Coalescence of two nanoscopic argon droplets by molecular dynamics simulation (doi:10.18419/darus-2434)

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Part 4: Variable Description
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Coalescence of two nanoscopic argon droplets by molecular dynamics simulation

doi:10.18419/darus-2434

DaRUS

2022-02-04

1

Heinen, Matthias; Vrabec, Jadran, 2022, "Coalescence of two nanoscopic argon droplets by molecular dynamics simulation", https://doi.org/10.18419/darus-2434, DaRUS, V1, UNF:6:iT5PmPJDWlYYFAvkmpH6cQ== [fileUNF]

Coalescence of two nanoscopic argon droplets by molecular dynamics simulation

doi:10.18419/darus-2434

Heinen, Matthias (Technische Universität Berlin)

Vrabec, Jadran (Technische Universität Berlin)

Vrabec, Jadran

2021-03-25

ls1 mardyn

84292822

01IH16008

DaRUS

Vrabec, Jadran

Heinen, Matthias

Heinen, Matthias

2022-01-19

https://doi.org/10.18419/darus-2434

Engineering, Physics, Molecular Dynamics Simulation, Computer Simulation, Droplet Coalescence, Argon, Lennard-Jones Truncated and Shifted (LJTS), Lennard-Jones Potential

Coalescence

Coalescence of argon droplets with a radius of R=25, 50 and 100 nm was studied with molecular dynamics simulation. The truncated and shifted Lennard-Jones (LJTS) potential was chosen for the intermolecular interactions. Surrounded by coexisting vapor, the droplets were first equilibrated at a temperature of T=110 K before being brought into contact with a distance of approximately a single molecule diameter. The coalescence process was studied under isothermal conditions with NVT simulation.<br><br> Data of the coalescing droplets’ interface contours are stored in *.csv files, compressed as *.tar.xz archives that can be found in the contour/ subdirectories (Tree view). One *.csv file contains the data for a single interface contour described by spatial coordinate pairs x [nm] and r [nm]. The time stamp in the file name indicates the number of elapsed time steps, e.g.: *_ts000005000.csv => 5000 time steps = 2 fs x 5000 = 10 ps.<br> The archive "early.tar.xz" contains data for the "early" stages of the coalescence process with fine time resolution (1 ps) and the archive "full.tar.xz" contains data for the "full" process with coarser time resolution (10 ps).<br> A simple python script to plot coalescing droplets contours from the *.csv is provided in the subdirectory python/ (Tree view). It will generate contour plots and save them as *.pdf files. Additionally, a sequence of all contours will be created by merging the *.pdf files to a single file.<br><br> Extracted from the interface contours, the evolution of the bridge radius r_b [nm] as well as back of drop positions x_bdl [nm] (left) and x_bdr [nm] (right) over time t [ns] can be found in the *_evo.tab files.

All data were stored as *.csv files with ',' used as separator character. Although the DaRUS database system converted these files to the *.tab format, they can be downloaded in the original file format.<br><br> Data sets for the droplets with initial radius R=25, 50 and 100 nm are organized in the subdirectories R25nm/, R50nm/ and R100nm/ (Tree view).<br><br> The *.xml files were used as input files for ls1 mardyn to set the simulation parameters.

Please contact the SFB-TRR75 data admin!

• Number of cases: 2121

• No. of variables per record: 4

• Type of File: text/tab-separated-values

UNF:6:AiZPy+ut66MtVXj9aWa1tw==

• Number of cases: 1090

• No. of variables per record: 4

• Type of File: text/tab-separated-values

UNF:6:h8i3gcPV0qvU8/qjisHXOA==

• Number of cases: 3524

• No. of variables per record: 4

• Type of File: text/tab-separated-values

UNF:6:3Li0lDMZ8m6/cEoDO0oxlQ==

• t - t
• r_b - r_b
• x_bdl - x_bdl
• x_bdr - x_bdr
• t - t
• r_b - r_b
• x_bdl - x_bdl
• x_bdr - x_bdr
• t - t
• r_b - r_b
• x_bdl - x_bdl
• x_bdr - x_bdr

f92556 Location:

Summary Statistics: Max. 20.31; Mean 9.730999528524288; Valid 2121.0; StDev 6.0898815372110375; Min. 0.001;

Variable Format: numeric

Notes: UNF:6:e+7N5aYjidbDOiPWrPdtNg==

f92556 Location:

Summary Statistics: Min. 0.06748894244931161; Valid 2121.0; StDev 28.381665050850128; Max. 113.2182282737659; Mean 76.26745788191724

Variable Format: numeric

Notes: UNF:6:bo4Mt/G4JzOhSbYyidYI9g==

f92556 Location:

Summary Statistics: Max. -167.13462621617046; Mean -195.69134671255102; Min. -201.03681265583032; Valid 2121.0; StDev 7.924938269288949;

Variable Format: numeric

Notes: UNF:6:DVqDVmfAHHdPdCC4OPkaqA==

f92556 Location:

Summary Statistics: Min. 166.88447211181108; Valid 2121.0; StDev 7.924943065291446; Mean 195.4413906247389; Max. 200.7894099429986

Variable Format: numeric

Notes: UNF:6:3XbOyUZnaTKUwgqzUPsJgQ==

f92548 Location:

Summary Statistics: Max. 10.0; Mean 4.5958715596330295; StDev 3.0844601875073776; Min. 0.001; Valid 1090.0

Variable Format: numeric

Notes: UNF:6:5oPMGuSxKV4hkm7IPaRBQA==

f92548 Location:

Summary Statistics: Min. 0.06797151722058845; Max. 33.930235304388255; Mean 26.378580196945084; StDev 8.965314262972562; Valid 1090.0

Variable Format: numeric

Notes: UNF:6:hmC+paI/ZccBX4F8Gf6KOw==

f92548 Location:

Summary Statistics: Mean -37.172890626819495; Min. -50.929780009127505; StDev 8.532700849893011; Max. -27.12737913067561; Valid 1090.0

Variable Format: numeric

Notes: UNF:6:us7DVT3iObqz6p7q8TJ7sQ==

f92548 Location:

Summary Statistics: Min. 26.877229176445788; Valid 1090.0; Max. 50.67951066519875; Mean 36.9228887395789; StDev 8.532697997635063;

Variable Format: numeric

Notes: UNF:6:UWEObGYDMaKZgxgW64QgFA==

f92558 Location:

Summary Statistics: Valid 3524.0; Max. 34.339999999999996; Mean 16.737639046538025; Min. 0.001; StDev 10.153209479399923;

Variable Format: numeric

Notes: UNF:6:cfq7Tx7bgMONyq5UimCHBw==

f92558 Location:

Summary Statistics: Min. 0.9042606347569742; Max. 69.80967244741726; Valid 3524.0; Mean 56.88289613121968; StDev 14.513634456470623

Variable Format: numeric

Notes: UNF:6:mwg+Jioq1KYPkadhmY79ZA==

f92558 Location:

Summary Statistics: Min. -101.113757672299; Max. -50.0504035535904; StDev 16.015129856796815; Valid 3524.0; Mean -70.65819800421008;

Variable Format: numeric

Notes: UNF:6:rQPuZSKqQnD8LoheTh8KmA==

f92558 Location:

Summary Statistics: Mean 70.4082045311486; StDev 16.015126211301002; Min. 49.800228920996936; Max. 100.86221963315748; Valid 3524.0

Variable Format: numeric

Notes: UNF:6:HjRaBNkAbTMcRieEnpE0Ug==

Label:

coal_contour_sequence.py

Text:

Simple python script to plot coalescing droplets contours from *.csv files and save them as *.pdf files. Additionally, a sequence of all contours is created by merging the *.pdf files to a single file.

text/x-python

Label:

ls1-mardyn_config_R100nm.xml

Text:

Configuration file used to set parameters for MD simulation with ls1 mardyn, in case of R=100 nm.

text/xml

Label:

early.tar.xz

Text:

Archive containing interface contours of the "early" stages of the droplet coalescence process as *.csv files with fine time resolution. One *.csv file contains the data for a single interface contour described by the spatial coordinates x [nm] and r [nm] at the time instance t [ps] indicated by the time stamp in the file name, e.g.: *_t000000100.csv => t=100 ps.

application/x-xz

Label:

full.tar.xz

Text:

Archive containing "full" sequence of droplet coalescence interface contours as *.csv files with coarse time resolution. One *.csv file contains the data for a single interface contour described by the spatial coordinates x [nm] and r [nm] at the time instance t [ps] indicated by the time stamp in the file name, e.g.: *_t000000100.csv => t=100 ps.

application/x-xz

Label:

ls1-mardyn_config_R25nm.xml

Text:

Configuration file used to set parameters for MD simulation with ls1 mardyn, in case of R=25 nm.

text/xml

Label:

early.tar.xz

Text:

Archive containing interface contours of the "early" stages of the droplet coalescence process as *.csv files with fine time resolution. One *.csv file contains the data for a single interface contour described by the spatial coordinates x [nm] and r [nm] at the time instance t [ps] indicated by the time stamp in the file name, e.g.: *_t000000100.csv => t=100 ps.

application/x-xz

Label:

full.tar.xz

Text:

Archive containing "full" sequence of droplet coalescence interface contours as *.csv files with coarse time resolution. One *.csv file contains the data for a single interface contour described by the spatial coordinates x [nm] and r [nm] at the time instance t [ps] indicated by the time stamp in the file name, e.g.: *_t000000100.csv => t=100 ps.

application/x-xz

Label:

ls1-mardyn_config_R50nm.xml

Text:

Configuration file used to set parameters for MD simulation with ls1 mardyn, in case of R=50 nm.

text/xml

Label:

early.tar.xz

Text:

Archive containing interface contours of the "early" stages of the droplet coalescence process as *.csv files with fine time resolution. One *.csv file contains the data for a single interface contour described by the spatial coordinates x [nm] and r [nm] at the time instance t [ps] indicated by the time stamp in the file name, e.g.: *_t000000100.csv => t=100 ps.

application/x-xz

Label:

full.tar.xz

Text:

Archive containing "full" sequence of droplet coalescence interface contours as *.csv files with coarse time resolution. One *.csv file contains the data for a single interface contour described by the spatial coordinates x [nm] and r [nm] at the time instance t [ps] indicated by the time stamp in the file name, e.g.: *_t000000100.csv => t=100 ps.

application/x-xz