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User contributions for Bc1015

Results for Bc1015 talk block log uploads logs

A user with 602 edits. Account created on 29 February 2016.

15:4315:43, 15 November 2017 diff hist +135 N Rep:Bc1015 liquidsimulations Created page with "= Molecular dynamics simulations of simple liquids = == Tasks == ===Introduction to molecular dynamics simulation === ====Task 1===="

14:4114:41, 26 May 2017 diff hist +19 MRD:BC physlab →Excercise 2 current
14:4014:40, 26 May 2017 diff hist −42 MRD:BC physlab →1a) Classify the F + H2 and H + HF reactions according to their energetics (endothermic or exothermic). How does this relate to the bond strength of the chemical species involved?
14:4014:40, 26 May 2017 diff hist +42 MRD:BC physlab →Excercise 2
14:4014:40, 26 May 2017 diff hist −29 MRD:BC physlab →1a) Classify the F + H2 and H + HF reactions according to their energetics (endothermic or exothermic). How does this relate to the bond strength of the chemical species involved?
14:3514:35, 26 May 2017 diff hist +16 MRD:BC physlab /* 3) Let us now focus on the reverse reaction, H + HF. Setup initial conditions starting at the bottom of the entry channel, with very low vibrational motion on on the H - F bond, and an arbitrarily high value of pHH above the activation energy (an H...

21:0421:04, 25 May 2017 diff hist +28 MRD:BC physlab →Excercise 2
18:4618:46, 25 May 2017 diff hist +4 MRD:BC physlab /* 3) Let us now focus on the reverse reaction, H + HF. Setup initial conditions starting at the bottom of the entry channel, with very low vibrational motion on on the H - F bond, and an arbitrarily high value of pHH above the activation energy (an H...
18:4618:46, 25 May 2017 diff hist +381 MRD:BC physlab →3) Let us now focus on the reverse reaction, H + HF. Setup initial conditions starting at the bottom of the entry channel, with very low vibrational motion on on the H - F bond, and an arbitrarily high value of pHH above the activation energy ( Tag: Visual edit
18:4318:43, 25 May 2017 diff hist +198 MRD:BC physlab /* 2b) Setup a calculation starting on the side of the reactants of F + H2, at the bottom of the well rHH = 0.74, with a momentum pFH = -0.5, and explore several values of pHH in the range -3 to 3 (explore values also close to these limits). What do yo...
18:4218:42, 25 May 2017 diff hist +10 MRD:BC physlab /* 3) Let us now focus on the reverse reaction, H + HF. Setup initial conditions starting at the bottom of the entry channel, with very low vibrational motion on on the H - F bond, and an arbitrarily high value of pHH above the activation energy (an H...
18:4218:42, 25 May 2017 diff hist −152 MRD:BC physlab /* 3) Let us now focus on the reverse reaction, H + HF. Setup initial conditions starting at the bottom of the entry channel, with very low vibrational motion on on the H - F bond, and an arbitrarily high value of pHH above the activation energy (an H...
18:4118:41, 25 May 2017 diff hist 0 N File:35BC.PNG No edit summary current
18:3718:37, 25 May 2017 diff hist +152 MRD:BC physlab /* 3) Let us now focus on the reverse reaction, H + HF. Setup initial conditions starting at the bottom of the entry channel, with very low vibrational motion on on the H - F bond, and an arbitrarily high value of pHH above the activation energy (an H...
18:3718:37, 25 May 2017 diff hist 0 N File:34BC.PNG No edit summary current
18:3418:34, 25 May 2017 diff hist 0 N File:33BC.PNG No edit summary current
18:2918:29, 25 May 2017 diff hist +3 MRD:BC physlab /* 3) Let us now focus on the reverse reaction, H + HF. Setup initial conditions starting at the bottom of the entry channel, with very low vibrational motion on on the H - F bond, and an arbitrarily high value of pHH above the activation energy (an H...
18:2918:29, 25 May 2017 diff hist +20 MRD:BC physlab →References Tag: Visual edit
18:2518:25, 25 May 2017 diff hist +229 MRD:BC physlab /* 3) Let us now focus on the reverse reaction, H + HF. Setup initial conditions starting at the bottom of the entry channel, with very low vibrational motion on on the H - F bond, and an arbitrarily high value of pHH above the activation energy (an H...
18:2218:22, 25 May 2017 diff hist −125 MRD:BC physlab →4) The cases studied are an illustration of Polanyi's empirical rules. Discuss how the distribution of energy between different modes (translation and vibration) affect the efficiency of the reaction, and how this is influenced by the position Tag: Visual edit
18:1718:17, 25 May 2017 diff hist +1 MRD:BC physlab →2c) For the same initial position, increase slightly the momentum pFH = -0.8, and considerably reduce the overall energy of the system by reducing the momentum pHH = 0.1. What do you observe now?
18:1718:17, 25 May 2017 diff hist +793 MRD:BC physlab →2b) Setup a calculation starting on the side of the reactants of F + H2, at the bottom of the well rHH = 0.74, with a momentum pFH = -0.5, and explore several values of pHH in the range -3 to 3 (explore values also close to these limits). What Tag: Visual edit
18:0018:00, 25 May 2017 diff hist +32 MRD:BC physlab /* 2b) Setup a calculation starting on the side of the reactants of F + H2, at the bottom of the well rHH = 0.74, with a momentum pFH = -0.5, and explore several values of pHH in the range -3 to 3 (explore values also close to these limits). What do yo...
17:5917:59, 25 May 2017 diff hist 0 N File:2b7BC.PNG No edit summary current
17:5917:59, 25 May 2017 diff hist +917 MRD:BC physlab →2b) Setup a calculation starting on the side of the reactants of F + H2, at the bottom of the well rHH = 0.74, with a momentum pFH = -0.5, and explore several values of pHH in the range -3 to 3 (explore values also close to these limits). What Tag: Visual edit
17:3517:35, 25 May 2017 diff hist +185 MRD:BC physlab /* 2b) Setup a calculation starting on the side of the reactants of F + H2, at the bottom of the well rHH = 0.74, with a momentum pFH = -0.5, and explore several values of pHH in the range -3 to 3 (explore values also close to these limits). What do yo...
17:2717:27, 25 May 2017 diff hist +40 MRD:BC physlab →Excercise 2
17:2717:27, 25 May 2017 diff hist +63 MRD:BC physlab /* 3) Let us now focus on the reverse reaction, H + HF. Setup initial conditions starting at the bottom of the entry channel, with very low vibrational motion on on the H - F bond, and an arbitrarily high value of pHH above the activation energy (an H...
17:2717:27, 25 May 2017 diff hist 0 N File:321BC.PNG No edit summary current
17:2617:26, 25 May 2017 diff hist 0 N File:311BC.PNG No edit summary current
17:2217:22, 25 May 2017 diff hist +31 MRD:BC physlab →Excercise 2
17:2217:22, 25 May 2017 diff hist +90 MRD:BC physlab →1c) Report the activation energy for both reactions.
17:2017:20, 25 May 2017 diff hist 0 N File:1c5BC.PNG No edit summary current
17:1117:11, 25 May 2017 diff hist 0 N File:32BC.PNG No edit summary current
17:1117:11, 25 May 2017 diff hist 0 N File:31BC.PNG No edit summary current
17:0317:03, 25 May 2017 diff hist +32 MRD:BC physlab →2c) For the same initial position, increase slightly the momentum pFH = -0.8, and considerably reduce the overall energy of the system by reducing the momentum pHH = 0.1. What do you observe now?
17:0317:03, 25 May 2017 diff hist 0 N File:2cBC.PNG No edit summary current
16:4216:42, 25 May 2017 diff hist −64 MRD:BC physlab →2b) Setup a calculation starting on the side of the reactants of F + H2, at the bottom of the well rHH = 0.74, with a momentum pFH = -0.5, and explore several values of pHH in the range -3 to 3 (explore values also close to these limits). What Tag: Visual edit
16:3916:39, 25 May 2017 diff hist +192 MRD:BC physlab /* 2b) Setup a calculation starting on the side of the reactants of F + H2, at the bottom of the well rHH = 0.74, with a momentum pFH = -0.5, and explore several values of pHH in the range -3 to 3 (explore values also close to these limits). What do yo...
16:3816:38, 25 May 2017 diff hist 0 N File:2b6BC.PNG No edit summary current
16:3816:38, 25 May 2017 diff hist 0 N File:2b5BC.PNG No edit summary current
16:3716:37, 25 May 2017 diff hist 0 N File:2b4BC.PNG No edit summary current
16:3616:36, 25 May 2017 diff hist 0 N File:2b3BC.PNG No edit summary current
16:3616:36, 25 May 2017 diff hist 0 N File:2b2BC.PNG No edit summary current
16:3616:36, 25 May 2017 diff hist 0 N File:2b1BC.PNG No edit summary current
16:2316:23, 25 May 2017 diff hist +1 MRD:BC physlab →2b) Setup a calculation starting on the side of the reactants of F + H2, at the bottom of the well rHH = 0.74, with a momentum pFH = -0.5, and explore several values of pHH in the range -3 to 3 (explore values also close to these limits). What Tag: Visual edit
16:2216:22, 25 May 2017 diff hist −14 MRD:BC physlab →2b) Setup a calculation starting on the side of the reactants of F + H2, at the bottom of the well rHH = 0.74, with a momentum pFH = -0.5, and explore several values of pHH in the range -3 to 3 (explore values also close to these limits). What Tag: Visual edit
16:2116:21, 25 May 2017 diff hist +188 MRD:BC physlab →2b) Setup a calculation starting on the side of the reactants of F + H2, at the bottom of the well rHH = 0.74, with a momentum pFH = -0.5, and explore several values of pHH in the range -3 to 3 (explore values also close to these limits). What Tag: Visual edit
16:1216:12, 25 May 2017 diff hist +9 MRD:BC physlab →Excercise 2
16:1216:12, 25 May 2017 diff hist +13 MRD:BC physlab →Excercise 2

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