Published December 14, 2014 | Version v1
Journal article

Efficient field-theoretic simulation of polymer solutions

  • 1. Department of Chemical Engineering, University of California, Santa Barbara, California 93106 (United States)
  • 2. Materials Research Laboratory, University of California, Santa Barbara, California 93106 (United States)
  • 3. Department of Materials, University of California, Santa Barbara, California 93106 (United States)

Description

We present several developments that facilitate the efficient field-theoretic simulation of polymers by complex Langevin sampling. A regularization scheme using finite Gaussian excluded volume interactions is used to derive a polymer solution model that appears free of ultraviolet divergences and hence is well-suited for lattice-discretized field theoretic simulation. We show that such models can exhibit ultraviolet sensitivity, a numerical pathology that dramatically increases sampling error in the continuum lattice limit, and further show that this pathology can be eliminated by appropriate model reformulation by variable transformation. We present an exponential time differencing algorithm for integrating complex Langevin equations for field theoretic simulation, and show that the algorithm exhibits excellent accuracy and stability properties for our regularized polymer model. These developments collectively enable substantially more efficient field-theoretic simulation of polymers, and illustrate the importance of simultaneously addressing analytical and numerical pathologies when implementing such computations

Additional details

Identifiers

Publishing Information

Journal Title
Journal of Chemical Physics
Journal Volume
141
Journal Issue
22
Journal Page Range
p. 224115-224115.16
ISSN
0021-9606
CODEN
JCPSA6

INIS

Country of Publication
United States
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
46119156
Subject category
S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
Descriptors DEI
ACCURACY; INTERACTIONS; LANGEVIN EQUATION; POLYMERS; SENSITIVITY; SIMULATION; SOLUTIONS; STABILITY
Descriptors DEC
DISPERSIONS; EQUATIONS; HOMOGENEOUS MIXTURES; MIXTURES

Optional Information

Notes
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