189. Jorgensen WL, Chandrasekhar J, Madura JD, Impey RW, Klein ML (1983) Comparison of
simple potential functions for simulating liquid water. J Chem Phys 79:926–935
190. Abascal JLF, Vega C (2005) A general purpose model for the condensed phases of water:
TIP4P/2005. J Chem Phys 123:234505
191. Warshel A, Levitt M (1976) Theoretical studies of enzymic reactions: dielectric, electrostatic
and steric stabilization of the carbonium ion in the reaction of lysozyme. J Mol Biol
103:227–249
192. Hoogerbrugge P, Koelman J (1992) Simulating microscopic hydrodynamic phenomena with
dissipative particle dynamics. Europhys Lett 19:155–160
193. Espanol P, Warren PB (2017) Perspective: dissipative particle dynamics. J Chem Phys
146:150901
194. Carmesin I, Kremer K (1988) The bond fluctuation method: a new effective algorithm for the
dynamics of polymers in all spatial dimensions. Macromolecules 21:2819–2823
195. Shaffer SJ (1994) Effects of chain topology on polymer dynamics: bulk melts. J Chem Phys
101:4205
196. Meyer KH (1940) Proprietes de polymeres en solution XVI. Interpretation statistique des
proprietes thermodynamiques de systemes binaires liquides. Helv Chirn Acta 23:1063–1070
197. Metropolis N, Rosenbluth AW, Rosenbluth MN, Teller AH, Teller E (1953) Equation of
state calculations by fast computing machines. J Chem Phys 21:1087–1092
198. Murat M, Witten TA (1990) Relaxation in bead-jump polymer simulations. Macromolecules
23:520–527
199. Lal M (1969) ‘Monte Carlo’ computer simulation of chain molecules. Mol Phys 1:
1757–1764
200. Olaj OF, Lantschbauer W (1982) Simulation of chain arrangement in bulk polymer, 1a,b).
Chain dimensions and distribution of the end‐to‐end distance. Macromol Chem Rapid
Commun
201. Pakula T (1987) Cooperative relaxations in condensed macromolecular systems. 1. A model
for computer simulation. Macromolecules 20:679–682
202. Pakula T (2000) Collective dynamics in simple supercooled and polymer liquids. J Mol Liq
86:109–121
203. Polanowski P, Jeszka JK (2007) Microphase separation in two-dimensional athermal
polymer solutions on a triangular lattice. Langmuir 23:8678–8680
204. Polanowski P, Jeszka JK, Li W, Matyjaszewski K (2011) Effect of dilution on branching and
gelation in living copolymerization of monomer and divinyl cross-linker: modeling using
dynamic lattice liquid model (DLL) and Flory-Stockmayer (FS) model. Polymer 52:
5092–5101
205. Polanowski P, Jeszka JK, Matyjaszewski K (2014) Synthesis of star polymers by “core-first”
one–pot method via ATRP: Monte Carlo simulations. Polymer 55:2552–2561
206. Polanowski P, Jeszka JK, Krysiak K, Matyjaszewski K (2015) Influence of intramolecular
crosslinking on gelation in living copolymerization of monomer and divinyl cross-linker.
Monte Carlo simulation studies. Polymer 79:171–178
207. Polanowski P, Sikorski A (2017) Comparison of different models of motion in a crowded
environment: a Monte Carlo study. Soft Matter 13:1693–1701
208. Aseyev V, Tenhu H, Winnik FM (2010) Non-ionic thermoresponsive polymers in water.
Adv Polym Sci 242:29–89
209. Longhi G, Lebon F, Abbate S, Fornili SL (2004) Molecular dynamics simulation of a model
oligomer for poly(N-isopropylamide) in water. Chem Phys Lett 386:123–127
210. Tamai Y, Tanaka H, Nakanishi K (1996) Molecular dynamics study of polymer–water
interaction in hydrogels. 1. Hydrogen-bond structure. Macromolecules 29:6750–6760
211. Wu R, Ji Q, Kong B, Yang X (2008) Molecular dynamics simulations of the hydration of
poly(vinyl methyl ether): hydrogen bonds and quasi-hydrogen bonds. Sci China Ser B Chem
51:736–742
212. Dalgakiran E, Tatlipinar H (2018) Atomistic insights on the LCST behavior of PMEO2MA
in water by molecular dynamics simulations. J Polym Sci B 56:429–441
8 Vibrational Spectroscopy in Analysis of Stimuli-Responsive …
269
simple potential functions for simulating liquid water. J Chem Phys 79:926–935
190. Abascal JLF, Vega C (2005) A general purpose model for the condensed phases of water:
TIP4P/2005. J Chem Phys 123:234505
191. Warshel A, Levitt M (1976) Theoretical studies of enzymic reactions: dielectric, electrostatic
and steric stabilization of the carbonium ion in the reaction of lysozyme. J Mol Biol
103:227–249
192. Hoogerbrugge P, Koelman J (1992) Simulating microscopic hydrodynamic phenomena with
dissipative particle dynamics. Europhys Lett 19:155–160
193. Espanol P, Warren PB (2017) Perspective: dissipative particle dynamics. J Chem Phys
146:150901
194. Carmesin I, Kremer K (1988) The bond fluctuation method: a new effective algorithm for the
dynamics of polymers in all spatial dimensions. Macromolecules 21:2819–2823
195. Shaffer SJ (1994) Effects of chain topology on polymer dynamics: bulk melts. J Chem Phys
101:4205
196. Meyer KH (1940) Proprietes de polymeres en solution XVI. Interpretation statistique des
proprietes thermodynamiques de systemes binaires liquides. Helv Chirn Acta 23:1063–1070
197. Metropolis N, Rosenbluth AW, Rosenbluth MN, Teller AH, Teller E (1953) Equation of
state calculations by fast computing machines. J Chem Phys 21:1087–1092
198. Murat M, Witten TA (1990) Relaxation in bead-jump polymer simulations. Macromolecules
23:520–527
199. Lal M (1969) ‘Monte Carlo’ computer simulation of chain molecules. Mol Phys 1:
1757–1764
200. Olaj OF, Lantschbauer W (1982) Simulation of chain arrangement in bulk polymer, 1a,b).
Chain dimensions and distribution of the end‐to‐end distance. Macromol Chem Rapid
Commun
201. Pakula T (1987) Cooperative relaxations in condensed macromolecular systems. 1. A model
for computer simulation. Macromolecules 20:679–682
202. Pakula T (2000) Collective dynamics in simple supercooled and polymer liquids. J Mol Liq
86:109–121
203. Polanowski P, Jeszka JK (2007) Microphase separation in two-dimensional athermal
polymer solutions on a triangular lattice. Langmuir 23:8678–8680
204. Polanowski P, Jeszka JK, Li W, Matyjaszewski K (2011) Effect of dilution on branching and
gelation in living copolymerization of monomer and divinyl cross-linker: modeling using
dynamic lattice liquid model (DLL) and Flory-Stockmayer (FS) model. Polymer 52:
5092–5101
205. Polanowski P, Jeszka JK, Matyjaszewski K (2014) Synthesis of star polymers by “core-first”
one–pot method via ATRP: Monte Carlo simulations. Polymer 55:2552–2561
206. Polanowski P, Jeszka JK, Krysiak K, Matyjaszewski K (2015) Influence of intramolecular
crosslinking on gelation in living copolymerization of monomer and divinyl cross-linker.
Monte Carlo simulation studies. Polymer 79:171–178
207. Polanowski P, Sikorski A (2017) Comparison of different models of motion in a crowded
environment: a Monte Carlo study. Soft Matter 13:1693–1701
208. Aseyev V, Tenhu H, Winnik FM (2010) Non-ionic thermoresponsive polymers in water.
Adv Polym Sci 242:29–89
209. Longhi G, Lebon F, Abbate S, Fornili SL (2004) Molecular dynamics simulation of a model
oligomer for poly(N-isopropylamide) in water. Chem Phys Lett 386:123–127
210. Tamai Y, Tanaka H, Nakanishi K (1996) Molecular dynamics study of polymer–water
interaction in hydrogels. 1. Hydrogen-bond structure. Macromolecules 29:6750–6760
211. Wu R, Ji Q, Kong B, Yang X (2008) Molecular dynamics simulations of the hydration of
poly(vinyl methyl ether): hydrogen bonds and quasi-hydrogen bonds. Sci China Ser B Chem
51:736–742
212. Dalgakiran E, Tatlipinar H (2018) Atomistic insights on the LCST behavior of PMEO2MA
in water by molecular dynamics simulations. J Polym Sci B 56:429–441
8 Vibrational Spectroscopy in Analysis of Stimuli-Responsive …
269