id sid tid token lemma pos pn89d50792k 1 1 this this DET pn89d50792k 1 2 thesis thesis NOUN pn89d50792k 1 3 demonstrates demonstrate VERB pn89d50792k 1 4 the the DET pn89d50792k 1 5 use use NOUN pn89d50792k 1 6 of of ADP pn89d50792k 1 7 classical classical ADJ pn89d50792k 1 8 molecular molecular ADJ pn89d50792k 1 9 simulations simulation NOUN pn89d50792k 1 10 to to PART pn89d50792k 1 11 provide provide VERB pn89d50792k 1 12 a a DET pn89d50792k 1 13 fundamental fundamental ADJ pn89d50792k 1 14 understanding understanding NOUN pn89d50792k 1 15 of of ADP pn89d50792k 1 16 the the DET pn89d50792k 1 17 molecular molecular ADJ pn89d50792k 1 18 interactions interaction NOUN pn89d50792k 1 19 in in ADP pn89d50792k 1 20 surfactant surfactant NOUN pn89d50792k 1 21 solutions solution NOUN pn89d50792k 1 22 that that PRON pn89d50792k 1 23 govern govern VERB pn89d50792k 1 24 the the DET pn89d50792k 1 25 macroscopic macroscopic ADJ pn89d50792k 1 26 behavior behavior NOUN pn89d50792k 1 27 of of ADP pn89d50792k 1 28 the the DET pn89d50792k 1 29 system system NOUN pn89d50792k 1 30 . . PUNCT pn89d50792k 2 1 two two NUM pn89d50792k 2 2 directly directly ADV pn89d50792k 2 3 related relate VERB pn89d50792k 2 4 projects project NOUN pn89d50792k 2 5 are be AUX pn89d50792k 2 6 highlighted highlight VERB pn89d50792k 2 7 as as ADP pn89d50792k 2 8 follows:• follows:• ADV pn89d50792k 2 9 understanding understand VERB pn89d50792k 2 10 the the DET pn89d50792k 2 11 cytotoxic cytotoxic ADJ pn89d50792k 2 12 mechanisms mechanism NOUN pn89d50792k 2 13 of of ADP pn89d50792k 2 14 aqueous aqueous ADJ pn89d50792k 2 15 ionic ionic ADJ pn89d50792k 2 16 liquids liquid NOUN pn89d50792k 2 17 towards towards ADP pn89d50792k 2 18 a a DET pn89d50792k 2 19 model model NOUN pn89d50792k 2 20 cell cell NOUN pn89d50792k 2 21 membrane membrane NOUN pn89d50792k 2 22 • • PUNCT pn89d50792k 2 23 predicting predict VERB pn89d50792k 2 24 the the DET pn89d50792k 2 25 adsorption adsorption NOUN pn89d50792k 2 26 isotherms isotherm NOUN pn89d50792k 2 27 of of ADP pn89d50792k 2 28 nonionic nonionic ADJ pn89d50792k 2 29 surfactants surfactant NOUN pn89d50792k 2 30 at at ADP pn89d50792k 2 31 the the DET pn89d50792k 2 32 air air NOUN pn89d50792k 2 33 - - PUNCT pn89d50792k 2 34 water water NOUN pn89d50792k 2 35 interface interface NOUN pn89d50792k 2 36 in in ADP pn89d50792k 2 37 the the DET pn89d50792k 2 38 former former ADJ pn89d50792k 2 39 ( ( PUNCT pn89d50792k 2 40 comprising comprise VERB pn89d50792k 2 41 the the DET pn89d50792k 2 42 majority majority NOUN pn89d50792k 2 43 of of ADP pn89d50792k 2 44 this this DET pn89d50792k 2 45 thesis thesis NOUN pn89d50792k 2 46 ) ) PUNCT pn89d50792k 2 47 , , PUNCT pn89d50792k 2 48 molecular molecular ADJ pn89d50792k 2 49 dynamics dynamic NOUN pn89d50792k 2 50 simulations simulation NOUN pn89d50792k 2 51 of of ADP pn89d50792k 2 52 aqueous aqueous ADJ pn89d50792k 2 53 ionic ionic ADJ pn89d50792k 2 54 liquids liquid NOUN pn89d50792k 2 55 ( ( PUNCT pn89d50792k 2 56 ils il NOUN pn89d50792k 2 57 ) ) PUNCT pn89d50792k 2 58 are be AUX pn89d50792k 2 59 performed perform VERB pn89d50792k 2 60 with with ADP pn89d50792k 2 61 a a DET pn89d50792k 2 62 lipid lipid ADJ pn89d50792k 2 63 bilayer bilayer NOUN pn89d50792k 2 64 as as ADP pn89d50792k 2 65 a a DET pn89d50792k 2 66 model model NOUN pn89d50792k 2 67 cell cell NOUN pn89d50792k 2 68 membrane membrane NOUN pn89d50792k 2 69 . . PUNCT pn89d50792k 3 1 while while SCONJ pn89d50792k 3 2 ionic ionic ADJ pn89d50792k 3 3 liquids liquid NOUN pn89d50792k 3 4 have have AUX pn89d50792k 3 5 been be AUX pn89d50792k 3 6 the the DET pn89d50792k 3 7 subject subject NOUN pn89d50792k 3 8 of of ADP pn89d50792k 3 9 extensive extensive ADJ pn89d50792k 3 10 research research NOUN pn89d50792k 3 11 in in ADP pn89d50792k 3 12 the the DET pn89d50792k 3 13 past past ADJ pn89d50792k 3 14 decade decade NOUN pn89d50792k 3 15 , , PUNCT pn89d50792k 3 16 the the DET pn89d50792k 3 17 risks risk NOUN pn89d50792k 3 18 associated associate VERB pn89d50792k 3 19 with with ADP pn89d50792k 3 20 their their PRON pn89d50792k 3 21 unknown unknown ADJ pn89d50792k 3 22 toxicities toxicity NOUN pn89d50792k 3 23 have have AUX pn89d50792k 3 24 persisted persist VERB pn89d50792k 3 25 as as ADP pn89d50792k 3 26 a a DET pn89d50792k 3 27 major major ADJ pn89d50792k 3 28 bottleneck bottleneck NOUN pn89d50792k 3 29 in in ADP pn89d50792k 3 30 their their PRON pn89d50792k 3 31 commercialization commercialization NOUN pn89d50792k 3 32 . . PUNCT pn89d50792k 4 1 this this DET pn89d50792k 4 2 work work NOUN pn89d50792k 4 3 provides provide VERB pn89d50792k 4 4 crucial crucial ADJ pn89d50792k 4 5 molecular molecular ADJ pn89d50792k 4 6 - - PUNCT pn89d50792k 4 7 level level NOUN pn89d50792k 4 8 detail detail NOUN pn89d50792k 4 9 on on ADP pn89d50792k 4 10 the the DET pn89d50792k 4 11 cytotoxic cytotoxic ADJ pn89d50792k 4 12 mechanisms mechanism NOUN pn89d50792k 4 13 of of ADP pn89d50792k 4 14 ionic ionic ADJ pn89d50792k 4 15 liquids liquid NOUN pn89d50792k 4 16 towards towards ADP pn89d50792k 4 17 biological biological ADJ pn89d50792k 4 18 membranes membrane NOUN pn89d50792k 4 19 that that PRON pn89d50792k 4 20 can can AUX pn89d50792k 4 21 help help VERB pn89d50792k 4 22 guide guide VERB pn89d50792k 4 23 the the DET pn89d50792k 4 24 rational rational ADJ pn89d50792k 4 25 design design NOUN pn89d50792k 4 26 of of ADP pn89d50792k 4 27 novel novel NOUN pn89d50792k 4 28 , , PUNCT pn89d50792k 4 29 nontoxic nontoxic ADJ pn89d50792k 4 30 ionic ionic ADJ pn89d50792k 4 31 liquids liquid NOUN pn89d50792k 4 32 . . PUNCT pn89d50792k 5 1 both both CCONJ pn89d50792k 5 2 atomistic atomistic ADJ pn89d50792k 5 3 and and CCONJ pn89d50792k 5 4 coarse coarse ADJ pn89d50792k 5 5 - - PUNCT pn89d50792k 5 6 grained grain VERB pn89d50792k 5 7 simulations simulation NOUN pn89d50792k 5 8 are be AUX pn89d50792k 5 9 used use VERB pn89d50792k 5 10 to to PART pn89d50792k 5 11 investigate investigate VERB pn89d50792k 5 12 the the DET pn89d50792k 5 13 molecular molecular ADJ pn89d50792k 5 14 mechanistic mechanistic ADJ pn89d50792k 5 15 pathways pathway NOUN pn89d50792k 5 16 through through ADP pn89d50792k 5 17 which which PRON pn89d50792k 5 18 ils il NOUN pn89d50792k 5 19 can can AUX pn89d50792k 5 20 disrupt disrupt VERB pn89d50792k 5 21 a a DET pn89d50792k 5 22 model model NOUN pn89d50792k 5 23 cell cell NOUN pn89d50792k 5 24 membrane membrane NOUN pn89d50792k 5 25 , , PUNCT pn89d50792k 5 26 consistent consistent ADJ pn89d50792k 5 27 with with ADP pn89d50792k 5 28 the the DET pn89d50792k 5 29 experimental experimental ADJ pn89d50792k 5 30 observations observation NOUN pn89d50792k 5 31 of of ADP pn89d50792k 5 32 a a DET pn89d50792k 5 33 supported support VERB pn89d50792k 5 34 lipid lipid ADJ pn89d50792k 5 35 bilayer bilayer NOUN pn89d50792k 5 36 in in ADP pn89d50792k 5 37 aqueous aqueous ADJ pn89d50792k 5 38 il il PROPN pn89d50792k 5 39 media.in media.in X pn89d50792k 5 40 the the DET pn89d50792k 5 41 latter latter ADJ pn89d50792k 5 42 , , PUNCT pn89d50792k 5 43 a a DET pn89d50792k 5 44 newly newly ADV pn89d50792k 5 45 - - PUNCT pn89d50792k 5 46 developed develop VERB pn89d50792k 5 47 monte monte PROPN pn89d50792k 5 48 carlo carlo PROPN pn89d50792k 5 49 scheme scheme NOUN pn89d50792k 5 50 for for ADP pn89d50792k 5 51 simulations simulation NOUN pn89d50792k 5 52 of of ADP pn89d50792k 5 53 surfactant surfactant ADJ pn89d50792k 5 54 solutions solution NOUN pn89d50792k 5 55 is be AUX pn89d50792k 5 56 presented present VERB pn89d50792k 5 57 . . PUNCT pn89d50792k 6 1 specifically specifically ADV pn89d50792k 6 2 , , PUNCT pn89d50792k 6 3 this this DET pn89d50792k 6 4 scheme scheme NOUN pn89d50792k 6 5 is be AUX pn89d50792k 6 6 used use VERB pn89d50792k 6 7 to to PART pn89d50792k 6 8 predict predict VERB pn89d50792k 6 9 bulk bulk ADJ pn89d50792k 6 10 concentrations concentration NOUN pn89d50792k 6 11 and and CCONJ pn89d50792k 6 12 interfacial interfacial ADJ pn89d50792k 6 13 tensions tension NOUN pn89d50792k 6 14 at at ADP pn89d50792k 6 15 various various ADJ pn89d50792k 6 16 coverages coverage NOUN pn89d50792k 6 17 of of ADP pn89d50792k 6 18 surfactants surfactant NOUN pn89d50792k 6 19 at at ADP pn89d50792k 6 20 the the DET pn89d50792k 6 21 air air NOUN pn89d50792k 6 22 - - PUNCT pn89d50792k 6 23 water water NOUN pn89d50792k 6 24 interface interface NOUN pn89d50792k 6 25 . . PUNCT pn89d50792k 7 1 since since SCONJ pn89d50792k 7 2 the the DET pn89d50792k 7 3 actual actual ADJ pn89d50792k 7 4 concentration concentration NOUN pn89d50792k 7 5 regime regime NOUN pn89d50792k 7 6 of of ADP pn89d50792k 7 7 these these DET pn89d50792k 7 8 systems system NOUN pn89d50792k 7 9 of of ADP pn89d50792k 7 10 interest interest NOUN pn89d50792k 7 11 are be AUX pn89d50792k 7 12 typically typically ADV pn89d50792k 7 13 very very ADV pn89d50792k 7 14 dilute dilute NOUN pn89d50792k 7 15 ( ( PUNCT pn89d50792k 7 16 & & CCONJ pn89d50792k 7 17 lt;< lt;< PROPN pn89d50792k 7 18 ; ; PUNCT pn89d50792k 7 19 10−5 10−5 NUM pn89d50792k 7 20 mol mol PROPN pn89d50792k 7 21 . . PUNCT pn89d50792k 7 22 frac frac PROPN pn89d50792k 7 23 . . PUNCT pn89d50792k 7 24 ) ) PUNCT pn89d50792k 7 25 , , PUNCT pn89d50792k 7 26 monte monte PROPN pn89d50792k 7 27 carlo carlo PROPN pn89d50792k 7 28 simulations simulation NOUN pn89d50792k 7 29 can can AUX pn89d50792k 7 30 , , PUNCT pn89d50792k 7 31 in in ADP pn89d50792k 7 32 principle principle NOUN pn89d50792k 7 33 , , PUNCT pn89d50792k 7 34 provide provide VERB pn89d50792k 7 35 an an DET pn89d50792k 7 36 advantage advantage NOUN pn89d50792k 7 37 over over ADP pn89d50792k 7 38 molecular molecular ADJ pn89d50792k 7 39 dynamics dynamic NOUN pn89d50792k 7 40 simulations simulation NOUN pn89d50792k 7 41 , , PUNCT pn89d50792k 7 42 as as SCONJ pn89d50792k 7 43 insertion insertion NOUN pn89d50792k 7 44 / / SYM pn89d50792k 7 45 deletion deletion NOUN pn89d50792k 7 46 moves move NOUN pn89d50792k 7 47 allow allow VERB pn89d50792k 7 48 the the DET pn89d50792k 7 49 system system NOUN pn89d50792k 7 50 to to PART pn89d50792k 7 51 reach reach VERB pn89d50792k 7 52 concentrations concentration NOUN pn89d50792k 7 53 below below ADP pn89d50792k 7 54 those those PRON pn89d50792k 7 55 limited limit VERB pn89d50792k 7 56 by by ADP pn89d50792k 7 57 system system NOUN pn89d50792k 7 58 size size NOUN pn89d50792k 7 59 and and CCONJ pn89d50792k 7 60 within within ADP pn89d50792k 7 61 reasonable reasonable ADJ pn89d50792k 7 62 computational computational ADJ pn89d50792k 7 63 cost cost NOUN pn89d50792k 7 64 . . PUNCT pn89d50792k 8 1 in in ADP pn89d50792k 8 2 performing perform VERB pn89d50792k 8 3 these these DET pn89d50792k 8 4 simulations simulation NOUN pn89d50792k 8 5 , , PUNCT pn89d50792k 8 6 state state NOUN pn89d50792k 8 7 - - PUNCT pn89d50792k 8 8 of of ADP pn89d50792k 8 9 - - PUNCT pn89d50792k 8 10 the the DET pn89d50792k 8 11 - - PUNCT pn89d50792k 8 12 art art NOUN pn89d50792k 8 13 monte monte PROPN pn89d50792k 8 14 carlo carlo PROPN pn89d50792k 8 15 moves move NOUN pn89d50792k 8 16 are be AUX pn89d50792k 8 17 implemented implement VERB pn89d50792k 8 18 in in ADP pn89d50792k 8 19 the the DET pn89d50792k 8 20 gibbs gibbs PROPN pn89d50792k 8 21 ensemble ensemble NOUN pn89d50792k 8 22 framework framework NOUN pn89d50792k 8 23 . . PUNCT pn89d50792k 9 1 these these DET pn89d50792k 9 2 moves move NOUN pn89d50792k 9 3 vastly vastly ADV pn89d50792k 9 4 improve improve VERB pn89d50792k 9 5 sampling sample VERB pn89d50792k 9 6 and and CCONJ pn89d50792k 9 7 help help VERB pn89d50792k 9 8 overcome overcome VERB pn89d50792k 9 9 the the DET pn89d50792k 9 10 classical classical ADJ pn89d50792k 9 11 " " PUNCT pn89d50792k 9 12 insertion insertion NOUN pn89d50792k 9 13 problem problem NOUN pn89d50792k 9 14 " " PUNCT pn89d50792k 9 15 of of ADP pn89d50792k 9 16 large large ADJ pn89d50792k 9 17 molecules molecule NOUN pn89d50792k 9 18 in in ADP pn89d50792k 9 19 a a DET pn89d50792k 9 20 condensed condensed ADJ pn89d50792k 9 21 medium medium NOUN pn89d50792k 9 22 . . PUNCT pn89d50792k 10 1 the the DET pn89d50792k 10 2 future future ADJ pn89d50792k 10 3 outlook outlook NOUN pn89d50792k 10 4 of of ADP pn89d50792k 10 5 this this DET pn89d50792k 10 6 methodology methodology NOUN pn89d50792k 10 7 as as ADV pn89d50792k 10 8 well well ADV pn89d50792k 10 9 as as ADP pn89d50792k 10 10 its its PRON pn89d50792k 10 11 limitations limitation NOUN pn89d50792k 10 12 are be AUX pn89d50792k 10 13 also also ADV pn89d50792k 10 14 discussed discuss VERB pn89d50792k 10 15 in in ADP pn89d50792k 10 16 detail detail NOUN pn89d50792k 10 17 . . PUNCT