Dynamics of Ionic and Bonding Defects in Quasi‐One‐Dimensional Hydrogen‐Bonded Chains

Abstract

The motion of extended ion (orientational) defects in quasi-one-dimensional hydrogen-bondcd chains is studied for the double-well potential model of a proton in the prcsencc of applied external fields. ~CCJJenOBaHO HBAXeHIle llPOTR~eH11b1X IlOHHbIX (OPLleHTa4MOHHblX) ne@eKTOB KBa3LlOZ-HOMePHblX BO~OPORHOCBRBaHHbIX MOJleKyJIRplIbIX UenOYeK B MOnedlFIX C RBYXbRMHblM noTeiruaanoM a m npoToHa n p~ HanoxeHm BHetuHax nonel. l ) UI. Metrologicheskaya 14 b, Sd-252 130 Kiev, USSR. Dynamics of Ionic and Bonding Defects in Quasi-ID Hydrogen-Bonded Chains eters are introduced,

Propagation of proton solitons in hydrogen-bonded chains with an asymmetric double-well potential

“…Considering the influence of the motion of the heavy-ion sublattice on the proton sublattice, the two-component soliton model for proton transport has been investigated by a number of authors in HB chains with a symmetric double-well potential [31][32][33]. However, there are many cases where the heavy-ion sublattice is not an ideal simplex atomic lattice and the protons move in an asymmetric double-minima potential [17,19,34]. For example, in α-helical proteins and an acetanilide (ACN) crystal, the hydrogen bridge is asymmetric.…”

“…Substituting equations ( 19) and (20) into equations ( 17) and ( 18) and balancing higher-order linear terms with any order nonlinear terms, we obtain the values for i, j as 1. By replacing the values of i, j using symbolic computation, we obtain a set of algebraic equations for equation (17) as…”

“…In this model, the proton transport is determined by a double-well potential and the coupling interaction between the protons and heavy ions provides a mechanism to reduce the height of the barrier that the proton has to overcome to pass from one molecule to the other. Further investigations have been pursued in a number of works [16][17][18][19][20], in which a variety of theoretical extensions involving one component protonic chain with a new parameter, double periodic, on-site potential have been achieved. These models are effective only in explaining the transfer of the Antonchenko-Davydov-Zolotaryuk (ADZ) model; various approaches using the same basic idea have been proposed.…”

Dynamic properties of proton transfer in hydrogen-bonded molecular systems

“…As far as our model Hamiltonian is concerned, not only is the physical idea very clear and easily understandable, but it also has high symmetry and one-to-one correspondence between H p and H int . It completely and exactly represents the dynamic features and states of the proton and heavy ion and the interactions between them occurring in the systems when compared with the ADZ model and other models [1,2,[13][14][15][16][17][18][19][23][24][25][26][27][28]. In fact, the above Hamiltonian in our model not only includes the optical vibration of the protons, but also the resonant interaction caused by the electromagnetic interactions between neighbouring protons, and it also takes into account both the change of the relative displacement of the neighbouring heavy ions resulting from the vibration of the proton and the correlation interaction between the neighbouring protons.…”

“…Further investigations have given solutions for a far greater range of velocities [2,14]. The problem was further pursued in a number of papers [15][16][17][18][19][20][21][22][23][24][25][26][27] in which a variety of theoretical extensions-involving also Pnevmatikos et al's [35] one-component protonic chain with a new two-parameter, double periodic, on-site potential-have been achieved. The basic idea of the ADZ model is that the coupling between the oxygen atoms and protons have only one mechanism to reduce the height of the barrier which protons have to overcome to pass from one molecule to another.…”