Efficient field-theoretic simulation of polymer solutions
- PMID: 25494740
- DOI: 10.1063/1.4902886
Efficient field-theoretic simulation of polymer solutions
Abstract
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.
Similar articles
-
Recent Developments in Fully Fluctuating Field-Theoretic Simulations of Polymer Melts and Solutions.J Phys Chem B. 2016 Aug 11;120(31):7615-34. doi: 10.1021/acs.jpcb.6b05704. Epub 2016 Jul 28. J Phys Chem B. 2016. PMID: 27414265
-
Polymers at interfaces and in colloidal dispersions.Adv Colloid Interface Sci. 2010 Sep 15;159(2):99-116. doi: 10.1016/j.cis.2010.04.004. Epub 2010 May 5. Adv Colloid Interface Sci. 2010. PMID: 20542257 Review.
-
Field-Theoretic Simulation Method to Study the Liquid-Liquid Phase Separation of Polymers.Methods Mol Biol. 2023;2563:37-49. doi: 10.1007/978-1-0716-2663-4_2. Methods Mol Biol. 2023. PMID: 36227467
-
A multi-species exchange model for fully fluctuating polymer field theory simulations.J Chem Phys. 2014 Nov 7;141(17):174103. doi: 10.1063/1.4900574. J Chem Phys. 2014. PMID: 25381498
-
Reconciling lattice and continuum models for polymers at interfaces.J Chem Phys. 2012 Apr 7;136(13):134707. doi: 10.1063/1.3693515. J Chem Phys. 2012. PMID: 22482580
Cited by
-
Liquid-liquid phase separation of Tau by self and complex coacervation.Protein Sci. 2021 Jul;30(7):1393-1407. doi: 10.1002/pro.4101. Epub 2021 May 19. Protein Sci. 2021. PMID: 33955104 Free PMC article.
-
Numerical Techniques for Applications of Analytical Theories to Sequence-Dependent Phase Separations of Intrinsically Disordered Proteins.Methods Mol Biol. 2023;2563:51-94. doi: 10.1007/978-1-0716-2663-4_3. Methods Mol Biol. 2023. PMID: 36227468
-
Direct free energy evaluation of classical and quantum many-body systems via field-theoretic simulation.Proc Natl Acad Sci U S A. 2022 May 3;119(18):e2201804119. doi: 10.1073/pnas.2201804119. Epub 2022 Apr 26. Proc Natl Acad Sci U S A. 2022. PMID: 35471906 Free PMC article.
-
Excluded-Volume Interactions in Field-Theoretic Simulations: Multiconvolutions and Model Equivalence.J Phys Chem B. 2022 Dec 29;126(51):10948-10954. doi: 10.1021/acs.jpcb.2c06734. Epub 2022 Dec 14. J Phys Chem B. 2022. PMID: 36516441 Free PMC article.
-
A unified analytical theory of heteropolymers for sequence-specific phase behaviors of polyelectrolytes and polyampholytes.J Chem Phys. 2020 Jan 31;152(4):045102. doi: 10.1063/1.5139661. J Chem Phys. 2020. PMID: 32007034 Free PMC article.
LinkOut - more resources
Full Text Sources
Other Literature Sources
