We describe a dynamical approach to thermal regulation in molecular dynamics. Temperature is moderated by a control law and an additional variable, as in Nosé dynamics, but whose influence on the system decreases as the system approaches equilibrium. This device enables approximation of microcanonical averages and autocorrelation functions consistent with a given target temperature. Moreover, we demonstrate that the suggested technique is effective for the control of heat dissipation in a nonequilibrium setting, first by showing that the temperature control correctly regulates heat introduced by a rapid change to the system, and then by studying the slow relaxation of vibrational degrees of freedom (e.g., due to bonded atoms) in a solvent bath.

1.
S.
Nosé
,
J. Chem. Phys.
81
,
511
(
1984
).
2.
3.
J.
Petravic
and
J.
Delhommelle
,
Int. J. Thermophys.
25
,
1375
(
2005
).
4.
N.
Weingarten
and
R.
Selinger
,
J. Mech. Phys. Solids
55
(
6
),
1182
(
2007
).
5.
M.
Patriarca
,
A.
Kuronen
, and
K.
Kaski
,
Current Issues in Heteroepitaxial Growth: Stress Relaxation and Self Assembly, MRS Fall Meeting Proceedings
,
2001
, p.
696
.
6.
C. F.
Sanz-Navarro
,
S. D.
Kenny
, and
R.
Smith
,
Nanotechnology
15
,
692
(
2003
).
7.
D.
Ruelle
,
J. Stat. Phys.
95
,
393
(
1999
).
8.
E.
Barth
,
B.
Leimkuhler
, and
C.
Sweet
,
New Algorithms for Macromolecular Simulation
,
Lecture Notes in Computational Science and Engineering
Vol.
49
(
Springer
,
New York
,
2006
), pp.
125
140
.
9.
E.
Cancès
,
F.
Legoll
, and
G.
Stoltz
,
Math. Modell. Numer. Anal.
41
,
351
(
2007
).
10.
A. T.
Brunger
,
C. L.
Brooks
, and
M.
Karplus
,
Chem. Phys. Lett.
105
,
495
(
1984
).
11.
R. D.
Skeel
and
J.
Izaguirre
,
Mol. Phys.
100
,
3885
(
2002
).
12.
F.
Legoll
,
M.
Luskin
, and
R.
Moeckel
,
Arch. Ration. Mech. Anal.
184
,
449
(
2007
).
13.
P. D.
Blood
and
G. D.
Voth
,
Proc. Natl. Acad. Sci. U.S.A.
103
,
15068
(
2006
).
14.
G.
Widmalm
and
R. W.
Pastor
,
J. Chem. Soc., Faraday Trans.
88
,
1747
(
1992
).
15.
T.
Isgro
,
J.
Phillips
,
M.
Sotomayor
, and
E.
Villa
,
Beckman Institute, University of Illinois
, The NAMD Tutorial Report,
2007
(http://www.ks.uiuc.edu/Training/Tutorials/).
16.
H.
Teramoto
and
S.
Sasa
,
Phys. Rev. E
72
,
060102
(R) (
2005
).
17.
G.
Martyna
,
M.
Klein
, and
M. E.
Tuckerman
,
J. Chem. Phys.
97
,
2635
(
1992
).
18.
B.
Leimkuhler
and
C.
Sweet
,
SIAM J. Appl. Dyn. Syst.
4
,
187
(
2005
).
19.
Y.
Liu
and
M. E.
Tuckerman
,
J. Chem. Phys.
112
,
1685
(
2000
).
20.
C.
Braga
and
K. P.
Travis
,
J. Chem. Phys.
123
,
134101
(
2005
).
21.
M. P.
Allen
and
F.
Schmid
,
Mol. Simul.
33
,
21
(
2007
).
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