Temperature Dependence Study of Water Dynamics in Fluorohectorite Clays Using Molecular Dynamics Simulations

<div>The RDF analysis of <svg height="12.7178pt" id="M60" style="vertical-align:-3.42947pt" version="1.1" viewbox="-0.0498162 -9.28833 22.0606 12.7178" width="22.0606pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M546 430L539 434C529 434 505 438 495 440C473 444 450 448 430 448C352 448 265 412 213 366C145 306 96 203 96 103C96 22 135 -12 160 -12C190 -12 238 14 262 32C310 68 368 120 411 184H413C403 117 396 75 384 21C353 -118 325 -158 291 -184C270 -200 241 -205 208 -205C133 -205 90 -164 74 -110C70 -98 58 -100 49 -107C34 -119 23 -140 23 -155C23 -190 74 -261 166 -261C219 -261 280 -233 314 -208C383 -157 446 -79 470 81C491 223 529 388 546 430ZM456 386C452 357 433 283 420 252C402 216 366 174 325 129C288 88 239 56 212 56C192 56 182 77 182 120C182 165 199 242 226 292C256 348 281 377 311 389C327 395 353 402 375 402C408 402 436 394 456 386Z"></path></g><g transform="matrix(.013,0,0,-0.013,7.398,0)"><path d="M300 -147C201 -63 143 98 143 270S200 602 300 686L282 710C136 610 70 450 70 271V270C70 89 136 -72 282 -170L300 -147Z"></path></g><g transform="matrix(.013,0,0,-0.013,11.896,0)"><path d="M393 379C402 394 400 411 393 422C384 437 365 448 348 448C301 448 237 372 186 285H182L193 335C210 408 205 448 178 448C150 448 80 402 29 344L45 321C80 355 114 373 122 373C128 373 130 365 124 330C106 228 76 98 50 -5L57 -12C82 -5 112 3 132 6L172 203C196 256 234 304 254 329C275 355 293 367 306 367C318 367 330 360 342 348C347 343 355 343 365 350S386 367 393 379Z"></path></g><g transform="matrix(.013,0,0,-0.013,17.384,0)"><path d="M275 270C275 450 212 609 64 710L45 686C145 604 203 442 203 270S147 -63 45 -147L64 -170C213 -68 275 89 275 270Z"></path></g></svg> at T = 300 K. Colors: red for cation-OW, black for cation-OB, and blue for cation-HW. Cations from left to right are Li<span class="nowrap"><svg height="10.8465pt" id="M61" style="vertical-align:-0.04980087pt" version="1.1" viewbox="-0.0498162 -10.7967 8.35394 10.8465" width="8.35394pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.0091,0,0,-0.0091,2.175,-5.741)"><path d="M556 236V289H337V504H275V289H56V236H275V-4H337V236H556Z"></path></g></svg>,</span> Na<span class="nowrap"><svg height="10.8465pt" id="M62" style="vertical-align:-0.04980087pt" version="1.1" viewbox="-0.0498162 -10.7967 8.35394 10.8465" width="8.35394pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.0091,0,0,-0.0091,2.175,-5.741)"><path d="M556 236V289H337V504H275V289H56V236H275V-4H337V236H556Z"></path></g></svg>,</span> K<span class="nowrap"><svg height="10.8465pt" id="M63" style="vertical-align:-0.04980087pt" version="1.1" viewbox="-0.0498162 -10.7967 8.35394 10.8465" width="8.35394pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.0091,0,0,-0.0091,2.175,-5.741)"><path d="M556 236V289H337V504H275V289H56V236H275V-4H337V236H556Z"></path></g></svg>,</span> and Cs<span class="nowrap"><svg height="10.8465pt" id="M64" style="vertical-align:-0.04980087pt" version="1.1" viewbox="-0.0498162 -10.7967 8.35394 10.8465" width="8.35394pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.0091,0,0,-0.0091,2.175,-5.741)"><path d="M556 236V289H337V504H275V289H56V236H275V-4H337V236H556Z"></path></g></svg>,</span> respectively. For the interpretations of the references to color in this plot legend, the reader is referred to the web-version.</div>

Advances in Condensed Matter Physics

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Figure 4

Figure 4: Temperature Dependence Study of Water Dynamics in Fluorohectorite Clays Using Molecular Dynamics Simulations 