Intermolecular Force Field Parameters Optimization for Computer Simulations of CH<sub>4</sub> in ZIF-8

<div>Comparison between <svg height="11.9316pt" id="M55" style="vertical-align:-3.2957pt" version="1.1" viewbox="-0.0498162 -8.6359 29.3115 11.9316" width="29.3115pt" 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="M600 0V24L339 665L311 657L43 24V0H600ZM497 50H107L303 539L497 50Z" id="g113-133"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="641" vert-adv-y="641"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,8.327,0)"><path d="M593 650H142L136 622C219 616 224 611 209 531L130 120C114 39 108 34 23 28L17 0H501C518 32 557 130 568 158L540 169C519 132 495 93 469 70C439 43 409 35 332 35C272 35 241 37 225 50C211 61 211 89 222 149L253 320H350C441 320 443 312 441 239H471L510 434H481C455 366 448 358 360 358H260L303 572C311 613 312 615 348 615H431C509 615 522 603 532 581C544 555 546 531 545 491L574 493C583 555 592 631 593 650Z" id="g113-70"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="616" vert-adv-y="616"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,16.27,3.132)"><path d="M618 181C565 77 513 26 413 26C264 26 151 150 151 336C151 486 240 625 407 625C516 625 573 582 600 475L634 483C627 540 622 581 613 638C585 643 518 665 435 665C211 665 46 526 46 315C46 158 157 -15 406 -15C480 -15 564 4 594 12C612 43 638 121 651 168L618 181Z" id="g58-65"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="673" vert-adv-y="673"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,22.476,3.132)"><path d="M618 181C565 77 513 26 413 26C264 26 151 150 151 336C151 486 240 625 407 625C516 625 573 582 600 475L634 483C627 540 622 581 613 638C585 643 518 665 435 665C211 665 46 526 46 315C46 158 157 -15 406 -15C480 -15 564 4 594 12C612 43 638 121 651 168L618 181Z" id="g58-65"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="673" vert-adv-y="673"></glyph.data></g></svg> (red line), <svg height="11.8631pt" id="M56" style="vertical-align:-3.227201pt" version="1.1" viewbox="-0.0498162 -8.6359 48.1642 11.8631" width="48.1642pt" 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="M600 0V24L339 665L311 657L43 24V0H600ZM497 50H107L303 539L497 50Z" id="g113-133"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="641" vert-adv-y="641"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,8.327,0)"><path d="M593 650H142L136 622C219 616 224 611 209 531L130 120C114 39 108 34 23 28L17 0H501C518 32 557 130 568 158L540 169C519 132 495 93 469 70C439 43 409 35 332 35C272 35 241 37 225 50C211 61 211 89 222 149L253 320H350C441 320 443 312 441 239H471L510 434H481C455 366 448 358 360 358H260L303 572C311 613 312 615 348 615H431C509 615 522 603 532 581C544 555 546 531 545 491L574 493C583 555 592 631 593 650Z" id="g113-70"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="616" vert-adv-y="616"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,16.27,3.132)"><path d="M682 0V33C615 38 603 49 571 134C507 305 441 494 378 665L343 655L136 136C101 48 86 41 22 33V0H246V33C170 41 161 50 183 112C196 152 209 192 224 232H441C461 176 478 126 493 87C504 49 499 41 433 33V0H682ZM425 279H242C273 363 303 448 335 533H337L425 279Z" id="g58-63"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="703" vert-adv-y="703"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,22.667,3.132)"><path d="M871 0V33C783 41 780 45 777 152L768 506C765 610 771 609 860 617V650H683L453 157L228 650H59V617C150 609 154 606 146 481L132 275C124 170 117 125 112 93C105 50 84 39 27 34V0H267V34C200 39 176 48 173 93C170 130 171 172 176 256L190 540H192L414 8H438L682 554H685L689 152C689 45 686 41 604 33V0H871Z" id="g58-75"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="902" vert-adv-y="902"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,30.875,3.132)"><path d="M384 354C435 370 515 408 515 502C515 549 494 593 459 616C426 639 384 650 308 650H45V618C127 613 130 606 130 524V127C130 45 125 38 37 33V0H262C342 0 409 12 461 40C521 73 558 124 558 192C558 295 481 336 384 352V354ZM217 365V556C217 587 221 597 229 604C238 611 261 615 288 615C382 615 421 558 421 490C421 406 374 365 266 365H217ZM217 327H264C384 327 457 284 457 183C457 80 383 38 301 38C235 38 217 55 217 127V327Z" id="g58-64"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="598" vert-adv-y="598"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,36.29,3.132)"><path d="M522 166C507 123 488 90 472 71C449 44 419 38 347 38C296 38 261 38 242 51C223 63 217 85 217 132V315H311C398 315 406 310 419 239H453V433H419C406 365 401 358 311 358H217V580C217 609 219 612 251 612H331C400 612 427 604 440 584C453 561 463 541 472 498L506 502C501 558 497 627 497 650H43V618C122 610 130 609 130 520V128C130 46 121 40 30 32V0H521C529 30 552 128 557 162L522 166Z" id="g58-67"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="580" vert-adv-y="580"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,41.568,3.132)"><path d="M639 21C616 28 593 39 566 68C542 92 523 117 486 170C457 215 415 282 397 314C472 346 524 398 524 485C524 545 497 590 456 617C417 641 369 650 296 650H43V617C122 612 130 608 130 523V129C130 45 122 38 38 33V0H306V33C225 38 216 45 216 129V282H249C302 282 319 270 336 243C365 195 401 132 436 84C483 18 525 -5 597 -8C610 -9 622 -9 635 -9L639 21ZM216 319V559C216 586 219 596 227 603S250 613 281 613C356 613 429 576 429 469C429 416 413 379 374 348C349 327 316 319 265 319H216Z" id="g58-80"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="632" vert-adv-y="632"></glyph.data></g></svg> (dash-purple), and <svg height="11.8174pt" id="M57" style="vertical-align:-3.1815pt" version="1.1" viewbox="-0.0498162 -8.6359 28.9644 11.8174" width="28.9644pt" 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="M600 0V24L339 665L311 657L43 24V0H600ZM497 50H107L303 539L497 50Z" id="g113-133"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="641" vert-adv-y="641"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,8.327,0)"><path d="M593 650H142L136 622C219 616 224 611 209 531L130 120C114 39 108 34 23 28L17 0H501C518 32 557 130 568 158L540 169C519 132 495 93 469 70C439 43 409 35 332 35C272 35 241 37 225 50C211 61 211 89 222 149L253 320H350C441 320 443 312 441 239H471L510 434H481C455 366 448 358 360 358H260L303 572C311 613 312 615 348 615H431C509 615 522 603 532 581C544 555 546 531 545 491L574 493C583 555 592 631 593 650Z" id="g113-70"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="616" vert-adv-y="616"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,16.27,3.132)"><path d="M43 650V617C122 612 130 606 130 522V128C130 44 122 37 34 32V0H275C400 0 497 25 573 82C652 142 698 229 698 350C698 445 662 518 613 565C549 625 456 650 327 650H43ZM217 544C217 580 220 591 229 599C240 607 264 613 311 613C380 613 437 599 482 570C561 523 598 436 598 336C598 177 511 40 324 40C248 40 217 61 217 135V544Z" id="g58-66"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="744" vert-adv-y="744"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,22.976,3.132)"><path d="M522 166C507 123 488 90 472 71C449 44 419 38 347 38C296 38 261 38 242 51C223 63 217 85 217 132V315H311C398 315 406 310 419 239H453V433H419C406 365 401 358 311 358H217V580C217 609 219 612 251 612H331C400 612 427 604 440 584C453 561 463 541 472 498L506 502C501 558 497 627 497 650H43V618C122 610 130 609 130 520V128C130 46 121 40 30 32V0H521C529 30 552 128 557 162L522 166Z" id="g58-67"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="580" vert-adv-y="580"></glyph.data></g></svg> (dot-black) energies of some CH<sub>4</sub>-[C<sub>4</sub>N<sub>2</sub>H<sub>5</sub>]<sup>−</sup> complexes.</div>

Journal of Nanotechnology

fig3

Figure 3

Figure 3: Intermolecular Force Field Parameters Optimization for Computer Simulations of CH<sub>4</sub> in ZIF-8 

Journal of Nanotechnology

Intermolecular Force Field Parameters Optimization for Computer Simulations of CH4 in ZIF-8

Figure 3

Intermolecular Force Field Parameters Optimization for Computer Simulations of CH₄ in ZIF-8