T - IfB

More documents

Recommendations

Info

Stochastic methodH.C. Andersen (1980)Combine Molecular Dynamics with Monte Carlo.Every n time steps select randomly one particleand give it a new momentum p according to theMaxwell-Boltzmann distribution:P p1 kT3 2epp 2kT0135Stochastic methodn k1 23 3Nwhere κ is thethermal conductivity.Appletn is an adjustable parameter of the method. If n istoo small one has pure Monte Carlo and looses thereal time scale, e.g. the long time tail of the velocitycorrelation. If n is too large the coupling to the heatbath is too weak, equilibration is slow and one willessentially work microcanonically.136
Constant pressureKeep pressure pfixed by changingthe volume V usinga piston of mass W.p ,VW137Constant pressureA piston of mass W adapts the volume.fiV xi ximi3V1 1 WV m x f x3V3NN 2i i i ii1 V i1 instantaneous pressure Padditionalforcep138
Page 1 and 2:
Guidance on Impact AssessmentsDocum
Page 3 and 4:
Potentialshard core interaction 0.3
Page 5 and 6:
PotentialsLenard Jones potentialε
Page 7 and 8:
Contact timeone dimensionenergy:122
Page 9 and 10:
Verlet method• One needs to store
Page 11 and 12:
Total energy21Small perturbationdiv
Page 13 and 14:
TricksMost time consuming loop is c
Page 15 and 16:
Verlet tablesThe Verlet table LIST
Page 17 and 18: Linked cell methodexamplecell 1 cel
Page 19 and 20: MoleculesMolecules are composed of
Page 21 and 22: Lagrange multipliersConstraints tha
Page 23 and 24: Lagrange multipliersFirst solve ter
Page 25 and 26: Contact Dynamics (CD)P. Lötstedt (
Page 27 and 28: Example: two particles (1D)Matrix H
Page 29 and 30: Example: two particles (1D)No overl
Page 31 and 32: Contact DynamicsCoulomb-Graph:Frict
Page 33 and 34: Contact Dynamics ext1F 1 1 1
Page 35 and 36: Contact DynamicsPerform direct inve
Page 37 and 38: Non-spherical objectsUp to now: ato
Page 39 and 40: Two dimensionsTime evolution of the
Page 41 and 42: 3d rigid body rotationangular momen
Page 43 and 44: Euler anglesRotations in three dime
Page 45 and 46: AOne can show:Quaternions 2 2
Page 47 and 48: Long-range potentialsLong-range are
Page 49 and 50: Ewald summationThe Ewald sum is onl
Page 51 and 52: Particle - Mesh algorithmJ.W. Eastw
Page 53 and 54: Particle - Mesh algorithmPM algorit
Page 55 and 56: Multipole expansion„Fast Multipol
Page 57 and 58: Canonical EnsembleTill now we consi
Page 59 and 60: Velocity rescalingThe main problem
Page 61 and 62: Constraint methodThis method is sim
Page 63 and 64: Nosé - Hoover thermostatThis new d
Page 65 and 66: Nosé - Hoover thermostatCoupling t
Page 67: Nosé - Hoover thermostatnormalener
Page 71 and 72: givingequationsof motion:NPT ensemb
show all

T - IfB

Create successful ePaper yourself

Delete template?

Save as template?