simulations in LAMMPS using mW potential for water. I initialize the water model at 273K, equilibrate for 50ns followed by a quenching process from 273K...
15 July 2021 10,079 5 View
I have created an Ice 1h structure and created an adhesive bond with the substrate in LAMMPS. Now in order to replicate an adhesion test, I need to detach it using a tensile force that pulls it...
07 April 2021 2,990 2 View
I have a pre-equilibrated Ice 1h structure at 250K. I also have an Aluminium substrate which is 10 Angstroms below it within a simulation box. With the potential defined for structures (TIP4P for...
19 March 2021 8,710 4 View
I have created an Ice 1h crystalline structure and an Aluminium substrate structure and equilibrated both at 250K. Now I need to bring them together in a way that an adhesive bond is created....
02 March 2021 3,730 2 View
All, I am trying to equilibrate an Ice 1h crystalline structure to 250K in LAMMPS. When I tried to do this at 250K directly, the structure lost it's crystalline shape and became disordered post...
15 February 2021 6,013 2 View
Trying to simulate a ice-PTFE interaction and am unable to find a reference which actually lists out forcefield parameters for PTFE-PTFE interactions using ReaxFF or even other force fields like...
09 February 2021 9,574 2 View
I have created an Ice 1h structure and am equilibrating it 100K in NVT ensemble in LAMMPS for a timestep of 0.25fs in 3000 steps. The potential used is TIP4P/Ice. Although the simulation runs fine...
27 January 2021 9,774 11 View
I am trying to simulate an adhesion test using LAMMPS on an ice-Aluminium structure and my script runs fine until I introduce a specified region on which I apply a force in the y-direction using...
08 September 2020 5,055 2 View
I have come across some high-fidelity and low-fidelity potentials like ReaxFF, AIREBO and OPLS that can be used for polymers in general. I want to understand which is the most commonly used...
09 July 2020 2,951 0 View
Apologies, if this has already been asked before here. I am quite new to Molecular Dynamics/LAMMPS and I am trying to simulate a mechanical adhesion test procedure with an Aluminium substrate with...
03 March 2020 9,192 3 View
I am trying to determine the exact length of pipe required for my rig design to help effectively mix water droplets with the incoming air flow. For calculation purposes, my water droplet size...
01 May 2019 5,481 5 View
