Presentation is loading. Please wait.

Presentation is loading. Please wait.

Date of download: 1/22/2018 Copyright © ASME. All rights reserved.

Similar presentations


Presentation on theme: "Date of download: 1/22/2018 Copyright © ASME. All rights reserved."— Presentation transcript:

1 Date of download: 1/22/2018 Copyright © ASME. All rights reserved. From: Modification of Nóse–Hoover Thermostat to Improve Temperature Response in Molecular Simulations J. Comput. Nonlinear Dynam. 2017;12(3): doi: / Figure Legend: Time evolution of system. Cations (small) and anions (medium) are shown here interacting with a silicon dioxide nanoparticle (large). Ionic radii are enlarged for viewing.

2 Date of download: 1/22/2018 Copyright © ASME. All rights reserved. From: Modification of Nóse–Hoover Thermostat to Improve Temperature Response in Molecular Simulations J. Comput. Nonlinear Dynam. 2017;12(3): doi: / Figure Legend: System energy and thermostat work. (a) Standard thermostat, (b) modified thermostat, and (c) comparison of total system energy from (a) and (b).

3 Date of download: 1/22/2018 Copyright © ASME. All rights reserved. From: Modification of Nóse–Hoover Thermostat to Improve Temperature Response in Molecular Simulations J. Comput. Nonlinear Dynam. 2017;12(3): doi: / Figure Legend: Effect of varying gains on simulation time

4 Date of download: 1/22/2018 Copyright © ASME. All rights reserved. From: Modification of Nóse–Hoover Thermostat to Improve Temperature Response in Molecular Simulations J. Comput. Nonlinear Dynam. 2017;12(3): doi: / Figure Legend: Temperature response using standard thermostat for fixed and stepped target temperatures. Brownian motion disabled.

5 Date of download: 1/22/2018 Copyright © ASME. All rights reserved. From: Modification of Nóse–Hoover Thermostat to Improve Temperature Response in Molecular Simulations J. Comput. Nonlinear Dynam. 2017;12(3): doi: / Figure Legend: Temperature response using modified thermostat for fixed and stepped target temperatures. Brownian motion disabled.

6 Date of download: 1/22/2018 Copyright © ASME. All rights reserved. From: Modification of Nóse–Hoover Thermostat to Improve Temperature Response in Molecular Simulations J. Comput. Nonlinear Dynam. 2017;12(3): doi: / Figure Legend: Brownian motion enabled

7 Date of download: 1/22/2018 Copyright © ASME. All rights reserved. From: Modification of Nóse–Hoover Thermostat to Improve Temperature Response in Molecular Simulations J. Comput. Nonlinear Dynam. 2017;12(3): doi: / Figure Legend: Brownian motion enabled

8 Date of download: 1/22/2018 Copyright © ASME. All rights reserved. From: Modification of Nóse–Hoover Thermostat to Improve Temperature Response in Molecular Simulations J. Comput. Nonlinear Dynam. 2017;12(3): doi: / Figure Legend: Effect of varying gains on response. (a) O(Q) = 1, (b) O(Q) = 10, (c) O(Q) = 100, and (d) O(Q) = 1000. The inset shows the order of the derivative gain.

9 Date of download: 1/22/2018 Copyright © ASME. All rights reserved. From: Modification of Nóse–Hoover Thermostat to Improve Temperature Response in Molecular Simulations J. Comput. Nonlinear Dynam. 2017;12(3): doi: / Figure Legend: Mechanical model: sodium, potassium, and nitrate ions represented by spherical particles


Download ppt "Date of download: 1/22/2018 Copyright © ASME. All rights reserved."

Similar presentations


Ads by Google