normal getting a triblock co-polymer chain to form a micelle

  • wai lum lee
  • wai lum lee's Avatar Topic Author
  • Offline
  • Fresh Boarder
More
11 years 1 month ago #1417 by wai lum lee
Hi guys i am having a problem here. i am actually simulating a peo-ppo-peo co-polymer chain filled with water and would want it to form a micelle. unfortunately it didn't happen as my 10 hydrophobic chain are scattered everywhere. I have also take into consideration on the attraction of other molecules present so i have made the box bigger but to no avail. S.I am currently simulating a 50 chain copolymer to take account the CMC so that it will form a micelle however my supervisor say it may yield the same results.I have thought of maybe one problem where when i minimise my .gro file i notice my .gro file changed from 1PEO O1 1 6.392 5.662 0.664
1PEO O1 2 6.191 5.573 0.816
1PEO O1 3 6.122 5.625 1.073
1PEO O1 4 6.006 5.826 1.206
1PEO O1 5 5.761 5.929 1.238
1PEO O1 6 5.514 5.823 1.247
1PEO O1 7 5.342 5.824 1.456
1PEO O1 8 5.404 5.750 1.708
1PEO O1 9 5.411 5.867 1.948
1PEO O1 10 5.225 5.962 2.119
1PEO O1 11 5.027 5.859 2.271
1PEO O1 12 5.026 5.674 2.466
1PEO O1 13 4.827 5.547 2.592
1PEO O1 14 4.587 5.607 2.704
1PEO O1 15 4.480 5.782 2.889
1PEO O1 16 4.532 5.843 3.147
1PEO O1 17 4.347 6.073 3.347
1PEO O1 18 4.452 6.028 3.680
1PEO O1 19 4.775 6.130 3.771
1PEO O1 20 4.860 6.446 3.904
1PEO O1 21 4.965 6.751 3.763
1PEO O1 22 5.317 6.777 3.751
1PEO O1 23 5.436 6.557 4.000
1PEO O1 24 5.319 6.653 4.317
1PEO O1 25 5.003 6.564 4.440
1PEO O1 26 4.938 6.360 4.719
1PEO O1 27 5.013 6.014 4.726
1PEO O1 28 5.309 5.926 4.893
1PEO O1 29 5.292 5.771 5.208
1PEO O1 30 5.125 5.896 5.489
1PEO O1 31 4.838 5.772 5.654
1PEO O1 32 4.566 5.663 5.462
1PEO O1 33 4.428 5.338 5.442
1PEO O1 34 4.613 5.069 5.309
1PEO O1 35 4.854 4.919 5.522
1PEO O1 36 4.829 4.619 5.705
1PEO O1 37 4.584 4.625 5.953
1PEO O1 38 4.670 4.890 6.168
1PEO O1 39 4.859 4.890 6.465
1PEO O1 40 5.212 4.909 6.477
1PEO O1 41 5.431 4.707 6.662
1PEO O1 42 5.474 4.718 7.012
1PEO O1 43 5.215 4.555 7.186
1PEO O1 44 5.230 4.207 7.224
1PEO O1 45 5.189 3.969 6.968
1PEO O1 46 4.850 3.902 6.922
1PEO O1 47 4.688 3.819 7.224
1PEO O1 48 4.542 3.524 7.351
1PEO O1 49 4.634 3.295 7.451
1PEO O1 50 4.760 3.234 7.683
1PEO O1 51 4.908 3.017 7.755
1PEO O1 52 4.867 2.853 7.966
1PEO O1 53 4.644 2.724 8.048
1PEO O1 54 4.452 2.824 8.208
1PEO O1 55 4.292 2.710 8.390
1PEO O1 56 4.316 2.737 8.657
1PEO O1 57 4.515 2.644 8.810
1PEO O1 58 4.654 2.412 8.815
1PEO O1 59 4.888 2.371 8.938
2PEO O1 60 9.342 8.853 3.513
2PEO O1 61 9.182 8.760 3.319
2PEO O1 62 8.948 8.853 3.218
2PEO O1 63 8.873 9.050 3.054
2PEO O1 64 8.877 9.104 2.792
2PEO O1 65 8.855 8.954 2.570
2PEO O1 66 8.660 8.966 2.382
2PEO O1 67 8.395 8.964 2.433
2PEO O1 68 8.190 9.131 2.395
2PEO O1 69 8.055 9.221 2.179
2PEO O1 70 7.892 9.116 1.991
2PEO O1 71 7.659 8.983 2.007
2PEO O1 72 7.516 8.848 1.825
2PEO O1 73 7.433 8.881 1.569
2PEO O1 74 7.300 9.067 1.414
2PEO O1 75 7.062 9.193 1.429
2PEO O1 76 6.931 9.418 1.185
2PEO O1 77 6.592 9.471 1.265
2PEO O1 78 6.513 9.656 1.553
2PEO O1 79 6.455 10.004 1.563
2PEO O1 80 6.659 10.285 1.621
2PEO O1 81 6.661 10.380 1.961
2PEO O1 82 6.362 10.251 2.096
2PEO O1 83 6.082 10.389 1.934
2PEO O1 84 5.956 10.266 1.630
2PEO O1 85 5.640 10.120 1.580
2PEO O1 86 5.548 9.808 1.718
2PEO O1 87 5.351 9.823 2.009
2PEO O1 88 5.009 9.742 1.992
2PEO O1 89 4.774 9.889 1.779
2PEO O1 90 4.598 9.748 1.507
2PEO O1 91 4.771 9.545 1.280
2PEO O1 92 4.720 9.202 1.209
2PEO O1 93 4.776 8.955 1.453
2PEO O1 94 4.523 8.910 1.698
2PEO O1 95 4.275 8.659 1.713
2PEO O1 96 4.047 8.670 1.450
2PEO O1 97 3.898 8.988 1.463
2PEO O1 98 3.601 9.093 1.620
2PEO O1 99 3.577 9.187 1.960
2PEO O1 100 3.340 9.082 2.195
2PEO O1 101 3.001 9.179 2.203
2PEO O1 102 2.805 9.009 1.964
2PEO O1 103 2.685 8.689 2.042
2PEO O1 104 2.879 8.397 2.071
2PEO O1 105 2.923 8.252 1.757
2PEO O1 106 2.618 8.207 1.586
2PEO O1 107 2.432 7.924 1.488
2PEO O1 108 2.276 7.747 1.613
2PEO O1 109 2.030 7.767 1.726
2PEO O1 110 1.902 7.607 1.905
2PEO O1 111 1.660 7.490 1.877
2PEO O1 112 1.561 7.339 1.676
2PEO O1 113 1.438 7.430 1.454
2PEO O1 114 1.242 7.329 1.302
2PEO O1 115 0.988 7.419 1.296
2PEO O1 116 0.808 7.406 1.494
2PEO O1 117 0.742 7.215 1.673
2PEO O1 118 0.602 7.252 1.898
to
1PEO O1 1 6.278 5.771 0.838
1PEO O1 2 6.176 5.776 1.081
1PEO O1 3 6.087 5.986 1.215
1PEO O1 4 5.848 6.094 1.176
1PEO O1 5 5.633 6.087 1.334
1PEO O1 6 5.455 5.894 1.380
1PEO O1 7 5.321 5.887 1.613
1PEO O1 8 5.380 5.749 1.833
1PEO O1 9 5.315 5.824 2.082
1PEO O1 10 5.091 5.840 2.229
1PEO O1 11 4.938 5.633 2.304
1PEO O1 12 4.769 5.634 2.513
1PEO O1 13 4.504 5.626 2.478
1PEO O1 14 4.308 5.602 2.655
1PPO O1 15 4.304 5.721 2.891
1PPO O1 16 4.506 5.693 3.056
1PPO O1 17 4.547 5.954 3.289
1PPO O1 18 4.595 5.887 3.634
1PPO O1 19 4.870 6.031 3.807
1PPO O1 20 4.840 6.379 3.856
1PPO O1 21 4.975 6.641 3.662
1PPO O1 22 5.227 6.801 3.845
1PPO O1 23 5.340 6.516 4.011
1PPO O1 24 5.085 6.551 4.251
1PPO O1 25 4.774 6.391 4.300
1PPO O1 26 4.798 6.164 4.569
1PPO O1 27 5.115 6.021 4.639
1PPO O1 28 5.273 5.995 4.953
1PPO O1 29 5.222 5.717 5.167
1PPO O1 30 5.121 5.704 5.506
1PPO O1 31 4.788 5.800 5.560
1PPO O1 32 4.522 5.621 5.417
1PPO O1 33 4.398 5.296 5.466
1PPO O1 34 4.545 4.985 5.382
1PPO O1 35 4.763 4.796 5.585
1PPO O1 36 4.522 4.827 5.837
1PPO O1 37 4.513 5.081 6.082
1PPO O1 38 4.620 4.968 6.398
1PPO O1 39 4.952 4.878 6.488
1PPO O1 40 5.212 5.053 6.651
1PPO O1 41 5.494 4.890 6.783
1PPO O1 42 5.508 4.770 7.113
1PPO O1 43 5.336 4.491 7.246
1PPO O1 44 5.404 4.155 7.157
1PPO O1 45 5.218 3.954 6.931
1PEO O1 46 4.873 3.900 6.975
1PEO O1 47 4.689 3.759 7.239
1PEO O1 48 4.623 3.418 7.293
1PEO O1 49 4.775 3.221 7.382
1PEO O1 50 4.852 3.207 7.635
1PEO O1 51 4.923 2.987 7.759
1PEO O1 52 4.790 2.847 7.938
1PEO O1 53 4.530 2.799 7.930
1PEO O1 54 4.356 2.859 8.121
1PEO O1 55 4.291 2.680 8.307
1PEO O1 56 4.156 2.733 8.527
1PEO O1 57 4.261 2.786 8.764
1PEO O1 58 4.381 2.579 8.886
1PEO O1 59 4.636 2.538 8.835
1PEO O1 60 9.335 8.845 3.399
1PEO O1 61 9.177 8.928 3.210
1PEO O1 62 9.164 9.185 3.134
1PEO O1 63 9.002 9.222 2.922
1PEO O1 64 8.937 8.991 2.806
1PEO O1 65 8.744 8.899 2.653
1PEO O1 66 8.628 9.018 2.443
1PEO O1 67 8.364 9.023 2.431
1PEO O1 68 8.212 9.068 2.220
1PEO O1 69 7.968 8.966 2.220
1PEO O1 70 7.770 9.052 2.069
1PEO O1 71 7.621 8.884 1.931
1PEO O1 72 7.496 8.681 2.044
1PEO O1 73 7.285 8.578 1.918
1PPO O1 74 7.186 8.682 1.700
1PPO O1 75 7.034 8.894 1.695
1PPO O1 76 6.904 8.975 1.376
1PPO O1 77 6.651 9.211 1.301
1PPO O1 78 6.446 9.413 1.510
1PPO O1 79 6.449 9.765 1.501
1PPO O1 80 6.633 10.041 1.626
1PPO O1 81 6.618 10.206 1.938
1PPO O1 82 6.418 10.489 1.966
1PPO O1 83 6.074 10.420 1.990
1PPO O1 84 5.800 10.358 1.772
1PPO O1 85 5.654 10.073 1.624
1PPO O1 86 5.599 9.809 1.851
1PPO O1 87 5.331 9.801 2.080
1PPO O1 88 5.024 9.634 2.023
1PPO O1 89 4.711 9.709 1.874
1PPO O1 90 4.635 9.777 1.535
1PPO O1 91 4.768 9.567 1.282
1PPO O1 92 4.672 9.233 1.218
1PPO O1 93 4.733 8.937 1.403
1PPO O1 94 4.537 8.783 1.653
1PPO O1 95 4.293 8.541 1.571
1PPO O1 96 4.037 8.628 1.343
1PPO O1 97 3.816 8.906 1.371
1PPO O1 98 3.553 8.956 1.606
1PPO O1 99 3.562 9.104 1.930
1PPO O1 100 3.365 8.977 2.196
1PPO O1 101 3.031 9.099 2.199
1PPO O1 102 2.839 8.956 1.939
1PPO O1 103 2.711 8.632 1.982
1PPO O1 104 2.848 8.311 1.954
1PEO O1 105 2.794 8.152 1.642
1PEO O1 106 2.474 8.078 1.505
1PEO O1 107 2.293 7.772 1.515
1PEO O1 108 2.216 7.654 1.741
1PEO O1 109 2.038 7.753 1.911
1PEO O1 110 1.883 7.615 2.079
1PEO O1 111 1.664 7.479 2.010
1PEO O1 112 1.616 7.309 1.811
1PEO O1 113 1.378 7.287 1.691
1PEO O1 114 1.261 7.460 1.529
1PEO O1 115 1.024 7.459 1.410
1PEO O1 116 0.782 7.509 1.508
1PEO O1 117 0.623 7.342 1.640
1PEO O1 118 0.590 7.352 1.902
if you notice at the first column. it changes from 1 and 2 peo into 1 peo only.

i was wondering does any of you guys simulated a copolymer chain and manage to form a micelle. I know there are several diblock copolymer chain that could form a micelle however i have not seen a tri-block copolymer chain formed from any litratures. so i hope there is someone out there have simulated similar stuff.

regards
wai lum LEE

Please Log in or Create an account to join the conversation.

More
11 years 2 weeks ago #1436 by xavier
Well I am not sure where the problem is but you might have a few. It is indeed first not clear why during the minimization the info on the molecule is lost! Did you figure this out?

It looks like your topology of the molecule might not be perfect!

Then the formation of micelles might be a long time scale behavior. So how long did you simulate?

Then how did you obtain the parameters of your co-polymer? These would entirely determine the behavior of your system ...

wai lum lee wrote: Hi guys i am having a problem here. i am actually simulating a peo-ppo-peo co-polymer chain filled with water and would want it to form a micelle. unfortunately it didn't happen as my 10 hydrophobic chain are scattered everywhere. I have also take into consideration on the attraction of other molecules present so i have made the box bigger but to no avail. S.I am currently simulating a 50 chain copolymer to take account the CMC so that it will form a micelle however my supervisor say it may yield the same results.I have thought of maybe one problem where when i minimise my .gro file i notice my .gro file changed from 1PEO O1 1 6.392 5.662 0.664
if you notice at the first column. it changes from 1 and 2 peo into 1 peo only.

i was wondering does any of you guys simulated a copolymer chain and manage to form a micelle. I know there are several diblock copolymer chain that could form a micelle however i have not seen a tri-block copolymer chain formed from any litratures. so i hope there is someone out there have simulated similar stuff.

regards
wai lum LEE

Please Log in or Create an account to join the conversation.

Time to create page: 0.097 seconds